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Compound Detail

CHEMBL4871913

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CCNc1nc(N2CC(=O)Nc3cc(OC)ccc32)c2ncccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4871913
Phase Preclinical
Structure Type MOL
InChI Key FLLCARSUVGNNTL-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
2.56
ALogP
7
HBA
2
HBD
92.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N6O2
MW 350.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.00

Activity Summary

IC50 11 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RPMI-7951
CHEMBL612447
 IC50 9.1 9.1 0.8 1
M14
CHEMBL614317
 IC50 9.0 9.0 1.0 1
MDA-MB-453
CHEMBL614334
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 IC50 8.96 8.9 1.1 3
A-375
CHEMBL613859
 IC50 8.96 8.96 1.1 1
MDA-MB-468
CHEMBL614335
 IC50 8.37 8.37 4.3 1
A549
CHEMBL392
 IC50 8.36 8.36 4.4 1
A549/TR
CHEMBL4483226
 IC50 8.27 8.27 5.4 1
MDA-MB-231
CHEMBL400
 IC50 7.92 7.92 12.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 42.0 mL.min-1.g-1 Homo sapiens
CL 81.0 mL.min-1.g-1 Rattus norvegicus
CL 3710.0 mL.min-1.g-1 Mus musculus
T1/2 0.49 hr Homo sapiens
T1/2 0.58 hr Rattus norvegicus
T1/2 0.15 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RPMI-7951 IC50 = 0.8 nM 9.1 Antiproliferative activity against human RPMI-7951 cells assessed as inhibition ... 34406768
M14 IC50 = 1.0 nM 9.0 Antiproliferative activity against human M14 cells assessed as inhibition of cel... 34406768
MDA-MB-453 IC50 = 1.0 nM 9.0 Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... 34406768
A-375 IC50 = 1.1 nM 8.96 Antiproliferative activity against human A-375 cells assessed as inhibition of c... 34406768
Unchecked IC50 = 1.1 nM 8.96 Antiproliferative activity against human MDA-MB-231/TxR cells assessed as inhibi... 34406768
Unchecked IC50 = 1.3 nM 8.89 Antiproliferative activity against human A375/TxR cells assessed as inhibition o... 34406768
Unchecked IC50 = 1.4 nM 8.85 Antiproliferative activity against human LCC6MDR cells assessed as inhibition of... 34406768
MDA-MB-468 IC50 = 4.3 nM 8.37 Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... 34406768
A549 IC50 = 4.4 nM 8.36 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34406768
A549/TR IC50 = 5.4 nM 8.27 Antiproliferative activity against human A549/Taxol cells assessed as inhibition... 34406768
MDA-MB-231 IC50 = 12.0 nM 7.92 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34406768

Literature References

PubMed DOI Target Context # Activities
34406768 10.1021/acs.jmedchem.1c01202 Unchecked 20
34406768 10.1021/acs.jmedchem.1c01202 ADMET 7
34406768 10.1021/acs.jmedchem.1c01202 Tubulin 3
34406768 10.1021/acs.jmedchem.1c01202 A-375 1
34406768 10.1021/acs.jmedchem.1c01202 M14 1
34406768 10.1021/acs.jmedchem.1c01202 RPMI-7951 1
34406768 10.1021/acs.jmedchem.1c01202 MDA-MB-231 1
34406768 10.1021/acs.jmedchem.1c01202 MDA-MB-453 1
34406768 10.1021/acs.jmedchem.1c01202 MDA-MB-468 1
34406768 10.1021/acs.jmedchem.1c01202 A549 1
34406768 10.1021/acs.jmedchem.1c01202 A549/TR 1
34406768 10.1021/acs.jmedchem.1c01202 No relevant target 1

Data from ChEMBL 36 via Core Engine