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Compound Detail

CHEMBL2097911

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O=C(Nc1cccc2cccnc12)c1cnccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2097911
Phase Preclinical
Structure Type MOL
InChI Key CYTYVKQBOOTXRP-UHFFFAOYSA-N
15
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
2.28
ALogP
4
HBA
1
HBD
67.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10N4O
MW 250.26
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.94

Activity Summary

IC50 21 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.0 7.0 100.0 1
Jurkat
CHEMBL397
 IC50 7.0 7.0 100.0 1
MIA PaCa-2
CHEMBL614725
 IC50 6.96 6.74 110.0 2
HEK293
CHEMBL614818
 IC50 6.82 6.76 150.0 2
Unchecked
CHEMBL612545
 IC50 6.7 6.3933 200.0 3
Hep 3B2
CHEMBL4296437
 IC50 6.68 6.68 210.0 1
Panc02
CHEMBL4483283
 IC50 6.52 6.52 300.0 1
OVCAR-8
CHEMBL612555
 IC50 6.52 6.52 300.0 1
SNU-449
CHEMBL1075585
 IC50 6.4 6.4 400.0 1
HepG2
CHEMBL395
 IC50 6.3 6.3 500.0 1
PANC-1
CHEMBL614139
 IC50 6.3 6.035 500.0 2
BXPC-3
CHEMBL614530
 IC50 5.75 5.615 1800.0 2
SNU-398
CHEMBL614454
 IC50 5.72 5.72 1900.0 1
SNU-475
CHEMBL1075586
 IC50 5.57 5.57 2670.0 1
SNU-387
CHEMBL1075583
 IC50 5.24 5.24 5730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 100.0 nM 7.0 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 35439009
Jurkat IC50 = 100.0 nM 7.0 Antiproliferative activity against human Jurkat cells assessed as inhibition of ... 35439009
MIA PaCa-2 IC50 = 110.0 nM 6.96 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... 35439009
HEK293 IC50 = 150.0 nM 6.82 Cytotoxicity against HEK293 cells assessed as inhibition of cell growth incubate... 35439009
Unchecked IC50 = 200.0 nM 6.7 Antiproliferative activity against mouse KPC2 cells measured after 72 hrs by MTT... 36692906
HEK293 IC50 = 200.0 nM 6.7 Cytotoxicity against HEK293 cells measured after 72 hrs by MTT assay 36692906
Hep 3B2 IC50 = 210.0 nM 6.68 Antiproliferative activity against human Hep3B cells assessed as inhibition of c... 35439009
OVCAR-8 IC50 = 300.0 nM 6.52 Antiproliferative activity against human OVCAR-8 cells assessed as inhibition of... 35439009
MIA PaCa-2 IC50 = 300.0 nM 6.52 Antiproliferative activity against human MIA PaCa-2 cells measured after 72 hrs ... 36692906
Panc02 IC50 = 300.0 nM 6.52 Antiproliferative activity against mouse Panc02 cells measured after 72 hrs by M... 36692906
SNU-449 IC50 = 400.0 nM 6.4 Antiproliferative activity against human SNU-449 cells assessed as inhibition of... 35439009
HepG2 IC50 = 500.0 nM 6.3 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 35439009
PANC-1 IC50 = 500.0 nM 6.3 Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth in... 35439009
Unchecked IC50 = 550.0 nM 6.26 Cytotoxicity against human HPDE cells assessed as inhibition of cell growth incu... 35439009
Unchecked IC50 = 600.0 nM 6.22 Cytotoxicity against HPDE cells measured after 72 hrs by MTT assay 36692906
PANC-1 IC50 = 1700.0 nM 5.77 Antiproliferative activity against human PANC-1 cells measured after 72 hrs by M... 36692906
BXPC-3 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human BXPC-3 cells measured after 72 hrs by M... 36692906
SNU-398 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human SNU-398 cells assessed as inhibition of... 35439009
SNU-475 IC50 = 2670.0 nM 5.57 Antiproliferative activity against human SNU-475 cells assessed as inhibition of... 35439009
BXPC-3 IC50 = 3300.0 nM 5.48 Cytotoxicity against human BXPC-3 cells assessed as inhibition of cell growth in... 35439009

Literature References

PubMed DOI Target Context # Activities
35439009 10.1021/acs.jmedchem.1c02207 Unchecked 71
35439009 10.1021/acs.jmedchem.1c02207 MIA PaCa-2 44
35439009 10.1021/acs.jmedchem.1c02207 ADMET 9
36692906 10.1021/acs.jmedchem.2c01769 MIA PaCa-2 4
36692906 10.1021/acs.jmedchem.2c01769 Unchecked 2
35439009 10.1021/acs.jmedchem.1c02207 BXPC-3 2
35439009 10.1021/acs.jmedchem.1c02207 PANC-1 2
35439009 10.1021/acs.jmedchem.1c02207 OVCAR-8 1
35439009 10.1021/acs.jmedchem.1c02207 Jurkat 1
35439009 10.1021/acs.jmedchem.1c02207 HCT-116 1
35439009 10.1021/acs.jmedchem.1c02207 Hep 3B2 1
35439009 10.1021/acs.jmedchem.1c02207 SNU-398 1
35439009 10.1021/acs.jmedchem.1c02207 SNU-387 1
35439009 10.1021/acs.jmedchem.1c02207 SNU-449 1
35439009 10.1021/acs.jmedchem.1c02207 SNU-475 1
35439009 10.1021/acs.jmedchem.1c02207 HFF-1 1
35439009 10.1021/acs.jmedchem.1c02207 HEK293 1
35439009 10.1021/acs.jmedchem.1c02207 HepG2 1
36692906 10.1021/acs.jmedchem.2c01769 PANC-1 1
36692906 10.1021/acs.jmedchem.2c01769 HCT-116 1

Data from ChEMBL 36 via Core Engine