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Compound Detail

CHEMBL239535

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N=C(N)Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239535
Phase Preclinical
Structure Type MOL
InChI Key CTDHLROQTKJDLK-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

544.5
MW (Da)
6.14
ALogP
6
HBA
4
HBD
135.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N4O5P
MW 544.55
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.31

Activity Summary

IC50 12 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urokinase-type plasminogen activator
CHEMBL3286
 IC50 8.15 8.15 7.0 2
Kallikrein-4
CHEMBL4446
 IC50 7.92 7.92 12.0 1
Kallikrein-8
CHEMBL4812
 IC50 6.77 6.77 170.0 1
Kallikrein-2
CHEMBL2442
 IC50 6.28 6.28 530.0 1
Prothrombin
CHEMBL204
 IC50 5.62 5.62 2400.0 2
Plasminogen
CHEMBL1801
 IC50 5.52 5.52 3000.0 2
Tissue-type plasminogen activator
CHEMBL1873
 IC50 4.92 4.92 12000.0 2
Coagulation factor X
CHEMBL244
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urokinase-type plasminogen activator IC50 = 7.0 nM 8.15 Inhibition of human uPA 18052026
Urokinase-type plasminogen activator IC50 = 7.0 nM 8.15 Inhibition of recombinant uPA (unknown origin) using Biophen CS-61(44) as substr... -
Kallikrein-4 IC50 = 12.0 nM 7.92 Inhibition of human recombinant KLK4 expressed in Escherichia coli using Bachem ... -
Kallikrein-8 IC50 = 170.0 nM 6.77 Inhibition of human recombinant KLK8 expressed in Escherichia coli using Bachem ... -
Kallikrein-2 IC50 = 530.0 nM 6.28 Inhibition of human recombinant KLK2 expressed in Escherichia coli using Bachem ... -
Prothrombin IC50 = 2400.0 nM 5.62 Inhibition of human thrombin 18052026
Prothrombin IC50 = 2400.0 nM 5.62 Inhibition of human plasma thrombin using Biophen CS-21(66) as substrate preincu... -
Plasminogen IC50 = 3000.0 nM 5.52 Inhibition of human plasmin 18052026
Plasminogen IC50 = 3000.0 nM 5.52 Inhibition of human plasma plasmin using Biophen CS-21(66) as substrate -
Tissue-type plasminogen activator IC50 = 12000.0 nM 4.92 Inhibition of human recombinant tPA 18052026
Tissue-type plasminogen activator IC50 = 12000.0 nM 4.92 Inhibition of recombinant tPA (unknown origin) using Biophen CS-05(88) as substr... -
Coagulation factor X IC50 = 100000.0 nM 4.0 Inhibition of factor 10a 18052026

Literature References

PubMed DOI Target Context # Activities
18052026 10.1021/jm700962j Unchecked 4
18052026 10.1021/jm700962j Urokinase-type plasminogen activator 2
- 10.1039/C5MD00288E Kallikrein-8 2
- 10.1039/C5MD00288E Kallikrein-2 2
- 10.1039/C5MD00288E Kallikrein-4 2
- 10.1039/C5MD00288E Urokinase-type plasminogen activator 2
- 10.1039/C5MD00288E Prothrombin 2
18052026 10.1021/jm700962j Tissue-type plasminogen activator 1
18052026 10.1021/jm700962j Plasminogen 1
18052026 10.1021/jm700962j Prothrombin 1
18052026 10.1021/jm700962j Coagulation factor X 1
- 10.1039/C5MD00288E Kallikrein-1 1
- 10.1039/C5MD00288E Tissue-type plasminogen activator 1
- 10.1039/C5MD00288E Plasminogen 1
- 10.1039/C5MD00288E Coagulation factor X 1
- 10.1039/C5MD00288E Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine