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Compound Detail

CHEMBL4642574

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N#Cc1cnc2cc(OC[C@H](O)CO)c(NC(=O)CC3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4642574
Phase Preclinical
Structure Type MOL
InChI Key UVWRRZRGHPHHLL-HSZRJFAPSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

655.2
MW (Da)
6.29
ALogP
10
HBA
4
HBD
136.7
PSA (Ų)
0.13
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 C31H28ClFN4O5S2
MW 655.17
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -1.12

Activity Summary

IC50 12 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 9.72 8.51 0.2 2
Epidermal growth factor receptor
CHEMBL203
 IC50 8.7 6.6725 2.0 8
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.98 6.62 104.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-4 IC50 = 0.19 nM 9.72 Inhibition of HER4 (unknown origin) in presence of radiolabelled gammaATP by rad... 32631510
Epidermal growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of wild type EGFR (unknown origin) in presence of radiolabelled gamma... 32631510
Epidermal growth factor receptor IC50 = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor IC50 = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Receptor tyrosine-protein kinase erbB-4 IC50 = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Receptor tyrosine-protein kinase erbB-2 IC50 = 104.0 nM 6.98 Inhibition of HER2 (unknown origin) in presence of radiolabelled gammaATP by rad... 32631510
Epidermal growth factor receptor IC50 = 387.0 nM 6.41 Inhibition of EGFR L858R mutant (unknown origin) in presence of radiolabelled ga... 32631510
Epidermal growth factor receptor IC50 = 550.0 nM 6.26 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor IC50 = 550.0 nM 6.26 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Receptor tyrosine-protein kinase erbB-2 IC50 = 550.0 nM 6.26 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor IC50 = 1280.0 nM 5.89 Inhibition of EGFR ex19del mutant (unknown origin) in presence of radiolabelled ... 32631510
Epidermal growth factor receptor IC50 = 5500.0 nM 5.26 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -

Literature References

PubMed DOI Target Context # Activities
32631510 10.1016/j.bmcl.2020.127288 Unchecked 4
32631510 10.1016/j.bmcl.2020.127288 Epidermal growth factor receptor 4
32631510 10.1016/j.bmcl.2020.127288 MCF7 2
32631510 10.1016/j.bmcl.2020.127288 SF-268 2
32631510 10.1016/j.bmcl.2020.127288 SK-MEL-28 2
32631510 10.1016/j.bmcl.2020.127288 M14 2
32631510 10.1016/j.bmcl.2020.127288 HCT-116 2
32631510 10.1016/j.bmcl.2020.127288 DU-145 2
32631510 10.1016/j.bmcl.2020.127288 PC-3 2
32631510 10.1016/j.bmcl.2020.127288 Hs-578T 2
32631510 10.1016/j.bmcl.2020.127288 MDA-MB-468 2
32631510 10.1016/j.bmcl.2020.127288 MDA-MB-231 2
32631510 10.1016/j.bmcl.2020.127288 NCI-H226 2
32631510 10.1016/j.bmcl.2020.127288 NCI-H460 2
32631510 10.1016/j.bmcl.2020.127288 SR 2
32631510 10.1016/j.bmcl.2020.127288 MOLT-4 2
32631510 10.1016/j.bmcl.2020.127288 K562 2
32631510 10.1016/j.bmcl.2020.127288 CCRF-CEM 2
32631510 10.1016/j.bmcl.2020.127288 Receptor tyrosine-protein kinase erbB-4 1
32631510 10.1016/j.bmcl.2020.127288 Receptor tyrosine-protein kinase erbB-2 1

Data from ChEMBL 36 via Core Engine