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Compound Detail

CHEMBL10378

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O=c1oc(-c2ccccc2I)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10378
Phase Preclinical
Structure Type MOL
InChI Key VEBIXPCJYGGBAF-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

349.1
MW (Da)
3.46
ALogP
3
HBA
0
HBD
43.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H8INO2
MW 349.13
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.86

Activity Summary

IC50 12 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 6.29 6.29 510.0 1
Complement C1s subcomponent
CHEMBL3913
 IC50 5.9 5.9 1250.0 1
Complement C1r subcomponent
CHEMBL4611
 IC50 5.86 4.9783 1370.0 6
Plasminogen
CHEMBL1801
 IC50 5.17 5.17 6680.0 1
Kallikrein-1
CHEMBL2319
 IC50 5.0 5.0 9890.0 1
Serine protease 1
CHEMBL209
 IC50 4.82 4.82 15300.0 1
Serine protease 1
CHEMBL3769
 IC50 4.82 4.82 15300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 510.0 nM 6.29 Compound was evaluated for inhibitory activity against Thrombin. -
Complement C1s subcomponent IC50 = 1250.0 nM 5.9 Compound was evaluated for inhibitory activity against C1s serine protease. -
Complement C1r subcomponent IC50 = 1370.0 nM 5.86 Compound was evaluated for inhibitory activity against C1r serine protease. -
Complement C1r subcomponent IC50 = 1400.0 nM 5.85 Compound was evaluated for inhibitory activity against C1r serine protease in as... -
Plasminogen IC50 = 6680.0 nM 5.17 Compound was evaluated for inhibitory activity against plasmin. -
Kallikrein-1 IC50 = 9890.0 nM 5.0 Compound was evaluated for inhibitory activity against Kallikrein. -
Serine protease 1 IC50 = 15300.0 nM 4.82 Concentration of compound required to inhibit 50% trypsin derived from bovine pa... 9544206
Serine protease 1 IC50 = 15300.0 nM 4.82 Compound was evaluated for inhibitory activity against Trypsin. -
Complement C1r subcomponent IC50 = 16700.0 nM 4.78 Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-... 9544206
Complement C1r subcomponent IC50 = 16700.0 nM 4.78 Inhibitory activity against C1r serine protease -
Complement C1r subcomponent IC50 = 50000.0 nM 4.3 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bz... 9544206
Complement C1r subcomponent IC50 = 50000.0 nM 4.3 Compound was evaluated for inhibitory activity against C1r serine protease in as... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00094-7 Complement C1r subcomponent 4
9544206 10.1021/jm970394d Complement C1r subcomponent 2
9544206 10.1021/jm970394d Serine protease 1 1
9544206 10.1021/jm970394d Unchecked 1
- 10.1016/0960-894X(96)00094-7 Complement C1s subcomponent 1
- 10.1016/0960-894X(96)00094-7 Serine protease 1 1
- 10.1016/0960-894X(96)00094-7 Plasminogen 1
- 10.1016/0960-894X(96)00094-7 Prothrombin 1
- 10.1016/0960-894X(96)00094-7 Kallikrein-1 1

Data from ChEMBL 36 via Core Engine