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Compound Detail

CHEMBL4068389

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COc1ccc2c(c1)CCCN2c1nc(Cl)nc2ncn(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068389
Phase Preclinical
Structure Type MOL
InChI Key HQIXFEZTZIDXTH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

329.8
MW (Da)
3.11
ALogP
6
HBA
0
HBD
56.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16ClN5O
MW 329.79
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.14

Activity Summary

IC50 3 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 7.4 7.4 39.6 1
M14
CHEMBL614317
 IC50 7.38 7.38 41.2 1
RPMI-7951
CHEMBL612447
 IC50 7.23 7.23 58.9 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 39.6 nM 7.4 Cytotoxicity against human A375 cells after 72 hrs by MTS assay 29406710
M14 IC50 = 41.2 nM 7.38 Cytotoxicity against human M14 cells after 72 hrs by MTS assay 29406710
RPMI-7951 IC50 = 58.9 nM 7.23 Cytotoxicity against human RPMI7951 cells after 72 hrs by MTS assay 29406710

Literature References

PubMed DOI Target Context # Activities
29406710 10.1021/acs.jmedchem.7b01858 A-375 1
29406710 10.1021/acs.jmedchem.7b01858 M14 1
29406710 10.1021/acs.jmedchem.7b01858 RPMI-7951 1
29406710 10.1021/acs.jmedchem.7b01858 Liver 1

Data from ChEMBL 36 via Core Engine