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Compound Detail

CHEMBL3353411

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C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353411
Phase Preclinical
Structure Type MOL
InChI Key IQNVEOMHJHBNHC-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
4.50
ALogP
7
HBA
3
HBD
98.4
PSA (Ų)
0.28
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N7O2
MW 485.59
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.96

Activity Summary

IC50 11 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 8.7 8.7 2.0 1
NCI-H1975
CHEMBL614348
 IC50 8.7 8.7 2.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.48 5.84 33.0 4
LoVo
CHEMBL614721
 IC50 7.48 7.48 33.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.76 4.76 17500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 98.57 ng.hr.mL-1 Mus musculus
Cmax 47.0 nM Mus musculus
Fu 0.075 - Homo sapiens
Fu 0.134 - Mus musculus
Fu 0.16 - Rattus norvegicus
T1/2 3.183 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 2.0 nM 8.7 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 38879996
PC-9 IC50 = 2.0 nM 8.7 Antiproliferative activity against human PC-9 cells harboring EGFR del19 mutant ... 38879996
Epidermal growth factor receptor IC50 = 33.0 nM 7.48 Inhibition of wild type EGFR phosphorylation in human LoVo cells preincubated fo... 26968253
LoVo IC50 = 33.0 nM 7.48 Antiproliferative activity against human LoVo cells harboring wild-type EGFR ass... 38879996
Epidermal growth factor receptor IC50 = 2000.0 nM 5.7 Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 ... 25271963
Epidermal growth factor receptor IC50 = 2000.0 nM 5.7 Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human P... 25271963
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 17500.0 nM 4.76 Inhibition of human ERG 25271963
Epidermal growth factor receptor IC50 = 33000.0 nM 4.48 Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by ... 25271963

Literature References

PubMed DOI Target Context # Activities
25271963 10.1021/jm500973a NCI-H1975 4
25271963 10.1021/jm500973a No relevant target 3
26968253 10.1016/j.bmcl.2016.02.067 Epidermal growth factor receptor 3
25271963 10.1021/jm500973a A-431 3
25271963 10.1021/jm500973a Plasma 3
25271963 10.1021/jm500973a Epidermal growth factor receptor 3
25271963 10.1021/jm500973a NON-PROTEIN TARGET 2
25271963 10.1021/jm500973a Hepatocyte 2
25271963 10.1021/jm500973a Mus musculus 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
25271963 10.1021/jm500973a Insulin-like growth factor 1 receptor 1
25271963 10.1021/jm500973a Voltage-gated inwardly rectifying potassium channel KCNH2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
33667898 10.1016/j.bmc.2021.116094 ADMET 1
38879996 10.1016/j.bmc.2024.117796 NCI-H1975 1
38879996 10.1016/j.bmc.2024.117796 PC-9 1
38879996 10.1016/j.bmc.2024.117796 LoVo 1
38879996 10.1016/j.bmc.2024.117796 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine