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Compound Detail

CHEMBL4646030

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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 CHEMBL4646030
Phase Preclinical
Structure Type MOL
InChI Key UVWRRZRGHPHHLL-QHCPKHFHSA-N
4
Targets
22
Activities
2
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 17 meas. best 10.52
Kd 5 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 10.52 8.5767 0.0 3
Epidermal growth factor receptor
CHEMBL203
 IC50 8.62 6.873 2.4 10
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 Kd 8.22 8.22 6.0 1
Epidermal growth factor receptor
CHEMBL203
 Kd 8.04 7.5467 9.2 3
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.95 6.5975 112.0 4
Receptor tyrosine-protein kinase erbB-3
CHEMBL5838
 Kd 6.42 6.42 380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-4 IC50 = 0.03 nM 10.52 Inhibition of HER4 (unknown origin) in presence of radiolabelled gammaATP by rad... 32631510
Epidermal growth factor receptor IC50 = 2.4 nM 8.62 Inhibition of wild type EGFR (unknown origin) in presence of radiolabelled gamma... 32631510
Receptor tyrosine-protein kinase erbB-4 Kd = 6.0 nM 8.22 Inhibition of recombinant human wild type partial length HER4 (690 to 994 residu... 32631510
Epidermal growth factor receptor Kd = 9.2 nM 8.04 Inhibition of recombinant human partial length EGFR L858R mutant (669 to 1011 re... 32631510
Epidermal growth factor receptor IC50 = 12.3 nM 7.91 Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues... 32631510
Receptor tyrosine-protein kinase erbB-4 IC50 = 12.2 nM 7.91 Inhibition of recombinant human N-terminal GST-tagged HER4 (676 to 1308 residues... 32631510
Epidermal growth factor receptor IC50 = 18.1 nM 7.74 Inhibition of recombinant human N-terminal GST-tagged EGFR L858R mutant (669 to ... 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... -
Epidermal growth factor receptor Kd = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor Kd = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Receptor tyrosine-protein kinase erbB-2 IC50 = 112.0 nM 6.95 Inhibition of recombinant human N-terminal His-tagged HER2 (676 to 1255 residues... 32631510
Receptor tyrosine-protein kinase erbB-2 IC50 = 121.0 nM 6.92 Inhibition of HER2 (unknown origin) in presence of radiolabelled gammaATP by rad... 32631510
Receptor tyrosine-protein kinase erbB-3 Kd = 380.0 nM 6.42 Inhibition of recombinant human wild type partial length HER3 (684 to 987 residu... 32631510
Epidermal growth factor receptor IC50 = 419.0 nM 6.38 Inhibition of EGFR L858R mutant (unknown origin) in presence of radiolabelled ga... 32631510
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 = 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 = 550.0 nM 6.26 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 Epidermal growth factor receptor 8
32631510 10.1016/j.bmcl.2020.127288 ADMET 6
32631510 10.1016/j.bmcl.2020.127288 Unchecked 4
32631510 10.1016/j.bmcl.2020.127288 Receptor tyrosine-protein kinase erbB-2 3
32631510 10.1016/j.bmcl.2020.127288 Receptor tyrosine-protein kinase erbB-4 3
32631510 10.1016/j.bmcl.2020.127288 MOLT-4 3
32631510 10.1016/j.bmcl.2020.127288 NCI-H460 3
32631510 10.1016/j.bmcl.2020.127288 HCT-116 3
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 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 MCF7 2
32631510 10.1016/j.bmcl.2020.127288 NCI-H226 2
32631510 10.1016/j.bmcl.2020.127288 SR 2
32631510 10.1016/j.bmcl.2020.127288 K562 2

Data from ChEMBL 36 via Core Engine