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Compound Detail

CHEMBL3735958

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Cc1nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc2n1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3735958
Phase Preclinical
Structure Type MOL
InChI Key ZNCRTOWCSZYNSA-CJNGLKHVSA-N
2
Targets
9
Activities
3
Assay Types
8
PK Parameters
6
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
2.76
ALogP
8
HBA
2
HBD
92.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24FN7O
MW 385.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.24

Activity Summary

Ki 7 meas. best 7.89
EC50 1 meas. best 5.8
IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Ki 7.89 6.7257 13.0 7
Epidermal growth factor receptor
CHEMBL203
 IC50 6.0 6.0 1000.0 1
NCI-H1975
CHEMBL614348
 EC50 5.8 5.8 1600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 90.0 mL.min-1.kg-1 Rattus norvegicus
CL 545.0 mL.min-1.kg-1 Rattus norvegicus
CL 12.0 mL.min-1.kg-1 Rattus norvegicus
CL 76.0 mL.min-1.kg-1 Mus musculus
CL 12.0 mL.min-1.kg-1 Mus musculus
CL 11.0 mL.min-1.kg-1 Rattus norvegicus
CL 9.0 mL.min-1.kg-1 Homo sapiens
CL 5.2 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 13.0 nM 7.89 Inhibition of human EGFR T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 ... 26455919
Epidermal growth factor receptor Ki = 13.0 nM 7.89 Inhibition of human EGFR T790M/L858R double mutant assessed as apparent inhibiti... 27564586
Epidermal growth factor receptor Ki = 43.0 nM 7.37 Inhibition of human EGFR T790M/del (746 to 750 residues) mutant assessed as appa... 27564586
Epidermal growth factor receptor Ki = 910.0 nM 6.04 Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate pre... 26455919
Epidermal growth factor receptor Ki = 905.0 nM 6.04 Inhibition of wild type human EGFR assessed as apparent inhibition constant usin... 27564586
Epidermal growth factor receptor IC50 = 1000.0 nM 6.0 Inhibition of EGFR phosphorylation in human NCI-H1975 cells preincubated for 1 h... 26455919
Epidermal growth factor receptor Ki = 1100.0 nM 5.96 Inhibition of human EGFR L858R mutant assessed as apparent inhibition constant u... 27564586
Epidermal growth factor receptor Ki = 1300.0 nM 5.89 Inhibition of human EGFR del (746 to 750) mutant assessed as apparent inhibition... 27564586
NCI-H1975 EC50 = 1600.0 nM 5.8 Antiproliferative activity against human NCI-H1975 cells expressing EGFR T790M/L... 26455919

Literature References

PubMed DOI Target Context # Activities
27564586 10.1021/acs.jmedchem.6b00995 ADMET 7
27564586 10.1021/acs.jmedchem.6b00995 Epidermal growth factor receptor 5
26455919 10.1021/acs.jmedchem.5b01412 Epidermal growth factor receptor 3
26455919 10.1021/acs.jmedchem.5b01412 Rattus norvegicus 2
26455919 10.1021/acs.jmedchem.5b01412 No relevant target 1
26455919 10.1021/acs.jmedchem.5b01412 NCI-H1975 1

Data from ChEMBL 36 via Core Engine