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Compound Detail

CHEMBL300580

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COC(=O)CCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300580
Phase Preclinical
Structure Type MOL
InChI Key NARFTINXSTWTEK-NSHDSACASA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
1.96
ALogP
6
HBA
0
HBD
77.4
PSA (Ų)
0.77
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 C17H20N2O5
MW 332.36
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.06

Activity Summary

IC50 7 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.0 5.88 1000.0 3
Jurkat
CHEMBL397
 IC50 5.52 5.52 3000.0 2
CH1
CHEMBL614455
 IC50 5.36 5.36 4400.0 1
P815
CHEMBL614226
 IC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1000.0 nM 6.0 In vitro effect on human leukemia K562 cell proliferation 9873668
K562 IC50 = 1500.0 nM 5.82 In vitro inhibition of K-562 cell proliferation 10602698
K562 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human K562 cells 17081759
Jurkat IC50 = 3000.0 nM 5.52 In vitro inhibition of Jurkat cell proliferation 10602698
Jurkat IC50 = 3000.0 nM 5.52 Antiproliferative activity against human Jurkat cells 17081759
CH1 IC50 = 4400.0 nM 5.36 Tested for cytotoxicity against CH1 human ovarian cells 10354403
P815 IC50 = 55000.0 nM 4.26 Cytotoxicity against mouse P815 cells after 3 days 16919946

Literature References

PubMed DOI Target Context # Activities
10354403 10.1021/jm981117p Calf thymus DNA 3
16919946 10.1016/j.bmcl.2006.08.005 Unchecked 2
10354403 10.1021/jm981117p L1210 1
10354403 10.1021/jm981117p ADMET 1
10354403 10.1021/jm981117p CH1 1
10602698 10.1021/jm991033w Jurkat 1
10602698 10.1021/jm991033w K562 1
10602698 10.1021/jm991033w Unchecked 1
10602698 10.1021/jm991033w Nucleic Acid 1
10602698 10.1021/jm991033w Human immunodeficiency virus 1 1
9873668 10.1016/s0960-894x(98)00544-7 K562 1
9873668 10.1016/s0960-894x(98)00544-7 Nucleic Acid 1
9873668 10.1016/s0960-894x(98)00544-7 GTPase HRas 1
16919946 10.1016/j.bmcl.2006.08.005 P815 1
17081759 10.1016/j.bmc.2006.07.004 K562 1
17081759 10.1016/j.bmc.2006.07.004 Jurkat 1

Data from ChEMBL 36 via Core Engine