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Compound Detail

CHEMBL238913

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N=C(N)c1ccc(CCC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238913
Phase Preclinical
Structure Type MOL
InChI Key MWBNFSUYTZMPST-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

543.6
MW (Da)
6.51
ALogP
6
HBA
3
HBD
123.7
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30N3O5P
MW 543.56
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.14

Activity Summary

IC50 14 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kallikrein-4
CHEMBL4446
 IC50 7.82 7.82 15.0 1
Kallikrein-2
CHEMBL2442
 IC50 6.14 6.14 720.0 1
Urokinase-type plasminogen activator
CHEMBL3286
 IC50 6.05 6.05 900.0 2
Kallikrein-1
CHEMBL2319
 IC50 5.86 5.86 1370.0 1
Kallikrein-8
CHEMBL4812
 IC50 5.3 5.3 5000.0 1
Plasminogen
CHEMBL1801
 IC50 5.21 5.21 6200.0 2
Coagulation factor X
CHEMBL244
 IC50 4.86 4.86 13700.0 2
Prothrombin
CHEMBL204
 IC50 4.77 4.77 17000.0 2
Tissue-type plasminogen activator
CHEMBL1873
 IC50 4.17 4.17 68000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kallikrein-4 IC50 = 15.0 nM 7.82 Inhibition of human recombinant KLK4 expressed in Escherichia coli using Bachem ... -
Kallikrein-2 IC50 = 720.0 nM 6.14 Inhibition of human recombinant KLK2 expressed in Escherichia coli using Bachem ... -
Urokinase-type plasminogen activator IC50 = 900.0 nM 6.05 Inhibition of human uPA 18052026
Urokinase-type plasminogen activator IC50 = 900.0 nM 6.05 Inhibition of recombinant uPA (unknown origin) using Biophen CS-61(44) as substr... -
Kallikrein-1 IC50 = 1370.0 nM 5.86 Inhibition of human recombinant KLK1 expressed in Escherichia coli using Bachem ... -
Kallikrein-8 IC50 = 5000.0 nM 5.3 Inhibition of human recombinant KLK8 expressed in Escherichia coli using Bachem ... -
Plasminogen IC50 = 6200.0 nM 5.21 Inhibition of human plasmin 18052026
Plasminogen IC50 = 6200.0 nM 5.21 Inhibition of human plasma plasmin using Biophen CS-21(66) as substrate -
Coagulation factor X IC50 = 13700.0 nM 4.86 Inhibition of factor 10a 18052026
Coagulation factor X IC50 = 13700.0 nM 4.86 Inhibition of factor 10a (unknown origin) using Biophen CS-11(32) as substrate -
Prothrombin IC50 = 17000.0 nM 4.77 Inhibition of human thrombin 18052026
Prothrombin IC50 = 17000.0 nM 4.77 Inhibition of human plasma thrombin using Biophen CS-21(66) as substrate preincu... -
Tissue-type plasminogen activator IC50 = 68000.0 nM 4.17 Inhibition of human recombinant tPA 18052026
Tissue-type plasminogen activator IC50 = 68000.0 nM 4.17 Inhibition of recombinant tPA (unknown origin) using Biophen CS-05(88) as substr... -

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-2 2
- 10.1039/C5MD00288E Kallikrein-4 2
- 10.1039/C5MD00288E Urokinase-type plasminogen activator 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-8 1
- 10.1039/C5MD00288E Kallikrein-1 1
- 10.1039/C5MD00288E Tissue-type plasminogen activator 1
- 10.1039/C5MD00288E Prothrombin 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