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Compound Detail

CHEMBL1724189

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Nc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1724189
Phase Preclinical
Structure Type MOL
InChI Key LNEWNMFMWDBAKM-UHFFFAOYSA-N
17
Targets
19
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
2.38
ALogP
6
HBA
3
HBD
108.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N6
MW 304.36
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.00

Activity Summary

IC50 18 meas. best 8.02
Ki 1 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 Ki 8.11 8.11 7.8 1
U-937
CHEMBL612794
 IC50 8.02 8.02 9.6 1
SUP-B15
CHEMBL4296498
 IC50 7.89 7.89 13.0 1
Kasumi 1
CHEMBL613988
 IC50 7.88 7.88 13.0 1
HEL
CHEMBL613888
 IC50 7.81 7.81 15.4 1
Unchecked
CHEMBL612545
 IC50 7.8 7.795 15.7 2
MONO-MAC-6
CHEMBL2366062
 IC50 7.55 7.55 28.0 1
HL-60
CHEMBL383
 IC50 7.49 7.49 32.6 1
RS4-11
CHEMBL2366159
 IC50 7.43 7.43 37.0 1
DG-75
CHEMBL2366199
 IC50 7.36 7.36 44.0 1
HeLa
CHEMBL399
 IC50 7.19 7.19 64.0 1
CA46
CHEMBL612566
 IC50 6.96 6.96 109.0 1
Dihydrofolate reductase
CHEMBL1809
 IC50 6.72 6.72 189.0 1
LN-229
CHEMBL4296459
 IC50 6.25 6.25 558.0 1
A 172
CHEMBL614512
 IC50 6.17 6.17 682.0 1
COLO357
CHEMBL614778
 IC50 5.99 5.99 1033.0 1
T98G
CHEMBL614775
 IC50 4.96 4.96 10848.0 1
U-87 MG
CHEMBL614247
 IC50 4.68 4.68 20931.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 7.8 nM 8.11 Inhibition of Escherichia coli DHFR assessed as inhibition constant 32298876
U-937 IC50 = 9.63 nM 8.02 Antiproliferative activity against human U-937 cells after 72 hrs by MTT assay -
SUP-B15 IC50 = 13.0 nM 7.89 Antiproliferative activity against human SUP-B15 cells after 72 hrs by MTT assay -
Kasumi 1 IC50 = 13.04 nM 7.88 Antiproliferative activity against human Kasumi 1 cells after 72 hrs by MTT assa... -
HEL IC50 = 15.42 nM 7.81 Antiproliferative activity against human HEL cells after 72 hrs by MTT assay -
Unchecked IC50 = 15.66 nM 7.8 Antiproliferative activity against human MA9.3ITD cells after 72 hrs by MTT assa... -
Unchecked IC50 = 16.1 nM 7.79 Antiproliferative activity against human MA9.3RAS cells after 72 hrs by MTT assa... -
MONO-MAC-6 IC50 = 27.96 nM 7.55 Antiproliferative activity against human MONO-MAC-6 cells after 72 hrs by MTT as... -
HL-60 IC50 = 32.63 nM 7.49 Antiproliferative activity against human HL-60 cells after 72 hrs by MTT assay -
RS4-11 IC50 = 37.0 nM 7.43 Antiproliferative activity against human RS4-11 cells after 72 hrs by MTT assay -
DG-75 IC50 = 44.0 nM 7.36 Antiproliferative activity against human DG-75 cells after 72 hrs by MTT assay -
HeLa IC50 = 64.0 nM 7.19 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay -
CA46 IC50 = 109.0 nM 6.96 Antiproliferative activity against human CA46 cells after 72 hrs by MTT assay -
Dihydrofolate reductase IC50 = 189.0 nM 6.72 Inhibition of Escherichia coli DHFR 32298876
LN-229 IC50 = 558.0 nM 6.25 Antiproliferative activity against human LN-229 cells after 72 hrs by MTT assay -
A 172 IC50 = 682.0 nM 6.17 Antiproliferative activity against human A-172 cells after 72 hrs by MTT assay -
COLO357 IC50 = 1033.0 nM 5.99 Antiproliferative activity against human COLO357 cells after 72 hrs by MTT assay -
T98G IC50 = 10848.0 nM 4.96 Antiproliferative activity against human T98G cells after 72 hrs by MTT assay -
U-87 MG IC50 = 20931.0 nM 4.68 Antiproliferative activity against human U-87 MG cells after 72 hrs by MTT assay -

Literature References

PubMed DOI Target Context # Activities
32298876 10.1016/j.ejmech.2020.112268 Dihydrofolate reductase 2

Data from ChEMBL 36 via Core Engine