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Compound Detail

CHEMBL4461112

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C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NCc4cccnc4)cc3)ncc2F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461112
Phase Preclinical
Structure Type MOL
InChI Key HJXZGEYEZWLCDX-UHFFFAOYSA-N
19
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

575.7
MW (Da)
5.81
ALogP
9
HBA
4
HBD
113.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26FN7O2S2
MW 575.70
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.56

Activity Summary

IC50 19 meas. best 8.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.94 8.94 1.1 1
Ramos
CHEMBL614629
 IC50 6.45 6.45 357.0 1
Raji
CHEMBL614628
 IC50 6.15 6.15 706.0 1
Jurkat
CHEMBL397
 IC50 5.6 5.6 2490.0 1
A549
CHEMBL392
 IC50 5.5 5.5 3200.0 1
K562
CHEMBL385
 IC50 5.49 5.49 3270.0 1
786-0
CHEMBL613102
 IC50 5.3 5.3 4960.0 1
PC-3
CHEMBL390
 IC50 5.08 5.08 8250.0 1
HeLa
CHEMBL399
 IC50 5.06 5.06 8740.0 1
MCF-10A
CHEMBL614321
 IC50 5.06 5.06 8620.0 1
HT-29
CHEMBL384
 IC50 4.99 4.99 10200.0 1
BJ
CHEMBL614358
 IC50 4.89 4.89 12800.0 1
HepG2
CHEMBL395
 IC50 4.79 4.79 16200.0 1
MCF7
CHEMBL387
 IC50 4.76 4.76 17400.0 1
NCI-H1299
CHEMBL612255
 IC50 4.75 4.75 17900.0 1
Unchecked
CHEMBL612545
 IC50 4.71 4.71 19300.0 1
HEF
CHEMBL614162
 IC50 4.55 4.55 28400.0 1
NCI-H3122
CHEMBL4296475
 IC50 4.48 4.48 33400.0 1
MDA-MB-231
CHEMBL400
 IC50 4.45 4.45 35400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 1.15 nM 8.94 Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 ... 31395509
Ramos IC50 = 357.0 nM 6.45 Antiproliferative activity against human Ramos cells assessed as reduction in ce... 31395509
Raji IC50 = 706.0 nM 6.15 Antiproliferative activity against human Raji cells assessed as reduction in cel... 31395509
Jurkat IC50 = 2490.0 nM 5.6 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 31395509
A549 IC50 = 3200.0 nM 5.5 Cytotoxicity against human A549 cells assessed as reduction in cell viability at... 31395509
K562 IC50 = 3270.0 nM 5.49 Cytotoxicity against human K562 cells assessed as reduction in cell viability at... 31395509
786-0 IC50 = 4960.0 nM 5.3 Cytotoxicity against human 786-O cells assessed as reduction in cell viability a... 31395509
PC-3 IC50 = 8250.0 nM 5.08 Cytotoxicity against human PC3 cells assessed as reduction in cell viability at ... 31395509
MCF-10A IC50 = 8620.0 nM 5.06 Cytotoxicity against human MCF10A cells assessed as reduction in cell viability ... 31395509
HeLa IC50 = 8740.0 nM 5.06 Cytotoxicity against human HeLa cells assessed as reduction in cell viability at... 31395509
HT-29 IC50 = 10200.0 nM 4.99 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a... 31395509
BJ IC50 = 12800.0 nM 4.89 Cytotoxicity against human BJ cells assessed as reduction in cell viability at 0... 31395509
HepG2 IC50 = 16200.0 nM 4.79 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 31395509
MCF7 IC50 = 17400.0 nM 4.76 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability at... 31395509
NCI-H1299 IC50 = 17900.0 nM 4.75 Cytotoxicity against human H1299 cells assessed as reduction in cell viability a... 31395509
Unchecked IC50 = 19300.0 nM 4.71 Cytotoxicity against human HELF cells assessed as reduction in cell viability at... 31395509
HEF IC50 = 28400.0 nM 4.55 Cytotoxicity against human HEF cells assessed as reduction in cell viability at ... 31395509
NCI-H3122 IC50 = 33400.0 nM 4.48 Cytotoxicity against human NCI-H3122 cells assessed as reduction in cell viabili... 31395509
MDA-MB-231 IC50 = 35400.0 nM 4.45 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 31395509

Literature References

PubMed DOI Target Context # Activities
31395509 10.1016/j.bmc.2019.07.043 Ramos 7
31395509 10.1016/j.bmc.2019.07.043 ADMET 6
31395509 10.1016/j.bmc.2019.07.043 Tyrosine-protein kinase BTK 5
31395509 10.1016/j.bmc.2019.07.043 Raji 4
31395509 10.1016/j.bmc.2019.07.043 PC-3 1
31395509 10.1016/j.bmc.2019.07.043 MCF-10A 1
31395509 10.1016/j.bmc.2019.07.043 BJ 1
31395509 10.1016/j.bmc.2019.07.043 Unchecked 1
31395509 10.1016/j.bmc.2019.07.043 HEF 1
31395509 10.1016/j.bmc.2019.07.043 NCI-H3122 1
31395509 10.1016/j.bmc.2019.07.043 NCI-H1299 1
31395509 10.1016/j.bmc.2019.07.043 A549 1
31395509 10.1016/j.bmc.2019.07.043 HT-29 1
31395509 10.1016/j.bmc.2019.07.043 HeLa 1
31395509 10.1016/j.bmc.2019.07.043 786-0 1
31395509 10.1016/j.bmc.2019.07.043 HepG2 1
31395509 10.1016/j.bmc.2019.07.043 MCF7 1
31395509 10.1016/j.bmc.2019.07.043 MDA-MB-231 1
31395509 10.1016/j.bmc.2019.07.043 Jurkat 1
31395509 10.1016/j.bmc.2019.07.043 KARPAS-299 1

Data from ChEMBL 36 via Core Engine