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Compound Detail

CHEMBL5273175

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Cc1nc2cc(NC(=O)c3cc4sc(N5CCC(C(=O)N(C)C)CC5)nc4s3)ccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5273175
Phase Preclinical
Structure Type MOL
InChI Key AIMDOKRPWXBXFC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
11
PK Parameters
13
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
4.36
ALogP
8
HBA
1
HBD
91.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O3S2
MW 469.59
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.24

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 6.3 6.295 500.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 10005.0 ng.hr.mL-1 Mus musculus
CL 11.8 mL.min-1.kg-1 Mus musculus
Cmax 14927.92 nM Mus musculus
F 71.2 % Mus musculus
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Mus musculus
T1/2 1.662 hr Homo sapiens
T1/2 2.067 hr Mus musculus
T1/2 0.92 hr Mus musculus
T1/2 0.99 hr Mus musculus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 500.0 nM 6.3 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 expr... 33075682
Mycobacterium tuberculosis IC50 = 510.0 nM 6.29 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 expr... 33075682

Literature References

PubMed DOI Target Context # Activities
33075682 10.1016/j.bmc.2020.115797 ADMET 23
33075682 10.1016/j.bmc.2020.115797 Mycobacterium tuberculosis 3
33075682 10.1016/j.bmc.2020.115797 No relevant target 2
33075682 10.1016/j.bmc.2020.115797 Cytochrome P450 3A4 1
33075682 10.1016/j.bmc.2020.115797 Cytochrome P450 2D6 1
33075682 10.1016/j.bmc.2020.115797 Cytochrome P450 1A2 1
33075682 10.1016/j.bmc.2020.115797 Cytochrome P450 2C9 1
33075682 10.1016/j.bmc.2020.115797 Cytochrome P450 2C19 1
33075682 10.1016/j.bmc.2020.115797 A549 1
33075682 10.1016/j.bmc.2020.115797 HEK293 1
33075682 10.1016/j.bmc.2020.115797 HepG2 1
33075682 10.1016/j.bmc.2020.115797 Jurkat 1
33075682 10.1016/j.bmc.2020.115797 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine