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Compound Detail

CHEMBL4532487

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C[C@]12CC[C@H](OC(=S)n3ccnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4532487
Phase Preclinical
Structure Type MOL
InChI Key ZUSHNQSVLHSWIN-CNRUGTJDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

498.7
MW (Da)
6.86
ALogP
6
HBA
0
HBD
44.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34N4OS
MW 498.70
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.61

Activity Summary

IC50 2 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CWR22R
CHEMBL612657
 IC50 5.12 5.12 7520.0 1
LNCaP
CHEMBL612518
 IC50 5.02 5.02 9570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CWR22R IC50 = 7520.0 nM 5.12 Antiproliferative activity against human CWR22Rv1 cells after 7 days by MTT assa... 27437082
LNCaP IC50 = 9570.0 nM 5.02 Antiproliferative activity against human LNCAP cells after 7 days by MTT assay 27437082

Literature References

PubMed DOI Target Context # Activities
27437082 10.1021/acsmedchemlett.6b00137 Androgen receptor 3
27437082 10.1021/acsmedchemlett.6b00137 Steroid 17-alpha-hydroxylase/17,20 lyase 1
27437082 10.1021/acsmedchemlett.6b00137 LNCaP 1
27437082 10.1021/acsmedchemlett.6b00137 CWR22R 1

Data from ChEMBL 36 via Core Engine