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Compound Detail

CHEMBL4112921

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COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC(C)C(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4112921
Phase Preclinical
Structure Type MOL
InChI Key NPKCSHLGQLVUNO-ILPYMAIGSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

609.1
MW (Da)
7.22
ALogP
5
HBA
2
HBD
100.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H31ClF2N4O4
MW 609.07
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -0.57

Activity Summary

Ki 15 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor IX
CHEMBL2016
 Ki 9.1 9.0667 0.8 3
Coagulation factor XI
CHEMBL2820
 Ki 9.1 9.0667 0.8 3
Plasma kallikrein
CHEMBL2000
 Ki 8.4 8.29 4.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor IX Ki = 0.8 nM 9.1 In Vitro Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH ... -
Coagulation factor XI Ki = 0.8 nM 9.1 Inhibition Assay: Factor XIa determinations were made in 50 mM HEPES buffer at p... -
Coagulation factor IX Ki = 0.88 nM 9.06 In Vitro Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH ... -
Coagulation factor XI Ki = 0.88 nM 9.06 Inhibition Assay: Factor XIa determinations were made in 50 mM HEPES buffer at p... -
Coagulation factor IX Ki = 0.92 nM 9.04 In Vitro Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH ... -
Coagulation factor XI Ki = 0.92 nM 9.04 Inhibition Assay: Factor XIa determinations were made in 50 mM HEPES buffer at p... -
Plasma kallikrein Ki = 4.02 nM 8.4 In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... -
Plasma kallikrein Ki = 4.02 nM 8.4 In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... -
Plasma kallikrein Ki = 4.02 nM 8.4 Inhibition Assay: Plasma kallikrein determinations were made in 0.1 M sodium pho... -
Plasma kallikrein Ki = 5.68 nM 8.25 In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... -
Plasma kallikrein Ki = 5.68 nM 8.25 In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... -
Plasma kallikrein Ki = 5.68 nM 8.25 Inhibition Assay: Plasma kallikrein determinations were made in 0.1 M sodium pho... -
Plasma kallikrein Ki = 6.0 nM 8.22 In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... -
Plasma kallikrein Ki = 6.0 nM 8.22 In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... -
Plasma kallikrein Ki = 6.0 nM 8.22 Inhibition Assay: Plasma kallikrein determinations were made in 0.1 M sodium pho... -

Data from ChEMBL 36 via Core Engine