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Compound Detail

CHEMBL463783

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COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL463783
Phase Preclinical
Structure Type MOL
InChI Key SUSDGTMJKOGWSZ-UHFFFAOYSA-N
8
Targets
14
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

463.0
MW (Da)
5.25
ALogP
6
HBA
2
HBD
60.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27ClN4O2
MW 462.98
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.02

Activity Summary

IC50 9 meas. best 6.0
Kd 4 meas. best 6.85
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF
CHEMBL3883316
 Kd 6.85 6.85 140.0 1
Nucleic Acid
CHEMBL345
 Kd 6.17 5.9167 670.0 3
Cytochrome P450 2D6
CHEMBL289
 IC50 6.0 6.0 1000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.0 6.0 1000.0 1
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF
CHEMBL3883316
 IC50 5.73 5.73 1860.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.0 5.0 10000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.0 5.0 10000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.0 5.0 10000.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 4.63 4.63 23500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF Kd = 140.0 nM 6.85 Binding affinity to His-tagged human ERCC1-XPF expressed in Escherichia coli BL2... 32738410
Nucleic Acid Kd = 670.0 nM 6.17 Binding affinity to fluorescein-labeled 20mer stem loop 3 HIV1 RNA of packaging ... 19691339
Nucleic Acid Kd = 870.0 nM 6.06 Binding affinity to fluorescein-labeled HIV1 duplex RNA of packaging element psi... 19691339
Cytochrome P450 2D6 IC50 = 1000.0 nM 6.0 Inhibition of CYP2D6 (unknown origin) 31369707
Cytochrome P450 3A4 IC50 = 1000.0 nM 6.0 Inhibition of CYP3A4 (unknown origin) using midazolam as substrate 31369707
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF IC50 = 1860.0 nM 5.73 Inhibition of human His6-tagged ERCC1-XPF endonuclease activity expressed in Esc... 31369707
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF IC50 = 1860.0 nM 5.73 Inhibition of human His-tagged human ERCC1-XPF expressed in Escherichia coli BL2... 32738410
Nucleic Acid Kd = 3000.0 nM 5.52 Binding affinity to fluorescein-labeled HIV1 single-stranded RNA of packaging el... 19691339
Cytochrome P450 1A2 IC50 = 10000.0 nM 5.0 Inhibition of CYP1A2 (unknown origin) 31369707
Cytochrome P450 2C9 IC50 = 10000.0 nM 5.0 Inhibition of CYP2C9 (unknown origin) 31369707
Cytochrome P450 2C19 IC50 = 10000.0 nM 5.0 Inhibition of CYP2C19 (unknown origin) 31369707
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 23500.0 nM 4.63 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Literature References

PubMed DOI Target Context # Activities
19691339 10.1021/jm900599v Nucleic Acid 5
32738410 10.1016/j.ejmech.2020.112658 HCT-116 3
32738410 10.1016/j.ejmech.2020.112658 DNA excision repair protein ERCC-1/DNA repair endonuclease XPF 3
31369707 10.1021/acs.jmedchem.9b00326 ADMET 3
23562057 10.1016/j.bmcl.2013.03.035 HCT-116 3
31369707 10.1021/acs.jmedchem.9b00326 DNA excision repair protein ERCC-1/DNA repair endonuclease XPF 2
19053785 10.1021/jm800726b Escherichia coli 2
21831641 10.1016/j.bmc.2011.07.020 Staphylococcus aureus 2
21831641 10.1016/j.bmc.2011.07.020 Escherichia coli 2
19053785 10.1021/jm800726b Unchecked 2
23562057 10.1016/j.bmcl.2013.03.035 NON-PROTEIN TARGET 1
23562057 10.1016/j.bmcl.2013.03.035 ADMET 1
31369707 10.1021/acs.jmedchem.9b00326 No relevant target 1
21831641 10.1016/j.bmc.2011.07.020 Unchecked 1
31369707 10.1021/acs.jmedchem.9b00326 Cytochrome P450 1A2 1
31369707 10.1021/acs.jmedchem.9b00326 Cytochrome P450 2C9 1
31369707 10.1021/acs.jmedchem.9b00326 Cytochrome P450 2C19 1
31369707 10.1021/acs.jmedchem.9b00326 Cytochrome P450 2D6 1
31369707 10.1021/acs.jmedchem.9b00326 Cytochrome P450 3A4 1
19053785 10.1021/jm800726b Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine