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Compound Detail

CHEMBL4747580

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Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCNC(=O)COc2c(-c3csc(N4CCOCC4)n3)ccc(F)c2F)C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4747580
Phase Preclinical
Structure Type MOL
InChI Key JOZGICGAZBMCJF-JMSDHYLISA-N
1
Targets
4
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

882.1
MW (Da)
5.39
ALogP
12
HBA
4
HBD
175.3
PSA (Ų)
0.11
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H53F2N7O7S2
MW 882.07
Aromatic Rings 4
Heavy Atoms 61
NP-Likeness -1.14

Activity Summary

EC50 4 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
von Hippel-Lindau disease tumor suppressor/Androgen receptor
CHEMBL4523730
 EC50 6.43 6.065 370.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.238 hr Homo sapiens
T1/2 1.5 hr Homo sapiens
T1/2 2.847 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
von Hippel-Lindau disease tumor suppressor/Androgen receptor EC50 = 370.0 nM 6.43 PROTAC activity at VHL/AR-V7 in human 22Rv1 cells assessed as induction of AR-V7... 36459083
von Hippel-Lindau disease tumor suppressor/Androgen receptor EC50 = 370.0 nM 6.43 PROTAC activity at VHL/AR-V7 in human 22Rv1 cells assessed as induction of AR de... 37556600
von Hippel-Lindau disease tumor suppressor/Androgen receptor EC50 = 2000.0 nM 5.7 PROTAC activity at VHL/full length AR in human 22Rv1 cells assessed as induction... 36459083
von Hippel-Lindau disease tumor suppressor/Androgen receptor EC50 = 2000.0 nM 5.7 PROTAC activity at VHL/full-length AR in human 22Rv1 cells assessed as induction... 37556600

Literature References

PubMed DOI Target Context # Activities
37699425 10.1021/acs.jmedchem.3c01144 ADMET 16
39271471 10.1021/acs.jmedchem.4c01235 No relevant target 6
33026811 10.1021/acs.jmedchem.0c00793 Aldehyde oxidase 3
35786895 10.1021/acs.jmedchem.2c00716 von Hippel-Lindau disease tumor suppressor/Androgen receptor 2
36459083 10.1021/acs.jmedchem.2c01487 von Hippel-Lindau disease tumor suppressor/Androgen receptor 2
37556600 10.1021/acs.jmedchem.3c00585 von Hippel-Lindau disease tumor suppressor/Androgen receptor 2
33026811 10.1021/acs.jmedchem.0c00793 ADMET 1
34055209 10.1021/acsmedchemlett.1c00177 CWR22R 1

Data from ChEMBL 36 via Core Engine