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Compound Detail

CHEMBL1688855

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CC[C@@]1(O)C(=O)OCc2c1c(N)c1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1688855
Phase Preclinical
Structure Type MOL
InChI Key QIDVDDJMONJMDF-FQEVSTJZSA-N
13
Targets
17
Activities
1
Assay Types
8
PK Parameters
17
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
1.66
ALogP
7
HBA
2
HBD
107.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O4
MW 363.37
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.52

Activity Summary

IC50 17 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 8.0 7.075 10.0 2
NCI-H460
CHEMBL396
 IC50 7.75 7.4367 18.0 3
A-375
CHEMBL613859
 IC50 7.66 7.66 22.0 1
PC-3
CHEMBL390
 IC50 7.37 7.37 43.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.24 7.23 58.0 2
H69AR
CHEMBL5209893
 IC50 7.04 7.04 91.0 1
NCI-H69
CHEMBL614805
 IC50 7.04 7.04 91.0 1
LNCaP
CHEMBL612518
 IC50 6.96 6.96 110.0 1
IGROV-1
CHEMBL613984
 IC50 6.92 6.92 120.0 1
SK-MEL-2
CHEMBL614917
 IC50 6.77 6.77 170.0 1
HT-29
CHEMBL384
 IC50 6.64 6.64 230.0 1
DU-145
CHEMBL613508
 IC50 6.11 6.11 780.0 1
Malme-3M
CHEMBL614021
 IC50 6.11 6.11 780.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1666.67 ng.hr.mL-1 Mus musculus
AUC 1500.0 ng.hr.mL-1 Mus musculus
Cmax 1651.21 nM Mus musculus
Cmax 1651.21 nM Mus musculus
T1/2 3.5 hr Mus musculus
T1/2 4.167 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 10.0 nM 8.0 Cytotoxicity against mouse bone marrow cell by CFU-GM assay 21341674
NCI-H460 IC50 = 18.0 nM 7.75 Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay 21341674
A-375 IC50 = 22.0 nM 7.66 Cytotoxicity against human A375 cells after 72 hrs by alamar blue assay 21341674
NCI-H460 IC50 = 23.0 nM 7.64 Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay 21341674
PC-3 IC50 = 43.0 nM 7.37 Cytotoxicity against human PC3 cells after 72 hrs by alamar blue assay 21341674
NON-PROTEIN TARGET IC50 = 58.0 nM 7.24 Cytotoxicity against human MESSA cells after 72 hrs by alamar blue assay 21341674
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Cytotoxicity against human MES-SA/Dx5 cells overexpressing MDR1 after 72 hrs by ... 21341674
NCI-H69 IC50 = 91.0 nM 7.04 Cytotoxicity against human H69 cells after 72 hrs by alamar blue assay 21341674
H69AR IC50 = 91.0 nM 7.04 Cytotoxicity against human H69AR cells overexpressing MDR1 after 72 hrs by alama... 21341674
LNCaP IC50 = 110.0 nM 6.96 Cytotoxicity against human LNCAP cells after 72 hrs by alamar blue assay 21341674
NCI-H460 IC50 = 120.0 nM 6.92 Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay in prese... 21341674
IGROV-1 IC50 = 120.0 nM 6.92 Cytotoxicity against human IGROV1 cells after 72 hrs by alamar blue assay 21341674
SK-MEL-2 IC50 = 170.0 nM 6.77 Cytotoxicity against human SK-MEL-2 cells after 72 hrs by alamar blue assay 21341674
HT-29 IC50 = 230.0 nM 6.64 Cytotoxicity against human HT-29 cells after 72 hrs by alamar blue assay 21341674
ADMET IC50 = 710.0 nM 6.15 Cytotoxicity against human bone marrow cell by CFU-GM assay 21341674
DU-145 IC50 = 780.0 nM 6.11 Cytotoxicity against human DU145 cells after 72 hrs by alamar blue assay 21341674
Malme-3M IC50 = 780.0 nM 6.11 Cytotoxicity against human MALME-3M cells after 72 hrs by alamar blue assay 21341674

Literature References

PubMed DOI Target Context # Activities
21341674 10.1021/jm101354u ADMET 6
21341674 10.1021/jm101354u NCI-H460 6
21341674 10.1021/jm101354u Brain 4
21341674 10.1021/jm101354u Plasma 4
21341674 10.1021/jm101354u Unchecked 2
21341674 10.1021/jm101354u NON-PROTEIN TARGET 2
21341674 10.1021/jm101354u Mus musculus 1
21341674 10.1021/jm101354u PC-3 1
21341674 10.1021/jm101354u HT-29 1
21341674 10.1021/jm101354u SK-MEL-2 1
21341674 10.1021/jm101354u A-375 1
21341674 10.1021/jm101354u Malme-3M 1
21341674 10.1021/jm101354u DU-145 1
21341674 10.1021/jm101354u LNCaP 1
21341674 10.1021/jm101354u IGROV-1 1
21341674 10.1021/jm101354u NCI-H69 1
21341674 10.1021/jm101354u H69AR 1

Data from ChEMBL 36 via Core Engine