Compound Detail
CHEMBL3330503
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N#Cc1c(Nc2cccc(C(F)(F)F)c2)nc(SCc2cn(Cc3ccccc3Cl)nn2)nc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3330503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGZONGAQHTVNAE-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
578.0
MW (Da)
7.36
ALogP
8
HBA
1
HBD
92.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 6.39 | 6.39 | 407.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.43 | 4.965 | 3710.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 4.9 | 4.9 | 12560.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.64 | 4.64 | 22830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 407.0 | nM | 6.39 | Inhibition of full-length recombinant KDM1A (unknown origin) expressed in Escher... | 35101649 |
| NON-PROTEIN TARGET | IC50 | = | 3710.0 | nM | 5.43 | Cytotoxicity against mouse B16F10 cells assessed as inhibition of proliferation ... | 25180925 |
| MCF7 | IC50 | = | 12560.0 | nM | 4.9 | Cytotoxicity against human MCF7 cells assessed as inhibition of proliferation af... | 25180925 |
| MGC-803 | IC50 | = | 22830.0 | nM | 4.64 | Cytotoxicity against human MGC803 cells assessed as inhibition of proliferation ... | 25180925 |
| NON-PROTEIN TARGET | IC50 | = | 31980.0 | nM | 4.5 | Cytotoxicity against human EC109 cells assessed as inhibition of proliferation a... | 25180925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25180925 | 10.1016/j.ejmech.2014.08.010 | NON-PROTEIN TARGET | 2 |
| 29126726 | 10.1016/j.ejmech.2017.10.041 | SW-620 | 2 |
| 29126726 | 10.1016/j.ejmech.2017.10.041 | SW620/AD300 | 2 |
| 25180925 | 10.1016/j.ejmech.2014.08.010 | MCF7 | 1 |
| 25180925 | 10.1016/j.ejmech.2014.08.010 | MGC-803 | 1 |
| 29126726 | 10.1016/j.ejmech.2017.10.041 | ATP-dependent translocase ABCB1 | 1 |
| 35101649 | 10.1016/j.ejmech.2022.114143 | Lysine-specific histone demethylase 1A | 1 |
Data from ChEMBL 36 via Core Engine