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Compound Detail

CHEMBL3736121

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CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc([C@@H](C)O)n4[C@H](C)C(F)(F)F)n2)C[C@H]1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3736121
Phase Preclinical
Structure Type MOL
InChI Key BOPSHQJEVUOWPS-JXFSHQFZSA-N
3
Targets
8
Activities
3
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

483.5
MW (Da)
3.70
ALogP
9
HBA
2
HBD
101.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25F4N7O2
MW 483.47
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.81

Activity Summary

EC50 3 meas. best 7.05
Ki 3 meas. best 8.96
IC50 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Ki 8.96 8.0067 1.1 3
Epidermal growth factor receptor
CHEMBL203
 IC50 7.57 6.125 27.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.05 7.05 90.0 1
NCI-H1975
CHEMBL614348
 EC50 6.95 6.95 112.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 23.0 mL.min-1.kg-1 Rattus norvegicus
CL 334.0 mL.min-1.kg-1 Rattus norvegicus
F 85.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 1.1 nM 8.96 Inhibition of human EGFR T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 ... 26455919
Epidermal growth factor receptor Ki = 7.0 nM 8.15 Inhibition of human EGFR T790M/del (746 to 750) deletion mutant using Fl-EEPLYWS... 26455919
Epidermal growth factor receptor IC50 = 27.0 nM 7.57 Inhibition of EGFR T790M/del (746 to 750) deletion mutant phosphorylation in erl... 26455919
NON-PROTEIN TARGET EC50 = 90.0 nM 7.05 Antiproliferative activity against erlotinib-resistant human PC9 cells expressin... 26455919
NCI-H1975 EC50 = 112.0 nM 6.95 Antiproliferative activity against human NCI-H1975 cells expressing EGFR T790M/L... 26455919
Epidermal growth factor receptor Ki = 122.0 nM 6.91 Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate pre... 26455919
Epidermal growth factor receptor IC50 = 21000.0 nM 4.68 Inhibition of EGFR phosphorylation in human NCI-H1975 cells preincubated for 1 h... 26455919

Literature References

PubMed DOI Target Context # Activities
26455919 10.1021/acs.jmedchem.5b01412 Epidermal growth factor receptor 6
26455919 10.1021/acs.jmedchem.5b01412 Rattus norvegicus 5
26455919 10.1021/acs.jmedchem.5b01412 No relevant target 1
26455919 10.1021/acs.jmedchem.5b01412 Liver microsome 1
26455919 10.1021/acs.jmedchem.5b01412 Hepatocyte 1
26455919 10.1021/acs.jmedchem.5b01412 NCI-H1975 1
26455919 10.1021/acs.jmedchem.5b01412 NCI-H292 1
26455919 10.1021/acs.jmedchem.5b01412 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine