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Compound Detail

CHEMBL4850828

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Cc1cc(NC(=O)Nc2cc(Cl)nc(Cl)c2)n(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4850828
Phase Preclinical
Structure Type MOL
InChI Key BJDCZMSGGIBNNP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

300.1
MW (Da)
3.07
ALogP
4
HBA
2
HBD
71.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11Cl2N5O
MW 300.15
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.39

Activity Summary

EC50 3 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 4.17 4.17 67210.0 1
HCT-116
CHEMBL394
 EC50 4.03 4.03 94210.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 5.36 10^4/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 67210.0 nM 4.17 Reversal of 5-FU resistance against human SW620/5-FU cells assessed as inhibitio... 34411894
HCT-116 EC50 = 94210.0 nM 4.03 Reversal of 5-FU resistance against human HCT-116 cells overexpressing DPD asses... 34411894

Literature References

PubMed DOI Target Context # Activities
34411894 10.1016/j.ejmech.2021.113775 Sphingosine 1-phosphate receptor 2 3
34411894 10.1016/j.ejmech.2021.113775 Unchecked 1
34411894 10.1016/j.ejmech.2021.113775 HCT-116 1
34411894 10.1016/j.ejmech.2021.113775 NCM460 1

Data from ChEMBL 36 via Core Engine