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Compound Detail

CHEMBL1390

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CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1390
Phase Preclinical
Structure Type MOL
InChI Key FRQMUZJSZHZSGN-HBNHAYAOSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

344.5
MW (Da)
4.08
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H32O3
MW 344.50
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 2.15

Activity Summary

IC50 4 meas. best 7.72
Ki 3 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.07 8.07 8.6 1
Glucocorticoid receptor
CHEMBL2034
 IC50 7.72 7.72 19.0 1
Androgen receptor
CHEMBL3072
 Ki 7.04 7.04 91.0 1
Progesterone receptor
CHEMBL1909044
 Ki 7.03 7.03 93.0 1
Androgen receptor
CHEMBL3072
 IC50 6.86 6.86 137.0 1
Progesterone receptor
CHEMBL1909044
 IC50 6.15 6.15 711.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 8.597 nM 8.07 DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone) -
Glucocorticoid receptor IC50 = 19.0 nM 7.72 DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone) -
Androgen receptor Ki = 91.0 nM 7.04 DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Miboler... -
Progesterone receptor Ki = 93.0 nM 7.03 DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020) -
Androgen receptor IC50 = 137.0 nM 6.86 DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Miboler... -
Progesterone receptor IC50 = 711.0 nM 6.15 DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020) -
Cytochrome P450 2C19 IC50 = 2000.0 nM 5.7 DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) -

Literature References

PubMed DOI Target Context # Activities
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 9
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
- 10.6019/CHEMBL4689842 Fibroblast 6
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] B 2
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
20185316 10.1016/j.bmc.2010.01.068 Pneumocystis carinii 1
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1
20185316 10.1016/j.bmc.2010.01.068 NON-PROTEIN TARGET 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania mexicana 1
20185316 10.1016/j.bmc.2010.01.068 Trichomonas vaginalis 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL5060014 Transcription intermediary factor 1-alpha 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma cruzi 1
19586686 10.1016/j.ejmech.2009.06.004 Plasma 1

Data from ChEMBL 36 via Core Engine