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Compound Detail

CHEMBL5590309

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C/C(=N\N=c1/[nH]c2cc(F)c(F)cc2n1C)c1ccc(F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590309
Phase Preclinical
Structure Type MOL
InChI Key QPBNFTTUAKVEKN-ODCIPOBUSA-N
13
Targets
18
Activities
2
Assay Types
11
PK Parameters
17
Publications
0
Known Names

Molecular Properties

319.3
MW (Da)
2.64
ALogP
4
HBA
1
HBD
58.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12F3N5
MW 319.29
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.29

Activity Summary

IC50 17 meas. best 9.1
EC50 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BT-474
CHEMBL614529
 IC50 9.1 9.1 0.8 1
MCF7
CHEMBL387
 IC50 8.47 8.47 3.4 1
MDA-MB-468
CHEMBL614335
 IC50 7.82 7.82 15.0 1
LNCaP
CHEMBL612518
 IC50 7.6 7.6 25.0 1
PANC-1
CHEMBL614139
 IC50 7.6 7.2225 25.2 4
HPAC
CHEMBL612595
 IC50 7.58 7.58 26.0 1
Unchecked
CHEMBL612545
 IC50 7.55 7.55 28.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.95 5.76 1127.0 2
Cytochrome c oxidase subunit 2
CHEMBL6174
 IC50 5.52 5.52 3000.0 1
Mu-type opioid receptor
CHEMBL233
 IC50 5.51 5.51 3100.0 1
Cytochrome c oxidase subunit 1
CHEMBL6173
 IC50 5.51 5.51 3100.0 1
Endothelin-1 receptor
CHEMBL252
 IC50 5.4 5.4 4000.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 IC50 5.39 5.39 4100.0 1
Endothelin-1 receptor
CHEMBL252
 EC50 5.19 5.19 6400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 737.0 ng.hr.mL-1 Mus musculus
AUC 1719.0 ng.hr.mL-1 Mus musculus
CL 22000.0 mL.min-1.g-1 Mus musculus
Cmax 1.066 ug.mL-1 Mus musculus
Cmax 0.217 ug.mL-1 Mus musculus
F 24.6 % Mus musculus
T1/2 22.5 hr Mus musculus
T1/2 14.3 hr Mus musculus
T1/2 0.1415 hr Homo sapiens
Tmax 0.033 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BT-474 IC50 = 0.8 nM 9.1 Cytotoxicity against human BT-474 cells assessed as inhibition of cell growth in... 38551814
MCF7 IC50 = 3.4 nM 8.47 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... 38551814
MDA-MB-468 IC50 = 15.0 nM 7.82 Cytotoxicity against human MDA-MB-468 cells assessed as inhibition of cell growt... 38551814
LNCaP IC50 = 25.0 nM 7.6 Cytotoxicity against human LNCaP cells assessed as inhibition of cell growth inc... 38551814
PANC-1 IC50 = 25.2 nM 7.6 Cytotoxicity against human PANC-1 cells mediated with siRNA control assessed as ... 38551814
HPAC IC50 = 26.0 nM 7.58 Cytotoxicity against human HPAC cells assessed as inhibition of cell growth incu... 38551814
Unchecked IC50 = 28.0 nM 7.55 Cytotoxicity against human MPANC96 cells assessed as inhibition of cell growth i... 38551814
PANC-1 IC50 = 29.0 nM 7.54 Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth in... 38551814
PANC-1 IC50 = 119.0 nM 6.92 Cytotoxicity against SiRNA mediated SRC-3.2 knockdown human PANC-1 cells assesse... 38551814
PANC-1 IC50 = 147.0 nM 6.83 Cytotoxicity against SiRNA mediated SRC-3.1 knockdown human PANC-1 cells assesse... 38551814
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1127.0 nM 5.95 Inhibition of hERG transfected in HEK293 cells by patch clamp assay 38551814
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2700.0 nM 5.57 Inhibition of hERG 38551814
Cytochrome c oxidase subunit 2 IC50 = 3000.0 nM 5.52 Inhibition of COX2 (unknown origin) 38551814
Mu-type opioid receptor IC50 = 3100.0 nM 5.51 Antagonist activity at OPRM1 (unknown origin) by cAMP assay 38551814
Cytochrome c oxidase subunit 1 IC50 = 3100.0 nM 5.51 Inhibition of COX1 (unknown origin) 38551814
Endothelin-1 receptor IC50 = 4000.0 nM 5.4 Antagonist activity at EDNRA (unknown origin) by calcium flux assay 38551814
5-hydroxytryptamine receptor 2B IC50 = 4100.0 nM 5.39 Antagonist activity at HTR2B (unknown origin) by calcium flux assay 38551814
Endothelin-1 receptor EC50 = 6400.0 nM 5.19 Agonist activity at EDNRA (unknown origin) by calcium flux assay 38551814

Literature References

PubMed DOI Target Context # Activities
38551814 10.1021/acs.jmedchem.3c01596 ADMET 16
38551814 10.1021/acs.jmedchem.3c01596 Unchecked 9
38551814 10.1021/acs.jmedchem.3c01596 PANC-1 4
38551814 10.1021/acs.jmedchem.3c01596 MDA-MB-468 4
38551814 10.1021/acs.jmedchem.3c01596 Voltage-gated inwardly rectifying potassium channel KCNH2 3
38551814 10.1021/acs.jmedchem.3c01596 Endothelin-1 receptor 2
38551814 10.1021/acs.jmedchem.3c01596 Nuclear receptor coactivator 3 2
38551814 10.1021/acs.jmedchem.3c01596 Prostate cancer organoid 2
38551814 10.1021/acs.jmedchem.3c01596 HPAC 1
38551814 10.1021/acs.jmedchem.3c01596 BT-474 1
38551814 10.1021/acs.jmedchem.3c01596 LNCaP 1
38551814 10.1021/acs.jmedchem.3c01596 Hepatocyte 1
38551814 10.1021/acs.jmedchem.3c01596 MCF7 1
38551814 10.1021/acs.jmedchem.3c01596 5-hydroxytryptamine receptor 2B 1
38551814 10.1021/acs.jmedchem.3c01596 Mu-type opioid receptor 1
38551814 10.1021/acs.jmedchem.3c01596 Cytochrome c oxidase subunit 1 1
38551814 10.1021/acs.jmedchem.3c01596 Cytochrome c oxidase subunit 2 1

Data from ChEMBL 36 via Core Engine