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Compound Detail

CHEMBL1802500

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CCOc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802500
Phase Preclinical
Structure Type MOL
InChI Key OGXNSYSFNYGCKC-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
2.38
ALogP
5
HBA
1
HBD
84.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2O5S
MW 362.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.48

Activity Summary

IC50 16 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 7.92 7.92 12.0 1
CHO-TAX 5-6
CHEMBL614559
 IC50 7.92 7.92 12.0 1
HT-29
CHEMBL384
 IC50 7.75 7.75 18.0 1
K562
CHEMBL385
 IC50 7.75 7.75 18.0 1
L1210
CHEMBL386
 IC50 7.72 7.72 19.0 1
MCF7
CHEMBL387
 IC50 7.72 7.72 19.0 1
CCRF-CEM
CHEMBL382
 IC50 7.7 7.7 20.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.7 7.4633 20.0 3
CHO
CHEMBL613853
 IC50 7.5 7.5 32.0 1
HT-1080
CHEMBL614580
 IC50 7.47 7.47 34.0 1
CHO-VV 3-2
CHEMBL614560
 IC50 7.41 7.41 39.0 1
SK-OV-3
CHEMBL614925
 IC50 7.38 7.38 42.0 1
MDA-MB-231
CHEMBL400
 IC50 7.26 7.26 55.0 1
DU-145
CHEMBL613508
 IC50 7.14 7.14 72.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 12.0 nM 7.92 Antiproliferative activity against human M21 cells after 48 hrs by sulforhodamin... 21604746
CHO-TAX 5-6 IC50 = 12.0 nM 7.92 Antiproliferative activity against paclitaxel-resistant CHO-TAX 5-6 cells after ... 21604746
HT-29 IC50 = 18.0 nM 7.75 Antiproliferative activity against human HT-29 cells after 48 hrs by sulforhodam... 21604746
K562 IC50 = 18.0 nM 7.75 Antiproliferative activity against human K562 cells after 48 hrs by sulforhodami... 21604746
MCF7 IC50 = 19.0 nM 7.72 Antiproliferative activity against human MCF7 cells after 48 hrs by sulforhodami... 21604746
L1210 IC50 = 19.0 nM 7.72 Antiproliferative activity against mouse L1210 cells after 48 hrs by sulforhodam... 21604746
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Antiproliferative activity against mouse P388D1 cells after 48 hrs by sulforhoda... 21604746
CCRF-CEM IC50 = 20.0 nM 7.7 Antiproliferative activity against human CEM cells after 48 hrs by sulforhodamin... 21604746
CHO IC50 = 32.0 nM 7.5 Antiproliferative activity against CHO cells after 48 hrs by sulforhodamine B as... 21604746
NON-PROTEIN TARGET IC50 = 32.0 nM 7.5 Antiproliferative activity against multidrug-resistant human CEM/VLB cells after... 21604746
HT-1080 IC50 = 34.0 nM 7.47 Antiproliferative activity against human HT1080 cells after 48 hrs by sulforhoda... 21604746
CHO-VV 3-2 IC50 = 39.0 nM 7.41 Antiproliferative activity against paclitaxel-resistant CHO-VV 3-2 cells after 4... 21604746
SK-OV-3 IC50 = 42.0 nM 7.38 Antiproliferative activity against human SKOV3 cells after 48 hrs by sulforhodam... 21604746
MDA-MB-231 IC50 = 55.0 nM 7.26 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by sulfor... 21604746
NON-PROTEIN TARGET IC50 = 65.0 nM 7.19 Antiproliferative activity against mouse B16F0 cells after 48 hrs by sulforhodam... 21604746
DU-145 IC50 = 72.0 nM 7.14 Antiproliferative activity against human DU145 cells after 48 hrs by sulforhodam... 21604746

Literature References

PubMed DOI Target Context # Activities
21604746 10.1021/jm200488a M21 5
21604746 10.1021/jm200488a NON-PROTEIN TARGET 3
21604746 10.1021/jm200488a CHO-VV 3-2 2
21604746 10.1021/jm200488a CHO-TAX 5-6 2
21604746 10.1021/jm200488a HT-1080 2
21604746 10.1021/jm200488a ADMET 1
21604746 10.1021/jm200488a HT-29 1
21604746 10.1021/jm200488a CEM-VLB 1
21604746 10.1021/jm200488a CCRF-CEM 1
21604746 10.1021/jm200488a SK-OV-3 1
21604746 10.1021/jm200488a MDA-MB-231 1
21604746 10.1021/jm200488a DU-145 1
21604746 10.1021/jm200488a L1210 1
21604746 10.1021/jm200488a K562 1
21604746 10.1021/jm200488a CHO 1
21604746 10.1021/jm200488a Unchecked 1
21604746 10.1021/jm200488a MCF7 1

Data from ChEMBL 36 via Core Engine