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Compound Detail

CHEMBL4113006

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C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2ccnc(c2)-c2c(cnn2C)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4113006
Phase Preclinical
Structure Type MOL
InChI Key FQRJWJILLRZDIQ-MWTRTKDXSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

624.0
MW (Da)
5.31
ALogP
10
HBA
1
HBD
125.4
PSA (Ų)
0.29
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 C29H25ClF3N9O2
MW 624.03
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -0.98

Activity Summary

Ki 14 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor XI
CHEMBL2820
 Ki 10.0 10.0 0.1 6
Plasma kallikrein
CHEMBL2000
 Ki 7.77 7.745 17.0 6
Unchecked
CHEMBL612545
 Ki 7.77 7.745 17.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor XI Ki = 0.1 nM 10.0 In Vitro Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH ... -
Coagulation factor XI Ki = 0.1 nM 10.0 In Vitro Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH ... -
Coagulation factor XI Ki = 0.1 nM 10.0 In Vitro Factor XIa Assay: The effectiveness of compounds of the present inventi... -
Coagulation factor XI Ki = 0.1 nM 10.0 In Vitro Factor XIa Assay: The effectiveness of compounds of the present inventi... -
Coagulation factor XI Ki = 0.1 nM 10.0 Factor XIa assay : Factor XIa determinations were made in 50 mM HEPES buffer at ... -
Coagulation factor XI Ki = 0.1 nM 10.0 Factor XIa assay : Factor XIa determinations were made in 50 mM HEPES buffer at ... -
Plasma kallikrein Ki = 17.0 nM 7.77 In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... -
Plasma kallikrein Ki = 17.0 nM 7.77 In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... -
Unchecked Ki = 17.0 nM 7.77 In Vitro Plasma kallikrein Assay: The effectiveness of compounds of the present ... -
Plasma kallikrein Ki = 17.0 nM 7.77 Plasma Kallikrein assay: Plasma kallikrein determinations were made in 0.1 M sod... -
Plasma kallikrein Ki = 19.0 nM 7.72 In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... -
Plasma kallikrein Ki = 19.0 nM 7.72 In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... -
Unchecked Ki = 19.0 nM 7.72 In Vitro Plasma kallikrein Assay: The effectiveness of compounds of the present ... -
Plasma kallikrein Ki = 19.0 nM 7.72 Plasma Kallikrein assay: Plasma kallikrein determinations were made in 0.1 M sod... -

Data from ChEMBL 36 via Core Engine