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Compound Detail

CHEMBL3891120

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Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3891120
Phase Preclinical
Structure Type MOL
InChI Key DKEJQQLJGULWDZ-WENCNXQZSA-N
7
Targets
9
Activities
1
Assay Types
7
PK Parameters
11
Publications
0
Known Names

Molecular Properties

613.7
MW (Da)
5.54
ALogP
8
HBA
3
HBD
143.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H35N5O5S
MW 613.74
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.08

Activity Summary

Ki 9 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor VII/tissue factor
CHEMBL2095194
 Ki 9.8 9.8 0.2 2
Coagulation factor VII
CHEMBL3991
 Ki 9.77 8.17 0.2 2
Kallikrein-1
CHEMBL2319
 Ki 6.57 6.57 270.0 1
Unchecked
CHEMBL612545
 Ki 6.35 6.35 450.0 1
Coagulation factor X
CHEMBL244
 Ki 5.75 5.75 1800.0 1
Coagulation factor XI
CHEMBL2820
 Ki 5.64 5.64 2300.0 1
Prothrombin
CHEMBL204
 Ki 5.42 5.42 3800.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 29.0 mL.min-1.kg-1 Canis lupus familiaris
F 1.0 % Canis lupus familiaris
F 1.0 % Canis lupus familiaris
T1/2 0.2 hr Rattus norvegicus
T1/2 1.833 hr Canis lupus familiaris
T1/2 2.0 hr Homo sapiens
T1/2 1.767 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor VII/tissue factor Ki = 0.16 nM 9.8 Inhibition of full-length human TF/recombinant human factor 7a assessed as decre... 27455395
Coagulation factor VII/tissue factor Ki = 0.16 nM 9.8 Inhibition of human TF-factor 7a (366 to 11 residues) using factor 10 as substra... 27612545
Coagulation factor VII Ki = 0.17 nM 9.77 In Vitro Assay: FVIIa-Xase Ki (37° C.): S2765 (0.5 mM), PCPS (25 μM), calcium ch... -
Kallikrein-1 Ki = 270.0 nM 6.57 Inhibition of human HK1 using H-D-Val-Leu-Arg-AFC as substrate assessed as relea... 27455395
Coagulation factor VII Ki = 270.0 nM 6.57 In Vitro Assay: Tissue kallikrein-1 (37° C) activity was determined in reactions... -
Unchecked Ki = 450.0 nM 6.35 Inhibition of trypsin (unknown origin) using N-benzoyl-Ile-Glu-(OH,OMe)-Gly-Arg-... 27455395
Coagulation factor X Ki = 1800.0 nM 5.75 Inhibition of human factor 10a using N-benzoyl-Ile-Glu-(OH,OMe)-Gly-Arg-pNA as s... 27455395
Coagulation factor XI Ki = 2300.0 nM 5.64 Inhibition of human factor 11a using pyroGlu-Pro-Arg-pNA as substrate assessed a... 27455395
Prothrombin Ki = 3800.0 nM 5.42 Inhibition of alpha-thrombin (unknown origin) using pyroGlu-Pro-Arg-pNA as subst... 27455395

Literature References

PubMed DOI Target Context # Activities
27455395 10.1021/acs.jmedchem.6b00469 ADMET 5
27612545 10.1016/j.bmcl.2016.08.088 ADMET 3
27612545 10.1016/j.bmcl.2016.08.088 NON-PROTEIN TARGET 3
27455395 10.1021/acs.jmedchem.6b00469 Coagulation factor VII/tissue factor 2
27455395 10.1021/acs.jmedchem.6b00469 Unchecked 2
27455395 10.1021/acs.jmedchem.6b00469 Kallikrein-1 1
27455395 10.1021/acs.jmedchem.6b00469 Prothrombin 1
27455395 10.1021/acs.jmedchem.6b00469 Coagulation factor XI 1
27455395 10.1021/acs.jmedchem.6b00469 Coagulation factor X 1
27455395 10.1021/acs.jmedchem.6b00469 No relevant target 1
27612545 10.1016/j.bmcl.2016.08.088 Coagulation factor VII/tissue factor 1

Data from ChEMBL 36 via Core Engine