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Compound Detail

CHEMBL196892

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Cc1n[nH]c2nnc(N)c-2c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196892
Phase Preclinical
Structure Type MOL
InChI Key AAQSSVYZZYPNQA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

225.2
MW (Da)
1.86
ALogP
4
HBA
2
HBD
80.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11N5
MW 225.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.14 4.14 72400.0 1
HeLa
CHEMBL399
 IC50 4.05 4.05 88300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 72400.0 nM 4.14 Cytotoxic effect against human prostate carcinoma cell line (PC-3) 16250643
HeLa IC50 = 88300.0 nM 4.05 Cytotoxic effect against human cervical carcinoma cell line (HeLa) 16250643

Literature References

PubMed DOI Target Context # Activities
16250643 10.1021/jm058013g Unchecked 1
16250643 10.1021/jm058013g HT-29 1
16250643 10.1021/jm058013g HeLa 1
16250643 10.1021/jm058013g PC-3 1

Data from ChEMBL 36 via Core Engine