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Compound Detail

CHEMBL4443767

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NC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1ccc(N)cc1)CC3CCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443767
Phase Preclinical
Structure Type MOL
InChI Key DSGWQDAPTJQUBO-UHFFFAOYSA-N
1
Targets
10
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

384.8
MW (Da)
2.54
ALogP
4
HBA
4
HBD
125.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17ClN4O3
MW 384.82
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.15

Activity Summary

IC50 10 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA
CHEMBL2311221
 IC50 8.64 7.761 2.3 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA IC50 = 2.3 nM 8.64 DNA alkylating activity in human SKBR3 cells exhibiting increased cathepsin B ac... 32879717
DNA IC50 = 4.7 nM 8.33 DNA alkylating activity in GCPII negative human PC3 cells exhibiting increased c... 32879717
DNA IC50 = 6.1 nM 8.21 DNA alkylating activity in GCPII negative human PC3 cells exhibiting increased c... 32879717
DNA IC50 = 7.3 nM 8.14 DNA alkylating activity in human NCI-H292 cells exhibiting increased cathepsin B... 32879717
DNA IC50 = 15.7 nM 7.8 DNA alkylating activity in human LNCAP cells exhibiting increased cathepsin B ac... 32879717
DNA IC50 = 22.5 nM 7.65 DNA alkylating activity in human SK-MEL-28 cells exhibiting increased cathepsin ... 32879717
DNA IC50 = 25.5 nM 7.59 DNA alkylating activity in human LNCAP cells exhibiting increased cathepsin B ac... 32879717
DNA IC50 = 36.6 nM 7.44 DNA alkylating activity in human A549 cells exhibiting increased cathepsin B act... 32879717
DNA IC50 = 85.4 nM 7.07 DNA alkylating activity in human GCPII negative 16HBE14o cells deficient of cath... 32879717
DNA IC50 = 181.0 nM 6.74 DNA alkylating activity in human MCF7 cells exhibiting increased cathepsin B act... 32879717

Literature References

PubMed DOI Target Context # Activities
32879717 10.1039/C9MD00279K DNA 10

Data from ChEMBL 36 via Core Engine