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Compound Detail

CHEMBL2299362

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COc1ccc(CCNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2299362
Phase Preclinical
Structure Type MOL
InChI Key PGGMEIPQAQVAPJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.14
ALogP
5
HBA
2
HBD
85.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N3O4S
MW 361.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.42

Activity Summary

IC50 3 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-3
CHEMBL614176
 IC50 4.66 4.66 21720.0 1
HepG2
CHEMBL395
 IC50 4.37 4.37 42420.0 1
A549
CHEMBL392
 IC50 4.19 4.19 65020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-3 IC50 = 21720.0 nM 4.66 Cytotoxicity against Homo sapiens (human) MOLT3 cells assessed as inhibition of ... -
HepG2 IC50 = 42420.0 nM 4.37 Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as inhibition of ... -
A549 IC50 = 65020.0 nM 4.19 Cytotoxicity against Homo sapiens (human) A549 cells assessed as inhibition of c... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-0402-6 MOLT-3 1
- 10.1007/s00044-012-0402-6 HepG2 1
- 10.1007/s00044-012-0402-6 A549 1
- 10.1007/s00044-012-0402-6 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine