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Compound Detail

CHEMBL4745360

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Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4745360
Phase Preclinical
Structure Type MOL
InChI Key ITNWMLCBAZGWRJ-UHFFFAOYSA-N
Parent Compound CHEMBL4802602
Active Moiety CHEMBL4802602
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

483.2
MW (Da)
4.07
ALogP
4
HBA
2
HBD
87.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14Br3N3O2S
MW 564.10
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.78

Activity Summary

IC50 13 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase, dimeric NADP-preferring
CHEMBL3578
 IC50 6.71 6.71 193.0 1
Aldehyde dehydrogenase 1A1
CHEMBL3577
 IC50 6.64 6.64 230.0 1
NCI-H929
CHEMBL4296391
 IC50 6.52 6.52 300.0 1
U-266
CHEMBL2366315
 IC50 6.0 6.0 1000.0 1
RPMI-8226
CHEMBL614882
 IC50 5.92 5.92 1200.0 1
Unchecked
CHEMBL612545
 IC50 5.89 5.5267 1300.0 3
Aldehyde dehydrogenase, mitochondrial
CHEMBL1935
 IC50 5.81 5.81 1542.0 1
MM1.S
CHEMBL4296471
 IC50 5.68 5.68 2100.0 1
HT-29
CHEMBL384
 IC50 5.6 5.6 2500.0 1
HCT-116
CHEMBL394
 IC50 5.54 5.54 2900.0 1
UACC-903
CHEMBL612446
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase, dimeric NADP-preferring IC50 = 193.0 nM 6.71 Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrob... 31887569
Aldehyde dehydrogenase 1A1 IC50 = 230.0 nM 6.64 Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propiona... 31887569
NCI-H929 IC50 = 300.0 nM 6.52 Antiproliferative activity against human NCIH929 cells measured after 72 hrs by ... 31887569
U-266 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human U266 cells measured after 72 hrs by MTS... 31887569
RPMI-8226 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human RPMI8226 cells measured after 72 hrs by... 31887569
Unchecked IC50 = 1300.0 nM 5.89 Antiproliferative activity against human MM.1R cells measured after 72 hrs by MT... 31887569
Aldehyde dehydrogenase, mitochondrial IC50 = 1542.0 nM 5.81 Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehy... 31887569
Unchecked IC50 = 2100.0 nM 5.68 Antiproliferative activity against human 1205Lu cells measured after 72 hrs by M... 31887569
MM1.S IC50 = 2100.0 nM 5.68 Antiproliferative activity against human MM.1S cells measured after 72 hrs by MT... 31887569
HT-29 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... 31887569
HCT-116 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human HCT116 cells measured after 72 hrs by M... 31887569
UACC-903 IC50 = 3700.0 nM 5.43 Antiproliferative activity against human UACC 903 cells measured after 72 hrs by... 31887569
Unchecked IC50 = 9800.0 nM 5.01 Cytotoxicity against human FF2441 cells measured after 72 hrs by MTS assay 31887569

Literature References

PubMed DOI Target Context # Activities
31887569 10.1016/j.ejmech.2019.111962 HCT-116 9
31887569 10.1016/j.ejmech.2019.111962 Unchecked 3
31887569 10.1016/j.ejmech.2019.111962 HT-29 3
31887569 10.1016/j.ejmech.2019.111962 MM1.S 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Peregrin 1
- 10.6019/CHEMBL5724796 Fibroblast growth factor receptor 2 1
- 10.6019/CHEMBL5724796 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
31887569 10.1016/j.ejmech.2019.111962 ADMET 1
31887569 10.1016/j.ejmech.2019.111962 Aldehyde dehydrogenase 1A1 1
31887569 10.1016/j.ejmech.2019.111962 RPMI-8226 1
31887569 10.1016/j.ejmech.2019.111962 U-266 1
31887569 10.1016/j.ejmech.2019.111962 NCI-H929 1
31887569 10.1016/j.ejmech.2019.111962 UACC-903 1
31887569 10.1016/j.ejmech.2019.111962 Aldehyde dehydrogenase, dimeric NADP-preferring 1

Data from ChEMBL 36 via Core Engine