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Compound Detail

CHEMBL4780286

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OC[C@@H](Nc1ncnc2[nH]c(-c3ccccc3)cc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780286
Phase Preclinical
Structure Type MOL
InChI Key HGYWFXIFINVXSA-GOSISDBHSA-N
8
Targets
9
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.77
ALogP
4
HBA
3
HBD
73.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4O
MW 330.39
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.53

Activity Summary

IC50 9 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.4 9.25 0.4 2
BaF3
CHEMBL614524
 IC50 6.9 6.9 127.0 1
A-431
CHEMBL614069
 IC50 6.52 6.52 300.0 1
C-33-A
CHEMBL2366313
 IC50 6.16 6.16 700.0 1
AU565
CHEMBL1075393
 IC50 5.6 5.6 2500.0 1
CAL-27
CHEMBL1075408
 IC50 5.57 5.57 2700.0 1
K562
CHEMBL385
 IC50 4.82 4.82 15000.0 1
BXPC-3
CHEMBL614530
 IC50 4.82 4.82 15000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 12.7 mL.min-1.g-1 Homo sapiens
Fu 0.02 - Not specified
T1/2 1.817 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.4 nM 9.4 Inhibition of EGFR (unknown origin) using Tyr 04 peptide as substrate incubated ... 27614407
Epidermal growth factor receptor IC50 = 0.8 nM 9.1 Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [... 27614407
BaF3 IC50 = 127.0 nM 6.9 Antiproliferative activity against mouse Ba/F3 cells expressing EGFR-L858R mutan... 27614407
A-431 IC50 = 300.0 nM 6.52 Antiproliferative activity against human A431 cells 27614407
C-33-A IC50 = 700.0 nM 6.16 Antiproliferative activity against human C-33A cells incubated for 72 hrs by ATP... 27614407
AU565 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human AU565 cells incubated for 72 hrs by ATP... 27614407
CAL-27 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human CAL27 cells 27614407
K562 IC50 = 15000.0 nM 4.82 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 27614407
BXPC-3 IC50 = 15000.0 nM 4.82 Antiproliferative activity against human BXPC-3 cells measured for 96 hrs by syt... 27614407

Literature References

PubMed DOI Target Context # Activities
27614407 10.1016/j.ejmech.2016.08.068 ADMET 6
27614407 10.1016/j.ejmech.2016.08.068 Epidermal growth factor receptor 4
27614407 10.1016/j.ejmech.2016.08.068 Tyrosine-protein kinase Lyn 2
27614407 10.1016/j.ejmech.2016.08.068 K562 1
27614407 10.1016/j.ejmech.2016.08.068 No relevant target 1
27614407 10.1016/j.ejmech.2016.08.068 Tyrosine-protein kinase Yes 1
27614407 10.1016/j.ejmech.2016.08.068 Serine/threonine-protein kinase B-raf 1
27614407 10.1016/j.ejmech.2016.08.068 Tyrosine-protein kinase Blk 1
27614407 10.1016/j.ejmech.2016.08.068 Aurora kinase B 1
27614407 10.1016/j.ejmech.2016.08.068 Aurora kinase A 1
27614407 10.1016/j.ejmech.2016.08.068 Tyrosine-protein kinase ABL1 1
27614407 10.1016/j.ejmech.2016.08.068 BXPC-3 1
27614407 10.1016/j.ejmech.2016.08.068 Voltage-gated inwardly rectifying potassium channel KCNH2 1
27614407 10.1016/j.ejmech.2016.08.068 FaDu 1
27614407 10.1016/j.ejmech.2016.08.068 CAL-27 1
27614407 10.1016/j.ejmech.2016.08.068 C-33-A 1
27614407 10.1016/j.ejmech.2016.08.068 AU565 1
27614407 10.1016/j.ejmech.2016.08.068 A549 1
27614407 10.1016/j.ejmech.2016.08.068 PC-9 1
27614407 10.1016/j.ejmech.2016.08.068 A-431 1

Data from ChEMBL 36 via Core Engine