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Compound Detail

CHEMBL25361

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CC1(C)CCC(C)(C)c2cc(-c3ccc4cc(C(=O)O)ccc4c3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25361
Phase Preclinical
Structure Type MOL
InChI Key UHFICAKXFHFOCN-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
6.55
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.56
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26O2
MW 358.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.35

Activity Summary

Ki 6 meas. best 7.89
IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
F9
CHEMBL614296
 IC50 9.0 9.0 1.0 1
Retinoic acid receptor beta
CHEMBL2008
 Ki 7.89 7.89 13.0 2
Retinoic acid receptor gamma
CHEMBL2003
 Ki 7.4 7.4 40.0 2
Retinoic acid receptor alpha
CHEMBL2055
 Ki 6.24 6.24 580.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
F9 IC50 = 1.0 nM 9.0 Induction of terminal differentiation in mouse F9 cells assessed by measuring se... 17489579
Retinoic acid receptor beta Ki = 13.0 nM 7.89 Binding affinity towards Retinoic acid receptor beta -
Retinoic acid receptor beta Ki = 13.0 nM 7.89 Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand 8544175
Retinoic acid receptor gamma Ki = 40.0 nM 7.4 Binding affinity towards Retinoic acid receptor gamma -
Retinoic acid receptor gamma Ki = 40.0 nM 7.4 Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radio... 8544175
Retinoic acid receptor alpha Ki = 580.0 nM 6.24 Binding affinity towards Retinoic acid receptor alpha -
Retinoic acid receptor alpha Ki = 580.0 nM 6.24 Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand 8544175

Literature References

PubMed DOI Target Context # Activities
6208361 10.1021/jm00377a022 Cricetinae gen. sp. 4
6195339 10.1021/jm00365a021 Cricetinae gen. sp. 4
2738885 10.1021/jm00127a018 Oryctolagus cuniculus 3
6208361 10.1021/jm00377a022 Ornithine decarboxylase 2
2738885 10.1021/jm00127a018 F9 2
10890153 10.1016/s0960-894x(00)00244-4 Retinoic acid receptor alpha 2
10890153 10.1016/s0960-894x(00)00244-4 Retinoic acid receptor beta 2
10890153 10.1016/s0960-894x(00)00244-4 Retinoic acid receptor gamma 2
10890153 10.1016/s0960-894x(00)00244-4 Retinoic acid receptor RXR-alpha 2
2738885 10.1021/jm00127a018 Unchecked 2
6195339 10.1021/jm00365a021 Ornithine decarboxylase 2
6195339 10.1021/jm00365a021 Unchecked 1
8544175 10.1021/jm00026a006 F9 1
8544175 10.1021/jm00026a006 Retinoic acid receptor gamma 1
8544175 10.1021/jm00026a006 Retinoic acid receptor beta 1
8544175 10.1021/jm00026a006 Retinoic acid receptor alpha 1
- 10.1016/S0960-894X(97)00405-8 F9 1
17489579 10.1021/jm0613323 Mus musculus 1
- 10.1016/S0960-894X(97)00405-8 Retinoic acid receptor gamma 1
- 10.1016/S0960-894X(97)00405-8 Retinoic acid receptor beta 1

Data from ChEMBL 36 via Core Engine