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Compound Detail

CHEMBL1451774

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N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1451774
Phase Preclinical
Structure Type MOL
InChI Key FTONQWOSFUNKSC-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
5.08
ALogP
5
HBA
2
HBD
66.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N4O
MW 434.54
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.64

Activity Summary

IC50 4 meas. best 5.96
EC50 1 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3M
CHEMBL4296484
 IC50 5.96 5.595 1090.0 4
Unchecked
CHEMBL612545
 EC50 5.9 5.9 1258.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 11298.04 ng.hr.mL-1 Mus musculus
Cmax 9900.0 nM Mus musculus
T1/2 0.4167 hr Mus musculus
T1/2 0.06833 hr Mus musculus
Tmax 0.08 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3M IC50 = 1090.0 nM 5.96 Antiproliferative activity against human PC-3M cells expressing PTB/GFP fusion p... 35696646
Unchecked EC50 = 1258.0 nM 5.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
PC-3M IC50 = 1880.0 nM 5.73 Anticancer activity in human PC-3M cells expressing PTB/GFP fusion protein asses... 35696646
PC-3M IC50 = 1862.09 nM 5.73 Anticancer activity in human PC-3M cells expressing PTB/GFP fusion protein asses... 35696646
PC-3M IC50 = 10860.0 nM 4.96 Cytotoxicity against human PC-3M cells expressing PTB/GFP fusion protein assesse... 35696646

Literature References

PubMed DOI Target Context # Activities
35696646 10.1021/acs.jmedchem.2c00204 PC-3M 8
35696646 10.1021/acs.jmedchem.2c00204 ADMET 8
35696646 10.1021/acs.jmedchem.2c00204 No relevant target 2
35696646 10.1021/acs.jmedchem.2c00204 MDA-MB-468 1
35696646 10.1021/acs.jmedchem.2c00204 HCT-116 1
35696646 10.1021/acs.jmedchem.2c00204 HCC 2998 1
35696646 10.1021/acs.jmedchem.2c00204 COLO 205 1
35696646 10.1021/acs.jmedchem.2c00204 NCI-H522 1
35696646 10.1021/acs.jmedchem.2c00204 NCI-H460 1
35696646 10.1021/acs.jmedchem.2c00204 NCI-H322M 1
35696646 10.1021/acs.jmedchem.2c00204 NCI-H23 1
35696646 10.1021/acs.jmedchem.2c00204 NCI-H226 1
35696646 10.1021/acs.jmedchem.2c00204 HOP-62 1
35696646 10.1021/acs.jmedchem.2c00204 EKVX 1
35696646 10.1021/acs.jmedchem.2c00204 A549 1
35696646 10.1021/acs.jmedchem.2c00204 SR 1
35696646 10.1021/acs.jmedchem.2c00204 RPMI-8226 1
35696646 10.1021/acs.jmedchem.2c00204 MOLT-4 1
35696646 10.1021/acs.jmedchem.2c00204 K562 1
35696646 10.1021/acs.jmedchem.2c00204 HL-60(TB) 1

Data from ChEMBL 36 via Core Engine