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Compound Detail

CHEMBL4303625

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Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4303625
Phase Preclinical
Structure Type MOL
InChI Key DLFCEZOMHBPDGI-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
7
PK Parameters
17
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
4.26
ALogP
6
HBA
1
HBD
102.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O4S
MW 461.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.91

Activity Summary

EC50 8 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NALM-6
CHEMBL614187
 EC50 7.58 7.58 26.0 1
B-ALL
CHEMBL4483287
 EC50 7.21 7.175 61.0 2
SUP-B15
CHEMBL4296498
 EC50 5.96 5.96 1100.0 1
KOPN-8
CHEMBL4296456
 EC50 5.91 5.91 1230.0 1
BJ
CHEMBL614358
 EC50 5.6 5.6 2493.8 1
MV4-11
CHEMBL613835
 EC50 5.42 5.42 3800.0 1
K562
CHEMBL385
 EC50 5.34 5.34 4600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 47.54 mL.min-1.kg-1 Mus musculus
CL 14.46 mL.min-1.kg-1 Homo sapiens
T1/2 1.2 hr Mus musculus
T1/2 1.44 hr Homo sapiens
T1/2 48.0 hr -
T1/2 48.0 hr Mus musculus
T1/2 48.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NALM-6 EC50 = 26.0 nM 7.58 Antiproliferative activity against human NALM6 assessed as reduction in cell via... 30611980
B-ALL EC50 = 61.0 nM 7.21 Antiproliferative activity against mouse B-ALL BCR-ABL double knockout cells ass... 30611980
B-ALL EC50 = 72.0 nM 7.14 Antiproliferative activity against mouse B-ALL cells expressing wild type BCR-AB... 30611980
SUP-B15 EC50 = 1100.0 nM 5.96 Antiproliferative activity against human SUP-B15 assessed as reduction in cell v... 30611980
KOPN-8 EC50 = 1230.0 nM 5.91 Antiproliferative activity against human KOPN8 assessed as reduction in cell via... 30611980
BJ EC50 = 2493.8 nM 5.6 Antiproliferative activity against human BJ assessed as cell viability after 72 ... 30611980
MV4-11 EC50 = 3800.0 nM 5.42 Antiproliferative activity against human MV411 assessed as reduction in cell via... 30611980
K562 EC50 = 4600.0 nM 5.34 Antiproliferative activity against human K562 assessed as reduction in cell viab... 30611980

Literature References

PubMed DOI Target Context # Activities
30611980 10.1016/j.ejmech.2018.12.059 ADMET 11
30611980 10.1016/j.ejmech.2018.12.059 SUP-B15 9
30611980 10.1016/j.ejmech.2018.12.059 KOPN-8 7
30611980 10.1016/j.ejmech.2018.12.059 B-ALL 3
30611980 10.1016/j.ejmech.2018.12.059 No relevant target 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
30611980 10.1016/j.ejmech.2018.12.059 MDA-MB-231 2
30611980 10.1016/j.ejmech.2018.12.059 Unchecked 1
30611980 10.1016/j.ejmech.2018.12.059 BJ 1
30611980 10.1016/j.ejmech.2018.12.059 K562 1
30611980 10.1016/j.ejmech.2018.12.059 MV4-11 1
30611980 10.1016/j.ejmech.2018.12.059 SUM149PT 1
30611980 10.1016/j.ejmech.2018.12.059 UoC-B1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
30611980 10.1016/j.ejmech.2018.12.059 NALM-6 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine