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Compound Detail

CHEMBL4446230

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COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1Oc1c(C)n[nH]c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4446230
Phase Preclinical
Structure Type MOL
InChI Key ZFEGLYHROKAIFG-UHFFFAOYSA-N
18
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
4.06
ALogP
8
HBA
2
HBD
104.1
PSA (Ų)
0.44
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 C26H28N4O5
MW 476.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.02

Activity Summary

IC50 19 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.7 7.7 19.9 1
MV4-11
CHEMBL613835
 IC50 7.7 6.7 20.0 2
HCT-116
CHEMBL394
 IC50 6.41 6.41 390.0 1
MCF7
CHEMBL387
 IC50 6.32 6.32 480.0 1
THP-1
CHEMBL614245
 IC50 6.1 6.1 790.0 1
RPMI-8226
CHEMBL614882
 IC50 6.09 6.09 820.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.04 6.04 913.0 1
CCRF-CEM
CHEMBL382
 IC50 5.91 5.91 1240.0 1
HT-29
CHEMBL384
 IC50 5.75 5.75 1800.0 1
A549
CHEMBL392
 IC50 5.74 5.74 1810.0 1
SW480
CHEMBL612544
 IC50 5.73 5.73 1860.0 1
BT-549
CHEMBL614072
 IC50 5.73 5.73 1850.0 1
HeLa
CHEMBL399
 IC50 5.63 5.63 2320.0 1
HepG2
CHEMBL395
 IC50 5.57 5.57 2670.0 1
Unchecked
CHEMBL612545
 IC50 5.51 5.51 3120.0 1
HL-60
CHEMBL383
 IC50 5.28 5.28 5210.0 1
L02
CHEMBL4296457
 IC50 4.82 4.82 15100.0 1
HEK293
CHEMBL614818
 IC50 4.66 4.66 22100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 19.9 nM 7.7 Inhibition of human CDK9/cyclin-T1 using YSPTSPSYSPTSPSYSPTSPKKK peptide as subs... 31238183
MV4-11 IC50 = 20.0 nM 7.7 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 31238183
HCT-116 IC50 = 390.0 nM 6.41 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31238183
MCF7 IC50 = 480.0 nM 6.32 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31238183
THP-1 IC50 = 790.0 nM 6.1 Antiproliferative activity against human THP1 cells assessed as reduction in cel... 31238183
RPMI-8226 IC50 = 820.0 nM 6.09 Antiproliferative activity against human RPMI8226 cells assessed as reduction in... 31238183
CDK2/Cyclin A2 IC50 = 913.0 nM 6.04 Inhibition of human CDK2/cyclin-A2 using H1 histone as substrate after 2 hrs by ... 31238183
CCRF-CEM IC50 = 1240.0 nM 5.91 Antiproliferative activity against human CEM cells assessed as reduction in cell... 31238183
HT-29 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 31238183
A549 IC50 = 1810.0 nM 5.74 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31238183
BT-549 IC50 = 1850.0 nM 5.73 Antiproliferative activity against human BT549 cells assessed as reduction in ce... 31238183
SW480 IC50 = 1860.0 nM 5.73 Antiproliferative activity against human SW480 cells assessed as reduction in ce... 31238183
MV4-11 IC50 = 2020.0 nM 5.7 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 37572539
HeLa IC50 = 2320.0 nM 5.63 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31238183
HepG2 IC50 = 2670.0 nM 5.57 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31238183
Unchecked IC50 = 3120.0 nM 5.51 Antiproliferative activity against human BGC803 cells assessed as reduction in c... 31238183
HL-60 IC50 = 5210.0 nM 5.28 Antiproliferative activity against human HL60 cells assessed as reduction in cel... 31238183
L02 IC50 = 15100.0 nM 4.82 Cytotoxicity against human LO2 cells assessed as reduction in cell viability aft... 31238183
HEK293 IC50 = 22100.0 nM 4.66 Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ... 31238183

Literature References

PubMed DOI Target Context # Activities
31238183 10.1016/j.ejmech.2019.06.024 MV4-11 35
31238183 10.1016/j.ejmech.2019.06.024 No relevant target 3
31238183 10.1016/j.ejmech.2019.06.024 ADMET 2
31238183 10.1016/j.ejmech.2019.06.024 HT-29 1
37572539 10.1016/j.ejmech.2023.115711 MV4-11 1
31238183 10.1016/j.ejmech.2019.06.024 CDK9/cyclin T1 1
31238183 10.1016/j.ejmech.2019.06.024 Cyclin-dependent kinase 9 1
31238183 10.1016/j.ejmech.2019.06.024 L02 1
31238183 10.1016/j.ejmech.2019.06.024 HEK293 1
31238183 10.1016/j.ejmech.2019.06.024 RPMI-8226 1
31238183 10.1016/j.ejmech.2019.06.024 HeLa 1
31238183 10.1016/j.ejmech.2019.06.024 Unchecked 1
31238183 10.1016/j.ejmech.2019.06.024 SW480 1
31238183 10.1016/j.ejmech.2019.06.024 HepG2 1
31238183 10.1016/j.ejmech.2019.06.024 BT-549 1
31238183 10.1016/j.ejmech.2019.06.024 MCF7 1
31238183 10.1016/j.ejmech.2019.06.024 THP-1 1
31238183 10.1016/j.ejmech.2019.06.024 CCRF-CEM 1
31238183 10.1016/j.ejmech.2019.06.024 HL-60 1
31238183 10.1016/j.ejmech.2019.06.024 HCT-116 1

Data from ChEMBL 36 via Core Engine