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Compound Detail

CHEMBL151870

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CC1=C(/C=C/C#Cc2ccc(C(=O)O)cc2)C(C)(C)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151870
Phase Preclinical
Structure Type MOL
InChI Key BNVDMMYUHOFRII-WEVVVXLNSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
4.82
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22O2
MW 294.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.17

Activity Summary

EC50 7 meas. best 8.7
Kd 3 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor beta
CHEMBL2008
 EC50 8.7 8.425 2.0 2
Retinoic acid receptor gamma
CHEMBL2003
 EC50 8.0 8.0 10.0 2
Retinoic acid receptor beta
CHEMBL2008
 Kd 7.7 7.7 20.0 1
Retinoic acid receptor alpha
CHEMBL2055
 Kd 6.87 6.87 135.0 1
Retinoic acid receptor gamma
CHEMBL2003
 Kd 6.72 6.72 190.0 1
Retinoic acid receptor alpha
CHEMBL2055
 EC50 6.36 6.29 435.0 2
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor beta EC50 = 2.0 nM 8.7 Transcriptional activation of retinoic acid receptor RAR beta -
Retinoic acid receptor beta EC50 = 7.0 nM 8.15 Ability to inhibit TTNPB-induced transactivation at retinoic acid receptor beta 11277515
Retinoic acid receptor gamma EC50 = 10.0 nM 8.0 Ability to inhibit TTNPB-induced transactivation at retinoic acid receptor gamma 11277515
Retinoic acid receptor gamma EC50 = 10.0 nM 8.0 Transcriptional activation of retinoic acid receptor RAR gamma -
Retinoic acid receptor beta Kd = 20.0 nM 7.7 Binding affinity towards retinoic acid receptor beta was determined using [3H]AT... 11277515
Retinoic acid receptor alpha Kd = 135.0 nM 6.87 Binding affinity towards retinoic acid receptor alpha was determined using [3H]A... 11277515
Retinoic acid receptor gamma Kd = 190.0 nM 6.72 Binding affinity towards retinoic acid receptor gamma was determined using [3H]A... 11277515
Retinoic acid receptor alpha EC50 = 435.0 nM 6.36 Ability to inhibit TTNPB-induced transactivation at retinoic acid receptor alpha 11277515
Retinoic acid receptor alpha EC50 = 598.0 nM 6.22 Transcriptional activation of retinoic acid receptor RAR alpha -
Retinoic acid receptor RXR-alpha EC50 = 10000.0 nM 5.0 Transcriptional activation of retinoid X receptor RXR alpha; not active -

Literature References

PubMed DOI Target Context # Activities
11277515 10.1016/s0960-894x(01)00058-0 Retinoic acid receptor alpha 2
11277515 10.1016/s0960-894x(01)00058-0 Retinoic acid receptor beta 2
11277515 10.1016/s0960-894x(01)00058-0 Retinoic acid receptor gamma 2
- 10.1016/0960-894X(95)00065-2 Retinoic acid receptor alpha 1
- 10.1016/0960-894X(95)00065-2 Retinoic acid receptor beta 1
- 10.1016/0960-894X(95)00065-2 Retinoic acid receptor gamma 1
- 10.1016/0960-894X(95)00065-2 Retinoic acid receptor RXR-alpha 1
- 10.1016/0960-894X(95)00065-2 Mus musculus 1

Data from ChEMBL 36 via Core Engine