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Compound Detail

CHEMBL3330411

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COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330411
Phase Preclinical
Structure Type MOL
InChI Key WRLHYUXLWUWBTK-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

536.7
MW (Da)
4.60
ALogP
9
HBA
4
HBD
132.5
PSA (Ų)
0.26
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 C27H32N6O4S
MW 536.66
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.28

Activity Summary

IC50 11 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-468
CHEMBL614335
 IC50 6.72 6.72 190.0 1
CAL-51
CHEMBL1075411
 IC50 6.64 6.64 230.0 1
BT-20
CHEMBL613870
 IC50 6.46 6.46 350.0 1
CAMA-1
CHEMBL1075416
 IC50 6.44 6.44 360.0 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 6.43 6.26 370.0 2
MCF7
CHEMBL387
 IC50 6.36 6.36 440.0 1
HCC1937
CHEMBL1075458
 IC50 6.14 6.14 730.0 1
BT-549
CHEMBL614072
 IC50 6.09 6.09 810.0 1
MDA-MB-453
CHEMBL614334
 IC50 6.09 6.09 820.0 1
MDA-MB-436
CHEMBL4296465
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-468 IC50 = 190.0 nM 6.72 Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... 28259529
CAL-51 IC50 = 230.0 nM 6.64 Antiproliferative activity against human CAL51 cells assessed as reduction in ce... 28259529
BT-20 IC50 = 350.0 nM 6.46 Antiproliferative activity against human BT20 cells assessed as reduction in cel... 28259529
CAMA-1 IC50 = 360.0 nM 6.44 Antiproliferative activity against human CAMA1 cells assessed as reduction in ce... 28259529
Dual specificity protein kinase TTK IC50 = 370.0 nM 6.43 Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins... 25043312
MCF7 IC50 = 440.0 nM 6.36 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 28259529
HCC1937 IC50 = 730.0 nM 6.14 Antiproliferative activity against human HCC1937 cells assessed as reduction in ... 28259529
BT-549 IC50 = 810.0 nM 6.09 Antiproliferative activity against human BT549 cells assessed as reduction in ce... 28259529
MDA-MB-453 IC50 = 820.0 nM 6.09 Antiproliferative activity against human MDA-MB-453 cells assessed as reduction ... 28259529
Dual specificity protein kinase TTK IC50 = 809.0 nM 6.09 Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using... 28259529
MDA-MB-436 IC50 = 900.0 nM 6.05 Antiproliferative activity against human MDA-MB-436 cells assessed as reduction ... 28259529

Literature References

PubMed DOI Target Context # Activities
28259529 10.1016/j.bmc.2017.02.030 Dual specificity protein kinase TTK 7
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-231 1
28259529 10.1016/j.bmc.2017.02.030 BT-474 1
28259529 10.1016/j.bmc.2017.02.030 MCF7 1
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-453 1
28259529 10.1016/j.bmc.2017.02.030 T47D 1
28259529 10.1016/j.bmc.2017.02.030 AU565 1
28259529 10.1016/j.bmc.2017.02.030 SK-BR-3 1
28259529 10.1016/j.bmc.2017.02.030 CAMA-1 1
25043312 10.1016/j.bmc.2014.06.027 Dual specificity protein kinase TTK 1
28259529 10.1016/j.bmc.2017.02.030 Hs-578T 1
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-468 1
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-436 1
28259529 10.1016/j.bmc.2017.02.030 BT-549 1
28259529 10.1016/j.bmc.2017.02.030 BT-20 1
28259529 10.1016/j.bmc.2017.02.030 HCC1937 1
28259529 10.1016/j.bmc.2017.02.030 CAL-51 1

Data from ChEMBL 36 via Core Engine