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Compound Detail

CHEMBL4091309

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COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091309
Phase Preclinical
Structure Type MOL
InChI Key XPJPOQUSXHXZIK-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

522.6
MW (Da)
4.47
ALogP
9
HBA
3
HBD
121.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N6O4S
MW 522.63
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.59

Activity Summary

IC50 11 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BT-474
CHEMBL614529
 IC50 6.54 6.54 290.0 1
CAL-51
CHEMBL1075411
 IC50 6.52 6.52 300.0 1
MCF7
CHEMBL387
 IC50 6.52 6.52 300.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.5 6.5 320.0 1
SK-BR-3
CHEMBL613834
 IC50 6.33 6.33 470.0 1
CAMA-1
CHEMBL1075416
 IC50 6.19 6.19 650.0 1
HCC1937
CHEMBL1075458
 IC50 5.96 5.96 1100.0 1
MDA-MB-436
CHEMBL4296465
 IC50 5.91 5.91 1230.0 1
BT-549
CHEMBL614072
 IC50 5.89 5.89 1300.0 1
BT-20
CHEMBL613870
 IC50 5.77 5.77 1710.0 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 4.88 4.88 13152.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BT-474 IC50 = 290.0 nM 6.54 Antiproliferative activity against human BT474 cells assessed as reduction in ce... 28259529
CAL-51 IC50 = 300.0 nM 6.52 Antiproliferative activity against human CAL51 cells assessed as reduction in ce... 28259529
MCF7 IC50 = 300.0 nM 6.52 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 28259529
MDA-MB-468 IC50 = 320.0 nM 6.5 Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... 28259529
SK-BR-3 IC50 = 470.0 nM 6.33 Antiproliferative activity against human SK-BR-3 cells assessed as reduction in ... 28259529
CAMA-1 IC50 = 650.0 nM 6.19 Antiproliferative activity against human CAMA1 cells assessed as reduction in ce... 28259529
HCC1937 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human HCC1937 cells assessed as reduction in ... 28259529
MDA-MB-436 IC50 = 1230.0 nM 5.91 Antiproliferative activity against human MDA-MB-436 cells assessed as reduction ... 28259529
BT-549 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human BT549 cells assessed as reduction in ce... 28259529
BT-20 IC50 = 1710.0 nM 5.77 Antiproliferative activity against human BT20 cells assessed as reduction in cel... 28259529
Dual specificity protein kinase TTK IC50 = 13152.0 nM 4.88 Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using... 28259529

Literature References

PubMed DOI Target Context # Activities
28259529 10.1016/j.bmc.2017.02.030 CAL-51 1
28259529 10.1016/j.bmc.2017.02.030 HCC1937 1
28259529 10.1016/j.bmc.2017.02.030 BT-20 1
28259529 10.1016/j.bmc.2017.02.030 BT-549 1
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-436 1
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-468 1
28259529 10.1016/j.bmc.2017.02.030 Hs-578T 1
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-231 1
28259529 10.1016/j.bmc.2017.02.030 CAMA-1 1
28259529 10.1016/j.bmc.2017.02.030 SK-BR-3 1
28259529 10.1016/j.bmc.2017.02.030 AU565 1
28259529 10.1016/j.bmc.2017.02.030 T47D 1
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-453 1
28259529 10.1016/j.bmc.2017.02.030 MCF7 1
28259529 10.1016/j.bmc.2017.02.030 BT-474 1
28259529 10.1016/j.bmc.2017.02.030 Dual specificity protein kinase TTK 1

Data from ChEMBL 36 via Core Engine