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Quick search ChEMBL 36
Compound Detail

CHEMBL5075021

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COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075021
Phase Preclinical
Structure Type MOL
InChI Key QZEXKILWFHJWDW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
3.61
ALogP
7
HBA
2
HBD
100.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18FN5O2S
MW 387.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 7.1 7.1 80.0 1
A2780
CHEMBL614004
 IC50 6.9 6.9 126.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 80.0 nM 7.1 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 34264057
A2780 IC50 = 126.0 nM 6.9 Antiproliferative activity against human A2780 cells assessed as inhibition of c... 34264057

Literature References

PubMed DOI Target Context # Activities
34264057 10.1021/acs.jmedchem.1c01000 Unchecked 4
34264057 10.1021/acs.jmedchem.1c01000 No relevant target 2
34264057 10.1021/acs.jmedchem.1c01000 ADMET 2
34264057 10.1021/acs.jmedchem.1c01000 A2780 1
34264057 10.1021/acs.jmedchem.1c01000 MOLM-13 1

Data from ChEMBL 36 via Core Engine