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Compound Detail

CHEMBL1928311

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O=C(c1cc2cc(O)ccc2[nH]1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1928311
Phase Preclinical
Structure Type MOL
InChI Key ZWJABXBGZUCAAB-UHFFFAOYSA-N
16
Targets
44
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

438.9
MW (Da)
5.65
ALogP
6
HBA
3
HBD
90.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12ClFN4O2S
MW 438.87
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.60

Activity Summary

IC50 44 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.62 7.31 24.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.03 5.2718 940.0 28
CAL-27
CHEMBL1075408
 IC50 5.89 5.89 1280.0 1
DU-145
CHEMBL613508
 IC50 5.53 5.53 2960.0 1
LNCaP
CHEMBL612518
 IC50 5.52 5.52 3010.0 1
MCF7
CHEMBL387
 IC50 5.38 5.38 4220.0 1
CWR22R
CHEMBL612657
 IC50 5.25 5.25 5610.0 1
NCI-H460
CHEMBL396
 IC50 5.22 5.22 6000.0 1
RKO
CHEMBL614879
 IC50 5.22 5.22 6010.0 1
MKN-45
CHEMBL614354
 IC50 5.14 5.14 7260.0 1
HCT-116
CHEMBL394
 IC50 5.11 5.11 7690.0 1
PANC-1
CHEMBL614139
 IC50 5.1 5.1 7950.0 1
SAOS-2
CHEMBL614894
 IC50 5.09 5.09 8200.0 1
OVCAR-3
CHEMBL614213
 IC50 5.04 5.04 9080.0 1
TE-671
CHEMBL615012
 IC50 5.0 5.0 10050.0 1
HT-29
CHEMBL384
 IC50 4.86 4.86 13730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 24.0 nM 7.62 Inhibition of EGFR using poly(Glu,Tyr)4:1 as substrate and [gamma33P]ATP after 6... 22169601
Epidermal growth factor receptor IC50 = 100.0 nM 7.0 Inhibition of EGFR autophosphorylation in EGF-stimulated human A431 cells after ... 22169601
NON-PROTEIN TARGET IC50 = 940.0 nM 6.03 Cytotoxicity against human DIFI cells after 4 days by propidium iodide staining-... 22169601
CAL-27 IC50 = 1280.0 nM 5.89 Cytotoxicity against human CAL27 cells after 4 days by propidium iodide staining... 22169601
NON-PROTEIN TARGET IC50 = 2650.0 nM 5.58 Cytotoxicity against human LXFA 629L cells after 4 days by propidium iodide stai... 22169601
DU-145 IC50 = 2960.0 nM 5.53 Cytotoxicity against human DU145 cells after 4 days by propidium iodide staining... 22169601
LNCaP IC50 = 3010.0 nM 5.52 Cytotoxicity against human LNCAP cells after 4 days by propidium iodide staining... 22169601
NON-PROTEIN TARGET IC50 = 3250.0 nM 5.49 Cytotoxicity against human LXFA 289L cells after 4 days by propidium iodide stai... 22169601
NON-PROTEIN TARGET IC50 = 3370.0 nM 5.47 Cytotoxicity against human RXF 486L cells after 4 days by propidium iodide stain... 22169601
NON-PROTEIN TARGET IC50 = 3450.0 nM 5.46 Cytotoxicity against human UXF 1138L cells after 4 days by propidium iodide stai... 22169601
NON-PROTEIN TARGET IC50 = 4090.0 nM 5.39 Cytotoxicity against human MAXF 401NL cells after 4 days by propidium iodide sta... 22169601
NON-PROTEIN TARGET IC50 = 4090.0 nM 5.39 Cytotoxicity against human GXF251L cells after 4 days by propidium iodide staini... 22169601
NON-PROTEIN TARGET IC50 = 4070.0 nM 5.39 Cytotoxicity against human OVXF 899L cells after 4 days by propidium iodide stai... 22169601
MCF7 IC50 = 4220.0 nM 5.38 Cytotoxicity against human MCF7 cells after 4 days by propidium iodide staining-... 22169601
NON-PROTEIN TARGET IC50 = 4360.0 nM 5.36 Cytotoxicity against human LXFA 526L cells after 4 days by propidium iodide stai... 22169601
NON-PROTEIN TARGET IC50 = 4870.0 nM 5.31 Cytotoxicity against human LXFL 529L cells after 4 days by propidium iodide stai... 22169601
NON-PROTEIN TARGET IC50 = 4870.0 nM 5.31 Cytotoxicity against human RXF 1781L cells after 4 days by propidium iodide stai... 22169601
NON-PROTEIN TARGET IC50 = 5450.0 nM 5.26 Cytotoxicity against human PC3M cells after 4 days by propidium iodide staining-... 22169601
CWR22R IC50 = 5610.0 nM 5.25 Cytotoxicity against human 22Rv1 cells after 4 days by propidium iodide staining... 22169601
NON-PROTEIN TARGET IC50 = 5890.0 nM 5.23 Cytotoxicity against human MEXF 1341L cells after 4 days by propidium iodide sta... 22169601

Literature References

PubMed DOI Target Context # Activities
22169601 10.1016/j.bmc.2011.11.023 NON-PROTEIN TARGET 28
22169601 10.1016/j.bmc.2011.11.023 Epidermal growth factor receptor 3
22169601 10.1016/j.bmc.2011.11.023 MCF7 1
22169601 10.1016/j.bmc.2011.11.023 Vascular endothelial growth factor receptor 2 1
22169601 10.1016/j.bmc.2011.11.023 Receptor tyrosine-protein kinase erbB-2 1
22169601 10.1016/j.bmc.2011.11.023 TE-671 1
22169601 10.1016/j.bmc.2011.11.023 SAOS-2 1
22169601 10.1016/j.bmc.2011.11.023 LNCaP 1
22169601 10.1016/j.bmc.2011.11.023 DU-145 1
22169601 10.1016/j.bmc.2011.11.023 CWR22R 1
22169601 10.1016/j.bmc.2011.11.023 PANC-1 1
22169601 10.1016/j.bmc.2011.11.023 OVCAR-3 1
22169601 10.1016/j.bmc.2011.11.023 Tyrosine-protein kinase ABL1 1
22169601 10.1016/j.bmc.2011.11.023 NCI-H460 1
22169601 10.1016/j.bmc.2011.11.023 CAL-27 1
22169601 10.1016/j.bmc.2011.11.023 MKN-45 1
22169601 10.1016/j.bmc.2011.11.023 RKO 1
22169601 10.1016/j.bmc.2011.11.023 HT-29 1
22169601 10.1016/j.bmc.2011.11.023 HCT-116 1
22169601 10.1016/j.bmc.2011.11.023 Hepatocyte growth factor receptor 1

Data from ChEMBL 36 via Core Engine