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Compound Detail

CHEMBL290376

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CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL290376
Phase Preclinical
Structure Type MOL
InChI Key FXFYPTZERULUBS-SQNIBIBYSA-N
6
Targets
15
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

460.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33BN6O5
MW 460.34

Activity Summary

Ki 13 meas. best 10.4
IC50 1 meas. best 7.26
Kd 1 meas. best 10.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 10.4 10.392 0.0 5
Prothrombin
CHEMBL204
 Kd 10.39 10.39 0.0 1
Serine protease 1
CHEMBL209
 Ki 10.35 9.775 0.0 4
Unchecked
CHEMBL612545
 Ki 10.35 10.35 0.0 1
Plasminogen
CHEMBL1801
 Ki 8.29 8.29 5.1 1
Tissue-type plasminogen activator
CHEMBL1873
 Ki 8.24 8.24 5.7 1
Prothrombin
CHEMBL4471
 Ki 7.26 7.26 55.0 1
Unchecked
CHEMBL612545
 IC50 7.26 7.26 55.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 0.04 nM 10.4 Inhibition of thrombin -
Prothrombin Ki = 0.04 nM 10.4 Inhibition of compound against thrombin mediated platelet activation and fibrino... 10669559
Prothrombin Kd = 0.041 nM 10.39 Binding affinity against Thrombin. 10669559
Prothrombin Ki = 0.041 nM 10.39 Inhibition constant for binding with thrombin was determined 8515421
Prothrombin Ki = 0.041 nM 10.39 In vitro for inhibition of thrombin. -
Prothrombin Ki = 0.042 nM 10.38 Inhibition of Coagulation factor II 10230612
Serine protease 1 Ki = 0.045 nM 10.35 Inhibition of trypsin -
Serine protease 1 Ki = 0.045 nM 10.35 Binding affinity against Trypsin 10669559
Serine protease 1 Ki = 0.045 nM 10.35 Compound was tested in vitro for inhibition of trypsin -
Unchecked Ki = 0.045 nM 10.35 Inhibition of factor Xa 10230612
Plasminogen Ki = 5.1 nM 8.29 In vitro for inhibition of plasmin -
Tissue-type plasminogen activator Ki = 5.7 nM 8.24 Compound was tested in vitro for inhibition of tissue plasminogen activator -
Serine protease 1 Ki = 9.0 nM 8.05 Inhibitory activity against trypsin 10230612
Unchecked IC50 = 55.0 nM 7.26 In vitro inhibitory concentration expressed as thrombin time of the compound -
Prothrombin Ki = 55.0 nM 7.26 Concentration necessary to double time for clot formation induced by bovine thro... -

Literature References

PubMed DOI Target Context # Activities
10669559 10.1021/jm990412m Prothrombin 2
- 10.1016/S0960-894X(96)00525-2 Prothrombin 2
- 10.1016/S0960-894X(96)00525-2 Unchecked 2
8515421 10.1021/jm00065a005 Prothrombin 1
- 10.1016/S0960-894X(97)00254-0 Prothrombin 1
- 10.1016/S0960-894X(97)00254-0 Serine protease 1 1
- 10.1016/S0960-894X(97)00254-0 Unchecked 1
10669559 10.1021/jm990412m Serine protease 1 1
- 10.1016/S0960-894X(96)00525-2 Serine protease 1 1
- 10.1016/S0960-894X(96)00525-2 Thrombin & trypsin 1
- 10.1016/S0960-894X(96)00525-2 Plasminogen 1
- 10.1016/S0960-894X(96)00525-2 Tissue-type plasminogen activator 1
10230612 10.1016/s0960-894x(99)00113-4 Prothrombin 1
10230612 10.1016/s0960-894x(99)00113-4 Serine protease 1 1
10230612 10.1016/s0960-894x(99)00113-4 Unchecked 1
10230612 10.1016/s0960-894x(99)00113-4 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine