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Compound Detail

CHEMBL4207715

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N=C(N)NC(=O)c1nc(-c2cc3c(F)cccc3o2)c(N2CCCCCC2)nc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207715
Phase Preclinical
Structure Type MOL
InChI Key ITMHCPYYAUUUAC-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
2.61
ALogP
7
HBA
4
HBD
147.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22FN7O2
MW 411.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.66

Activity Summary

IC50 7 meas. best 6.37
Ki 1 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 7.06 7.06 88.0 1
Urokinase-type plasminogen activator
CHEMBL3286
 IC50 6.37 6.37 430.0 1
HT-1080
CHEMBL614580
 IC50 5.68 5.68 2100.0 1
MDA-MB-231
CHEMBL400
 IC50 5.5 5.5 3200.0 1
HEK293
CHEMBL614818
 IC50 4.92 4.92 12000.0 1
Plasma kallikrein
CHEMBL2000
 IC50 4.78 4.78 16700.0 1
Coagulation factor XI
CHEMBL2820
 IC50 4.63 4.63 23300.0 1
HepG2
CHEMBL395
 IC50 4.17 4.17 68400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urokinase-type plasminogen activator Ki = 88.0 nM 7.06 Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured ove... 30130401
Urokinase-type plasminogen activator IC50 = 430.0 nM 6.37 Inhibition of human kidney uPA using chromogenic H-D-Ile-L-Pro-L-Arg-p-nitoranil... 30130401
HT-1080 IC50 = 2100.0 nM 5.68 Cytotoxicity against human HT1080 cells assessed as reduction in cell viability ... 30130401
MDA-MB-231 IC50 = 3200.0 nM 5.5 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 30130401
HEK293 IC50 = 12000.0 nM 4.92 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 30130401
Plasma kallikrein IC50 = 16700.0 nM 4.78 Inhibition of human plasma kallikrein using chromogenic L-pyroGlu-L-Pro-L-Arg-p-... 30130401
Coagulation factor XI IC50 = 23300.0 nM 4.63 Inhibition of factor 11a (unknown origin) using chromogenic L-pyroGlu-L-Pro-L-Ar... 30130401
HepG2 IC50 = 68400.0 nM 4.17 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 30130401

Literature References

PubMed DOI Target Context # Activities
30130401 10.1021/acs.jmedchem.8b00838 Unchecked 8
30130401 10.1021/acs.jmedchem.8b00838 Urokinase-type plasminogen activator 2
30130401 10.1021/acs.jmedchem.8b00838 HepG2 1
30130401 10.1021/acs.jmedchem.8b00838 MDA-MB-231 1
30130401 10.1021/acs.jmedchem.8b00838 Vitamin K-dependent protein C 1
30130401 10.1021/acs.jmedchem.8b00838 Trypsin 1
30130401 10.1021/acs.jmedchem.8b00838 Coagulation factor X 1
30130401 10.1021/acs.jmedchem.8b00838 Coagulation factor XI 1
30130401 10.1021/acs.jmedchem.8b00838 Plasma kallikrein 1
30130401 10.1021/acs.jmedchem.8b00838 Prothrombin 1
30130401 10.1021/acs.jmedchem.8b00838 Plasminogen 1
30130401 10.1021/acs.jmedchem.8b00838 Tissue-type plasminogen activator 1
30130401 10.1021/acs.jmedchem.8b00838 HEK293 1
30130401 10.1021/acs.jmedchem.8b00838 HT-1080 1

Data from ChEMBL 36 via Core Engine