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Compound Detail

CHEMBL1802577

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COc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802577
Phase Preclinical
Structure Type MOL
InChI Key FFVBSGZLAAZZRJ-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
1.99
ALogP
5
HBA
1
HBD
84.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O5S
MW 348.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.19

Activity Summary

IC50 16 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 7.01 7.01 98.0 1
HT-29
CHEMBL384
 IC50 6.89 6.89 130.0 1
MCF7
CHEMBL387
 IC50 6.8 6.8 160.0 1
CHO-TAX 5-6
CHEMBL614559
 IC50 6.7 6.7 200.0 1
K562
CHEMBL385
 IC50 6.62 6.62 240.0 1
CHO
CHEMBL613853
 IC50 6.62 6.62 240.0 1
HT-1080
CHEMBL614580
 IC50 6.62 6.62 240.0 1
CCRF-CEM
CHEMBL382
 IC50 6.6 6.6 250.0 1
L1210
CHEMBL386
 IC50 6.6 6.6 250.0 1
CHO-VV 3-2
CHEMBL614560
 IC50 6.6 6.6 250.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.58 6.4567 260.0 3
SK-OV-3
CHEMBL614925
 IC50 6.5 6.5 320.0 1
DU-145
CHEMBL613508
 IC50 6.19 6.19 650.0 1
MDA-MB-231
CHEMBL400
 IC50 6.12 6.12 760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 98.0 nM 7.01 Antiproliferative activity against human M21 cells after 48 hrs by sulforhodamin... 21604746
HT-29 IC50 = 130.0 nM 6.89 Antiproliferative activity against human HT-29 cells after 48 hrs by sulforhodam... 21604746
MCF7 IC50 = 160.0 nM 6.8 Antiproliferative activity against human MCF7 cells after 48 hrs by sulforhodami... 21604746
CHO-TAX 5-6 IC50 = 200.0 nM 6.7 Antiproliferative activity against paclitaxel-resistant CHO-TAX 5-6 cells after ... 21604746
CHO IC50 = 240.0 nM 6.62 Antiproliferative activity against CHO cells after 48 hrs by sulforhodamine B as... 21604746
K562 IC50 = 240.0 nM 6.62 Antiproliferative activity against human K562 cells after 48 hrs by sulforhodami... 21604746
HT-1080 IC50 = 240.0 nM 6.62 Antiproliferative activity against human HT1080 cells after 48 hrs by sulforhoda... 21604746
L1210 IC50 = 250.0 nM 6.6 Antiproliferative activity against mouse L1210 cells after 48 hrs by sulforhodam... 21604746
CCRF-CEM IC50 = 250.0 nM 6.6 Antiproliferative activity against human CEM cells after 48 hrs by sulforhodamin... 21604746
CHO-VV 3-2 IC50 = 250.0 nM 6.6 Antiproliferative activity against paclitaxel-resistant CHO-VV 3-2 cells after 4... 21604746
NON-PROTEIN TARGET IC50 = 260.0 nM 6.58 Antiproliferative activity against mouse P388D1 cells after 48 hrs by sulforhoda... 21604746
SK-OV-3 IC50 = 320.0 nM 6.5 Antiproliferative activity against human SKOV3 cells after 48 hrs by sulforhodam... 21604746
NON-PROTEIN TARGET IC50 = 320.0 nM 6.5 Antiproliferative activity against multidrug-resistant human CEM/VLB cells after... 21604746
NON-PROTEIN TARGET IC50 = 510.0 nM 6.29 Antiproliferative activity against mouse B16F0 cells after 48 hrs by sulforhodam... 21604746
DU-145 IC50 = 650.0 nM 6.19 Antiproliferative activity against human DU145 cells after 48 hrs by sulforhodam... 21604746
MDA-MB-231 IC50 = 760.0 nM 6.12 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by sulfor... 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