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Compound Detail

CHEMBL70790

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COc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70790
Phase Preclinical
Structure Type MOL
InChI Key UVXCXZBZPFCAAJ-UHFFFAOYSA-N
5
Targets
58
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
3.01
ALogP
8
HBA
0
HBD
75.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O5
MW 421.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.49

Activity Summary

IC50 58 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.64 7.7741 0.2 32
P388
CHEMBL389
 IC50 9.0 8.3564 1.0 11
RPMI 8402
CHEMBL612517
 IC50 8.7 7.5643 2.0 7
KB
CHEMBL398
 IC50 8.3 8.3 5.0 1
KB 3-1
CHEMBL614590
 IC50 8.3 8.268 5.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.23 nM 9.64 Cytotoxicity against human camptothecin-resistant P388/CPT45 cells 18511275
NON-PROTEIN TARGET IC50 = 0.9 nM 9.05 Cytotoxicity against human camptothecin-resistant CPT-K5 cells 18511275
P388 IC50 = 1.0 nM 9.0 Inhibitory concentration against P388 cell line in mouse leukemia was determine 15689163
P388 IC50 = 1.0 nM 9.0 Cytotoxicity against mouse P388 cells after 4 days by MTT assay 18676151
P388 IC50 = 1.0 nM 9.0 Cytotoxicity against mouse P388 cells after 4 days by MTT method 19303306
P388 IC50 = 1.0 nM 9.0 Cytotoxicity against mouse P388 cells after MTT assay 18829334
P388 IC50 = 1.0 nM 9.0 Cytotoxicity against mouse P388 cells by MTT method 18771930
P388 IC50 = 1.0 nM 9.0 Cytotoxicity against mouse P388 cells after 4 days by MTT assay 19299037
P388 IC50 = 1.0 nM 9.0 Cytotoxicity against Mus musculus (mouse) P388 cells assessed as growth inhibiti... -
P388 IC50 = 1.0 nM 9.0 Concentration required to inhibit cell proliferation in P388 tumor cell line 15482929
NON-PROTEIN TARGET IC50 = 2.0 nM 8.7 Cytotoxicity against human RPMI8402 cells after 4 days by MTT assay 18676151
NON-PROTEIN TARGET IC50 = 2.0 nM 8.7 Cytotoxicity against human RPMI8402 cells after 4 days by MTT method 19303306
RPMI 8402 IC50 = 2.0 nM 8.7 Cytotoxic activity against human lymphoblast tumor cell line RPMI8402 after 4 da... 12747798
RPMI 8402 IC50 = 2.0 nM 8.7 Cytotoxicity against human lymphoblast tumor cell line RPM18402 12392745
RPMI 8402 IC50 = 2.0 nM 8.7 Concentration required to inhibit cell proliferation in RPM18402 tumor cell line 15482929
NON-PROTEIN TARGET IC50 = 2.0 nM 8.7 Cytotoxicity against MDR1 overexpressing human KBV1 cells after 4 days by MTT me... 19303306
NON-PROTEIN TARGET IC50 = 2.0 nM 8.7 Cytotoxicity against human RPMI8402 cells after MTT assay 18829334
NON-PROTEIN TARGET IC50 = 2.0 nM 8.7 Cytotoxicity against human RPMI8402 cells by MTT method 18771930
NON-PROTEIN TARGET IC50 = 2.0 nM 8.7 Cytotoxicity against human RPMI8402 cells after 4 days by MTT assay 19299037
RPMI 8402 IC50 = 2.0 nM 8.7 Inhibitory concentration against lymphoblast RPMI 8402 cell line was determined 15689163

Literature References

PubMed DOI Target Context # Activities
12392745 10.1016/s0960-894x(02)00737-0 Mus musculus 8
18829334 10.1016/j.bmc.2008.09.002 MDA-MB-231 7
18829334 10.1016/j.bmc.2008.09.002 NON-PROTEIN TARGET 6
19299037 10.1016/j.ejmech.2009.02.004 NON-PROTEIN TARGET 6
18771930 10.1016/j.bmc.2008.08.018 NON-PROTEIN TARGET 5
18676151 10.1016/j.bmc.2008.06.046 NON-PROTEIN TARGET 5
19303306 10.1016/j.bmc.2009.02.023 NON-PROTEIN TARGET 5
18511275 10.1016/j.bmcl.2008.05.005 NON-PROTEIN TARGET 3
15689163 10.1021/jm049447z KB 3-1 3
15482929 10.1016/j.bmcl.2004.08.070 RPMI 8402 2
18771930 10.1016/j.bmc.2008.08.018 P388 2
33492141 10.1021/acs.jmedchem.0c00727 Unchecked 2
15482929 10.1016/j.bmcl.2004.08.070 KB 3-1 2
12392745 10.1016/s0960-894x(02)00737-0 RPMI 8402 2
15689163 10.1021/jm049447z RPMI 8402 2
19303306 10.1016/j.bmc.2009.02.023 P388 2
18676151 10.1016/j.bmc.2008.06.046 P388 2
15482929 10.1016/j.bmcl.2004.08.070 P388 1
12747798 10.1021/jm020498a DNA topoisomerase 1 1
12392745 10.1016/s0960-894x(02)00737-0 DNA topoisomerase II 1

Data from ChEMBL 36 via Core Engine