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Compound Detail

CHEMBL4115080

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COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccsc4)CC3)nc2c(F)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4115080
Phase Preclinical
Structure Type MOL
InChI Key WSSALBIKOMMCAP-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
2.17
ALogP
9
HBA
2
HBD
119.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25FN6O3S
MW 460.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Complement factor D
CHEMBL2176771
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Complement factor D IC50 = 40.0 nM 7.4 ELISA Assay: CVF-Bb complex prepared from purified cobra venom factor (1 μM), re... -

Data from ChEMBL 36 via Core Engine