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Compound Detail

CHEMBL1567670

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O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1567670
Phase Preclinical
Structure Type MOL
InChI Key GEKDQXSPTHHANP-OUKQBFOZSA-N
12
Targets
18
Activities
3
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
4.01
ALogP
4
HBA
0
HBD
47.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N3O
MW 339.40
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.07

Activity Summary

IC50 14 meas. best 5.5
EC50 2 meas. best 5.0
Kd 2 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase HKDC1
CHEMBL1741200
 IC50 5.5 5.5 3200.0 1
DNA repair protein RAD51 homolog 1
CHEMBL2034807
 Kd 5.25 5.25 5600.0 1
Cell cycle checkpoint protein RAD1
CHEMBL3309116
 Kd 5.25 5.25 5600.0 1
MDA-MB-436
CHEMBL4296465
 IC50 5.24 5.24 5700.0 1
DNA repair protein RAD51 homolog 1
CHEMBL2034807
 IC50 5.22 4.652 6000.0 5
Hs-578T
CHEMBL614645
 IC50 5.02 5.02 9600.0 1
Protein RecA
CHEMBL1741171
 EC50 5.0 5.0 9920.0 1
MDA-MB-468
CHEMBL614335
 IC50 4.99 4.99 10200.0 1
MDA-MB-231
CHEMBL400
 IC50 4.96 4.96 11100.0 1
Cell cycle checkpoint protein RAD1
CHEMBL3309116
 EC50 4.57 4.57 27000.0 1
BT-549
CHEMBL614072
 IC50 4.45 4.45 35400.0 1
MCF-10A
CHEMBL614321
 IC50 4.32 4.32 47700.0 1
SUM-159-PT
CHEMBL4483269
 IC50 4.08 4.08 84100.0 1
HCC1937
CHEMBL1075458
 IC50 4.05 4.05 89100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase HKDC1 IC50 = 3200.0 nM 5.5 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Cell cycle checkpoint protein RAD1 Kd = 5600.0 nM 5.25 Binding affinity to RAD1 (unknown origin) by surface plasmon resonance method 24856061
DNA repair protein RAD51 homolog 1 Kd = 5600.0 nM 5.25 Binding affinity to human RAD51 in absence of ATP by SPR method 22380680
MDA-MB-436 IC50 = 5700.0 nM 5.24 Cytotoxicity against human MDA-MB-436 cells assessed as decrease in cell viabili... 28545975
DNA repair protein RAD51 homolog 1 IC50 = 6000.0 nM 5.22 Inhibition of human RAD51 31278031
Hs-578T IC50 = 9600.0 nM 5.02 Cytotoxicity against human Hs578T cells assessed as decrease in cell viability a... 28545975
Protein RecA EC50 = 9920.0 nM 5.0 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
MDA-MB-468 IC50 = 10200.0 nM 4.99 Cytotoxicity against human MDA-MB-468 cells assessed as decrease in cell viabili... 28545975
MDA-MB-231 IC50 = 11100.0 nM 4.96 Cytotoxicity against human MDA-MB-231 cells assessed as decrease in cell viabili... 28545975
Cell cycle checkpoint protein RAD1 EC50 = 27000.0 nM 4.57 Inhibition of RAD1 (unknown origin) binding to ssDNA 24856061
DNA repair protein RAD51 homolog 1 IC50 = 27400.0 nM 4.56 Inhibition of RAD51 (unknown origin) using 32P-labeled 90 mer ssDNA as substrate... 36990245
DNA repair protein RAD51 homolog 1 IC50 = 27400.0 nM 4.56 Inhibition of human RAD51 using 90-mer ssDNA as substrate measured after 30 mins... 33135887
DNA repair protein RAD51 homolog 1 IC50 = 35000.0 nM 4.46 Inhibition of human RAD51-mediated DNA strand exchange at using pBSK (+) gapped ... 22380680
DNA repair protein RAD51 homolog 1 IC50 = 35000.0 nM 4.46 Inhibition of human RAD51-mediated DNA branch migration using [32P]-labeled 5'-j... 22380680
BT-549 IC50 = 35400.0 nM 4.45 Cytotoxicity against human BT549 cells assessed as decrease in cell viability af... 28545975
MCF-10A IC50 = 47700.0 nM 4.32 Cytotoxicity against human MCF10A cells assessed as decrease in cell viability a... 28545975
SUM-159-PT IC50 = 84100.0 nM 4.08 Cytotoxicity against human SUM159PT cells assessed as decrease in cell viability... 28545975
HCC1937 IC50 = 89100.0 nM 4.05 Cytotoxicity against human HCC1937 cells assessed as decrease in cell viability ... 28545975

Literature References

PubMed DOI Target Context # Activities
22380680 10.1021/jm201173g DNA repair protein RAD51 homolog 1 29
24856061 10.1016/j.bmcl.2014.04.088 DNA repair protein RAD51 homolog 1 5
22380680 10.1021/jm201173g Protein RecA 3
36990245 10.1016/j.bmcl.2023.129261 DU-145 3
22380680 10.1021/jm201173g Unchecked 3
22380680 10.1021/jm201173g MEF 2
24856061 10.1016/j.bmcl.2014.04.088 Cell cycle checkpoint protein RAD1 2
28545975 10.1016/j.bmcl.2017.05.039 MDA-MB-231 2
22380680 10.1021/jm201173g No relevant target 1
28545975 10.1016/j.bmcl.2017.05.039 MCF-10A 1
28545975 10.1016/j.bmcl.2017.05.039 SUM-159-PT 1
28545975 10.1016/j.bmcl.2017.05.039 MDA-MB-468 1
28545975 10.1016/j.bmcl.2017.05.039 BT-549 1
28545975 10.1016/j.bmcl.2017.05.039 Hs-578T 1
28545975 10.1016/j.bmcl.2017.05.039 MDA-MB-436 1
28545975 10.1016/j.bmcl.2017.05.039 HCC1937 1
31278031 10.1016/j.bmcl.2019.06.024 DNA repair protein RAD51 homolog 1 1
33135887 10.1021/acs.jmedchem.0c00766 DNA repair protein RAD51 homolog 1 1
36990245 10.1016/j.bmcl.2023.129261 DNA repair protein RAD51 homolog 1 1

Data from ChEMBL 36 via Core Engine