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Compound Detail

CHEMBL4286998

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c1ccc(-c2nc3sc(-c4ccccc4)cn3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286998
Phase Preclinical
Structure Type MOL
InChI Key MQINFORAEYANLM-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

277.4
MW (Da)
4.12
ALogP
4
HBA
0
HBD
30.2
PSA (Ų)
0.55
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 C16H11N3S
MW 277.35
Aromatic Rings 4
Heavy Atoms 20
NP-Likeness -1.60

Activity Summary

IC50 5 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PANC-1
CHEMBL614139
 IC50 5.14 5.14 7200.0 1
HT-29
CHEMBL384
 IC50 5.08 5.08 8400.0 1
NCI-H460
CHEMBL396
 IC50 5.08 5.08 8300.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.04 5.04 9200.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.01 5.01 9800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 7200.0 nM 5.14 Antiproliferative activity against human PANC1 cells after 48 hrs by propidium i... 30055463
HT-29 IC50 = 8400.0 nM 5.08 Antiproliferative activity against human HT-29 cells after 48 hrs by propidium i... 30055463
NCI-H460 IC50 = 8300.0 nM 5.08 Antiproliferative activity against human H460 cells after 48 hrs by propidium io... 30055463
MIA PaCa-2 IC50 = 9200.0 nM 5.04 Antiproliferative activity against human MIAPaCa2 cells after 48 hrs by propidiu... 30055463
Epidermal growth factor receptor IC50 = 9800.0 nM 5.01 Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (645 to 1186 resid... 30055463

Literature References

PubMed DOI Target Context # Activities
30055463 10.1016/j.ejmech.2018.07.024 NCI-H460 2
30055463 10.1016/j.ejmech.2018.07.024 HT-29 2
30055463 10.1016/j.ejmech.2018.07.024 SR 1
30055463 10.1016/j.ejmech.2018.07.024 Epidermal growth factor receptor 1
30055463 10.1016/j.ejmech.2018.07.024 SW-620 1
30055463 10.1016/j.ejmech.2018.07.024 SF-268 1
30055463 10.1016/j.ejmech.2018.07.024 CCRF-CEM 1
30055463 10.1016/j.ejmech.2018.07.024 HL-60(TB) 1
30055463 10.1016/j.ejmech.2018.07.024 K562 1
30055463 10.1016/j.ejmech.2018.07.024 MOLT-4 1
30055463 10.1016/j.ejmech.2018.07.024 RPMI-8226 1
30055463 10.1016/j.ejmech.2018.07.024 SNB-19 1
30055463 10.1016/j.ejmech.2018.07.024 A549 1
30055463 10.1016/j.ejmech.2018.07.024 EKVX 1
30055463 10.1016/j.ejmech.2018.07.024 HOP-62 1
30055463 10.1016/j.ejmech.2018.07.024 HOP-92 1
30055463 10.1016/j.ejmech.2018.07.024 NCI-H226 1
30055463 10.1016/j.ejmech.2018.07.024 NCI-H23 1
30055463 10.1016/j.ejmech.2018.07.024 NCI-H322M 1
30055463 10.1016/j.ejmech.2018.07.024 U-251 1

Data from ChEMBL 36 via Core Engine