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Compound Detail

CHEMBL4588643

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C[C@]12CC[C@@H](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 CHEMBL4588643
Phase Preclinical
Structure Type MOL
InChI Key LKIKZGJOIUJYGD-RBFPJYLRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
6.89
ALogP
4
HBA
0
HBD
35.6
PSA (Ų)
0.41
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 C29H34N4
MW 438.62
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.46

Activity Summary

IC50 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.05 5.05 8910.0 1
CWR22R
CHEMBL612657
 IC50 5.0 5.0 9880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 8910.0 nM 5.05 Antiproliferative activity against human LNCAP cells after 7 days by MTT assay 27437082
CWR22R IC50 = 9880.0 nM 5.0 Antiproliferative activity against human CWR22Rv1 cells after 7 days by MTT assa... 27437082

Literature References

PubMed DOI Target Context # Activities
27437082 10.1021/acsmedchemlett.6b00137 Androgen receptor 2
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