Cortex Discovery - Model 1.18i
Panobinostat
O=C(NO)\C=C\c1ccc(cc1)CNCCc3c2ccccc2[nH]c3C
Physicochemical
target
predictions
1
other info
Log P
log P =
1.8 ± 0.3
log P < 5 with prob
0.998
prior = 0.904
Solubility in water
S =
10
-3.3 ± 0.6
mol/l
S
= 1.5 mmol/l
S > 10 mg/l with prob
0.945
prior = 0.764
ADE
target
predictions
1
other info
Solubility in FaSSIF
S =
10
1.7 ± 0.3
mg/l
S
= 55 mg/l
S > 10 mg/l with prob
0.943
prior = 0.738
PAMPA permeability
P
app
=
10
0.9 ± 0.5
nm/s
P
app
= 14 nm/s
P
app
< 50 nm/s with prob
0.808
prior = 0.423
Caco-2 A→B permeability
P
app
=
10
1.4 ± 0.3
nm/s
P
app
= 30 nm/s
Fraction unbound in plasma
f
U
=
10
-1.2 ± 0.2
f
U
= 0.073
f
U
< 0.1 with prob
0.845
prior = 0.563
Half-life in plasma
t
½
=
10
1.7 ± 0.2
hr
t
½
= 53 hr
t
½
> 15 hr with prob
0.808
prior = 0.246
Half-life in liver microsome
t
½
=
10
1.6 ± 0.2
min
t
½
= 42 min
Metabolism
target
predictions
1
other info
confidence
2
CYP2D6
antagonist with prob
0.902
prior = 0.417
max efficacy =
pEC
50
=
1.0 ± 0.2
5.2 ± 0.6
hill slope = 0.61
CYP3A4
antagonist with prob
0.852
prior = 0.495
max efficacy =
pEC
50
=
0.8 ± 0.2
4.9 ± 0.5
hill slope = 1.0
CYP19A1
antagonist with prob
0.707
prior = 0.048
pEC
50
=
5.2 ± 0.3
CAR
inhibitor with prob
0.574
prior = 0.031
max efficacy =
0.8 ± 0.3
pEC
50
=
5.9 ± 0.2
PXR
agonist with prob
0.650
prior = 0.252
Toxicity
target
predictions
1
other info
confidence
2
hERG
inhibitor with prob
0.554
prior = 0.142
max efficacy =
pEC
50
=
0.91 ± 0.14
5.1 ± 0.4
hill slope = 0.67
IEC-6 cells
cytotoxic at 5 µM with prob
0.597
prior = 0.008
HEK293 cells
cytotoxic with prob
0.878
prior = 0.096
max efficacy =
pEC
50
=
0.98 ± 0.16
4.21 ± 0.17
hill slope = 1.6
1
Predictions are bayesian posteriors which are bernoulli, normal or huber distributions. Confidence intervals specified to ±σ.
2
Based on posterior entropy for prior of 0.5