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Compound Detail

CHEMBL4849514

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CN1C(=O)CCC(N2C(=O)c3ccc(N4CCC(CN5CCN(c6ccc(C(=O)N[C@H]7C(C)(C)[C@H](Oc8ccc(C#N)c(Cl)c8)C7(C)C)cc6)CC5)CC4)cc3C2=O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4849514
Phase Preclinical
Structure Type MOL
InChI Key LFSMHJRIBAVMDY-CKLCFHENSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

834.4
MW (Da)
5.61
ALogP
10
HBA
1
HBD
146.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H52ClN7O6
MW 834.42
Aromatic Rings 3
Heavy Atoms 60
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 6.62 6.62 237.0 1
VCaP
CHEMBL4296508
 IC50 6.11 6.11 783.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 237.0 nM 6.62 Growth inhibition of human LNCaP cells assessed as cell viability measured after... 34431670
VCaP IC50 = 783.0 nM 6.11 Growth inhibition of human VCaP cells assessed as cell viability measured after ... 34431670

Literature References

PubMed DOI Target Context # Activities
34431670 10.1021/acs.jmedchem.1c00882 VCaP 1
34431670 10.1021/acs.jmedchem.1c00882 LNCaP 1

Data from ChEMBL 36 via Core Engine