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Compound Detail

CHEMBL4082527

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Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082527
Phase Preclinical
Structure Type MOL
InChI Key ZGRDQSSNSDLZLJ-UHFFFAOYSA-N
2
Targets
13
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.48
ALogP
7
HBA
2
HBD
83.8
PSA (Ų)
0.42
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 C20H16FN7S
MW 405.46
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -2.55

Activity Summary

IC50 13 meas. best 8.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.83 7.4983 1.5 6
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 8.32 6.96 4.8 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.48 nM 8.83 Reversal of resistance to paclitaxel-induced cytotoxicity in HEK293 cells assess... 33280384
Unchecked IC50 = 1.5 nM 8.82 Reversal of resistance to paclitaxel-induced cytotoxicity in HEK293 cells assess... 33280384
Unchecked IC50 = 2.99 nM 8.52 Reversal of resistance to paclitaxel-induced cytotoxicity in human KB 3-1 cells ... 33280384
Unchecked IC50 = 3.95 nM 8.4 Reversal of resistance to paclitaxel-induced cytotoxicity in human KB 3-1 cells ... 33280384
ATP-dependent translocase ABCB1 IC50 = 4.75 nM 8.32 Inhibition of ABCB1 in multidrug-resistant human KB-C2 cells assessed as increas... 33280384
ATP-dependent translocase ABCB1 IC50 = 5.03 nM 8.3 Inhibition of ABCB1 (unknown origin) expressed in HEK293 cells assessed as incre... 33280384
ATP-dependent translocase ABCB1 IC50 = 10.35 nM 7.99 Inhibition of ABCB1 (unknown origin) expressed in HEK293 cells assessed as incre... 33280384
ATP-dependent translocase ABCB1 IC50 = 22.0 nM 7.66 Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as i... 33280384
ATP-dependent translocase ABCB1 IC50 = 21.7 nM 7.66 Inhibition of ABCB1 in multidrug-resistant human KB-C2 cells assessed as increas... 33280384
Unchecked IC50 = 5140.0 nM 5.29 Reversal of resistance to paclitaxel-induced cytotoxicity against human SW620 ce... 33280384
Unchecked IC50 = 7350.0 nM 5.13 Reversal of resistance to paclitaxel-induced cytotoxicity against human SW620 ce... 33280384
ATP-dependent translocase ABCB1 IC50 = 22020.0 nM 4.66 Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as i... 33280384
ATP-dependent translocase ABCB1 IC50 = 73600.0 nM 4.13 Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as i... 33280384

Literature References

PubMed DOI Target Context # Activities
33280384 10.1021/acs.jmedchem.0c01741 Unchecked 21
33280384 10.1021/acs.jmedchem.0c01741 ATP-dependent translocase ABCB1 20
33280384 10.1021/acs.jmedchem.0c01741 ADMET 3
33280384 10.1021/acs.jmedchem.0c01741 Cytochrome P450 3A4 2
27769034 10.1016/j.ejmech.2016.10.021 MGC-803 1
27769034 10.1016/j.ejmech.2016.10.021 ECa-109 cell line 1
27769034 10.1016/j.ejmech.2016.10.021 A549 1
27769034 10.1016/j.ejmech.2016.10.021 PC-9 1
27769034 10.1016/j.ejmech.2016.10.021 Lysine-specific histone demethylase 1A 1
33280384 10.1021/acs.jmedchem.0c01741 Multidrug resistance-associated protein 1 1

Data from ChEMBL 36 via Core Engine