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Compound Detail

CHEMBL4286578

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COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286578
Phase Preclinical
Structure Type MOL
InChI Key ACWKGTGIJRCOOM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
15
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 Small molecule
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 -1.40

Activity Summary

IC50 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 6.51 6.51 310.0 1
A2780
CHEMBL614004
 IC50 6.42 6.42 380.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.833 mL.min-1.kg-1 Rattus norvegicus
CL 2.5 mL.min-1.kg-1 Rattus norvegicus
CL 18.33 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 310.0 nM 6.51 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 34264057
A2780 IC50 = 380.0 nM 6.42 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 ADMET 8
34264057 10.1021/acs.jmedchem.1c01000 Unchecked 4
34264057 10.1021/acs.jmedchem.1c01000 No relevant target 2
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 1A2 2
34264057 10.1021/acs.jmedchem.1c01000 MV4-11 2
34264057 10.1021/acs.jmedchem.1c01000 A2780 1
34264057 10.1021/acs.jmedchem.1c01000 MOLM-13 1
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 2A6 1
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 2B6 1
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 2C8 1
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 2C9 1
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 2C19 1
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 2D6 1
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 2E1 1
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine