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Compound Detail

CHEMBL5431979

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Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)s4)ccc2n3CCNC(C)C)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5431979
Phase Preclinical
Structure Type MOL
InChI Key BKSZAQBLRRCGTR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

444.7
MW (Da)
7.87
ALogP
4
HBA
1
HBD
17.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2S2
MW 444.67
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.86

Activity Summary

EC50 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 6.37 6.37 430.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei EC50 = 430.0 nM 6.37 Antitrypanosomal activity against Trypanosoma brucei Lister 427 assessed as para... 36695630

Literature References

PubMed DOI Target Context # Activities
36695630 10.1021/acs.jmedchem.2c01767 ADMET 3
36695630 10.1021/acs.jmedchem.2c01767 Trypanosoma brucei 1
36695630 10.1021/acs.jmedchem.2c01767 No relevant target 1

Data from ChEMBL 36 via Core Engine