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Compound Detail

CHEMBL4102788

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COc1ccc2c(c1)CCCN2c1nc(Cl)nc2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4102788
Phase Preclinical
Structure Type MOL
InChI Key HAZYKJFAXKILAD-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

326.8
MW (Da)
3.77
ALogP
5
HBA
0
HBD
51.1
PSA (Ų)
0.67
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 C17H15ClN4O
MW 326.79
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.17

Activity Summary

IC50 7 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M14
CHEMBL614317
 IC50 8.26 8.26 5.5 1
A-375
CHEMBL613859
 IC50 8.25 8.25 5.6 1
RPMI-7951
CHEMBL612447
 IC50 8.09 8.09 8.2 1
Unchecked
CHEMBL612545
 IC50 8.06 7.88 8.7 2
PC-3
CHEMBL390
 IC50 7.9 7.9 12.7 1
DU-145
CHEMBL613508
 IC50 7.74 7.74 18.3 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.4 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M14 IC50 = 5.5 nM 8.26 Cytotoxicity against human M14 cells after 72 hrs by MTS assay 29406710
A-375 IC50 = 5.6 nM 8.25 Cytotoxicity against human A375 cells after 72 hrs by MTS assay 29406710
RPMI-7951 IC50 = 8.2 nM 8.09 Cytotoxicity against human RPMI7951 cells after 72 hrs by MTS assay 29406710
Unchecked IC50 = 8.7 nM 8.06 Cytotoxicity against human PC3-TxR cells after 72 hrs by MTS assay 29406710
PC-3 IC50 = 12.7 nM 7.9 Cytotoxicity against human PC3 cells after 72 hrs by MTS assay 29406710
DU-145 IC50 = 18.3 nM 7.74 Cytotoxicity against human DU145 cells after 72 hrs by MTS assay 29406710
Unchecked IC50 = 19.9 nM 7.7 Cytotoxicity against human DU145-TxR cells after 72 hrs by MTS assay 29406710

Literature References

PubMed DOI Target Context # Activities
29406710 10.1021/acs.jmedchem.7b01858 A-375 12
29406710 10.1021/acs.jmedchem.7b01858 Unchecked 9
29406710 10.1021/acs.jmedchem.7b01858 RPMI-7951 4
29406710 10.1021/acs.jmedchem.7b01858 M14 1
29406710 10.1021/acs.jmedchem.7b01858 Liver 1
29406710 10.1021/acs.jmedchem.7b01858 Mus musculus 1
29406710 10.1021/acs.jmedchem.7b01858 PC-3 1
29406710 10.1021/acs.jmedchem.7b01858 DU-145 1

Data from ChEMBL 36 via Core Engine