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Compound Detail

CHEMBL1806849

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C[C@]1([C@@H](O)c2ccc(F)cc2)NC(=S)N(c2ccc(C#N)c(Cl)c2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1806849
Phase Preclinical
Structure Type MOL
InChI Key RSINQGXSQGCKCI-MAUKXSAKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

389.8
MW (Da)
3.06
ALogP
4
HBA
2
HBD
76.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13ClFN3O2S
MW 389.84
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 4.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 4.03 4.03 93200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 93200.0 nM 4.03 Anticancer activity against human LNCAP cells after 24 hrs by MTT assay in prese... 21600678

Literature References

PubMed DOI Target Context # Activities
21600678 10.1016/j.ejmech.2011.04.050 PC-3 1
21600678 10.1016/j.ejmech.2011.04.050 LNCaP 1

Data from ChEMBL 36 via Core Engine