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Compound Detail

CHEMBL4460070

ZINC32547799
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Nc1nc(NCc2ccccc2)nc(-c2cccc(CO)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4460070
Name ZINC32547799
Phase Preclinical
Structure Type MOL
InChI Key RVKAHYFWSKSSQQ-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
2.23
ALogP
6
HBA
3
HBD
97.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N5O
MW 307.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.96

Activity Summary

EC50 7 meas. best 6.89
Ki 3 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.89 6.704 128.8 5
Ovarian cancer G-protein coupled receptor 1
CHEMBL3713916
 EC50 6.85 6.825 141.2 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.08 6.0733 831.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 128.82 nM 6.89 Positive allosteric modulator activity at GPR68 R189L mutant transfected in huma... 26550826
Ovarian cancer G-protein coupled receptor 1 EC50 = 141.25 nM 6.85 Positive allosteric modulator activity at GPR68 expressed in human HEK293T cells... 26550826
Unchecked EC50 = 158.49 nM 6.8 Positive allosteric modulator activity at GPR68 E160K mutant transfected in huma... 26550826
Ovarian cancer G-protein coupled receptor 1 EC50 = 158.49 nM 6.8 Positive allosteric modulator activity at GPR68 expressed in human HEK293T cells... 26550826
Unchecked EC50 = 186.21 nM 6.73 Positive allosteric modulator activity at GPR68 R189M mutant transfected in huma... 26550826
Unchecked EC50 = 234.42 nM 6.63 Positive allosteric modulator activity at GPR68 E160Q mutant transfected in huma... 26550826
Unchecked EC50 = 338.84 nM 6.47 Positive allosteric modulator activity at GPR68 H269F mutant transfected in huma... 26550826
5-hydroxytryptamine receptor 1A Ki = 831.76 nM 6.08 GPCRScan assay: inhibition of 5-HT1A -
5-hydroxytryptamine receptor 1A Ki = 849.86 nM 6.07 GPCRScan assay: inhibition of 5-HT1A -
5-hydroxytryptamine receptor 1A Ki = 849.9 nM 6.07 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000346a HTR1A -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4689842 HEK-293T 10
26550826 10.1038/nature15699 Unchecked 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4689842 Fibroblast 9
26550826 10.1038/nature15699 Ovarian cancer G-protein coupled receptor 1 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
26550826 10.1038/nature15699 ADMET 6
31298539 10.1021/acs.jmedchem.9b00869 Ovarian cancer G-protein coupled receptor 1 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507323 5-hydroxytryptamine receptor 1A 3
- 10.6019/CHEMBL4507323 GABA-A receptor; anion channel 2
26550826 10.1038/nature15699 Mus musculus 2
26550826 10.1038/nature15699 C-X-C chemokine receptor type 4 2
- 10.6019/CHEMBL4507323 D(4) dopamine receptor 1
- 10.6019/CHEMBL4507323 Histamine H4 receptor 1
- 10.6019/CHEMBL4507323 Sodium-dependent dopamine transporter 1
- 10.6019/CHEMBL4507323 D(1B) dopamine receptor 1
- 10.1021/acschembio.2c00877 Colon organoid 1

Data from ChEMBL 36 via Core Engine