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Compound Detail

CHEMBL4072149

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CC1(C)Cc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C(C)(C)N1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072149
Phase Preclinical
Structure Type MOL
InChI Key QPCWMRGOOHLKHP-UHFFFAOYSA-N
Parent Compound CHEMBL4103318
Active Moiety CHEMBL4103318
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

406.9
MW (Da)
4.30
ALogP
4
HBA
4
HBD
96.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24Cl2N4O2S
MW 443.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.64

Activity Summary

EC50 1 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Danio rerio
CHEMBL613963
 EC50 5.91 5.91 1240.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 21.0 % Rattus norvegicus
T1/2 6.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Danio rerio EC50 = 1240.0 nM 5.91 Protection against neomycin-induced hair cell death in AB zebra fish larvae asse... 28992413

Literature References

PubMed DOI Target Context # Activities
28992413 10.1021/acs.jmedchem.7b00932 Rattus norvegicus 3
28992413 10.1021/acs.jmedchem.7b00932 No relevant target 2
28992413 10.1021/acs.jmedchem.7b00932 Plasma 2
28992413 10.1021/acs.jmedchem.7b00932 Danio rerio 1
28992413 10.1021/acs.jmedchem.7b00932 Voltage-gated inwardly rectifying potassium channel KCNH2 1
28992413 10.1021/acs.jmedchem.7b00932 Cytochrome P450 2C9 1
28992413 10.1021/acs.jmedchem.7b00932 Cytochrome P450 2C19 1
28992413 10.1021/acs.jmedchem.7b00932 Cytochrome P450 2D6 1
28992413 10.1021/acs.jmedchem.7b00932 Cytochrome P450 3A4 1
28992413 10.1021/acs.jmedchem.7b00932 HepG2 1
28992413 10.1021/acs.jmedchem.7b00932 Unchecked 1

Data from ChEMBL 36 via Core Engine