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Compound Detail

CHEMBL4294910

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COc1cc(-c2nc(N)n(CC(=O)Nc3ccc(/C(C)=N\O)cc3)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4294910
Phase Preclinical
Structure Type MOL
InChI Key RSGQXORKEJMWGN-ZRGSRPPYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
2.39
ALogP
10
HBA
3
HBD
146.1
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N6O5
MW 440.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.15

Activity Summary

IC50 4 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PANC-1
CHEMBL614139
 IC50 5.28 5.28 5200.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.24 5.24 5700.0 1
HT-29
CHEMBL384
 IC50 5.1 5.1 7900.0 1
NCI-H460
CHEMBL396
 IC50 5.1 5.1 7900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 5200.0 nM 5.28 Antiproliferative activity against human PANC1 cells after 48 hrs by propidium i... 30055463
MIA PaCa-2 IC50 = 5700.0 nM 5.24 Antiproliferative activity against human MIAPaCa2 cells after 48 hrs by propidiu... 30055463
HT-29 IC50 = 7900.0 nM 5.1 Antiproliferative activity against human HT-29 cells after 48 hrs by propidium i... 30055463
NCI-H460 IC50 = 7900.0 nM 5.1 Antiproliferative activity against human H460 cells after 48 hrs by propidium io... 30055463

Literature References

PubMed DOI Target Context # Activities
30055463 10.1016/j.ejmech.2018.07.024 HT-29 2
30055463 10.1016/j.ejmech.2018.07.024 RPMI-8226 1
30055463 10.1016/j.ejmech.2018.07.024 NCI-H460 1
30055463 10.1016/j.ejmech.2018.07.024 NCI-H522 1
30055463 10.1016/j.ejmech.2018.07.024 KM12 1
30055463 10.1016/j.ejmech.2018.07.024 SW-620 1
30055463 10.1016/j.ejmech.2018.07.024 SF-268 1
30055463 10.1016/j.ejmech.2018.07.024 CCRF-CEM 1
30055463 10.1016/j.ejmech.2018.07.024 HL-60(TB) 1
30055463 10.1016/j.ejmech.2018.07.024 K562 1
30055463 10.1016/j.ejmech.2018.07.024 MOLT-4 1
30055463 10.1016/j.ejmech.2018.07.024 SF-539 1
30055463 10.1016/j.ejmech.2018.07.024 SR 1
30055463 10.1016/j.ejmech.2018.07.024 A549 1
30055463 10.1016/j.ejmech.2018.07.024 HOP-62 1
30055463 10.1016/j.ejmech.2018.07.024 HOP-92 1
30055463 10.1016/j.ejmech.2018.07.024 NCI-H226 1
30055463 10.1016/j.ejmech.2018.07.024 NCI-H23 1
30055463 10.1016/j.ejmech.2018.07.024 NCI-H322M 1
30055463 10.1016/j.ejmech.2018.07.024 U-251 1

Data from ChEMBL 36 via Core Engine