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Compound Detail

CHEMBL1802565

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O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802565
Phase Preclinical
Structure Type MOL
InChI Key XRNABARUVISUPW-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

336.3
MW (Da)
2.12
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13FN2O4S
MW 336.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.61

Activity Summary

IC50 16 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO-TAX 5-6
CHEMBL614559
 IC50 7.07 7.07 86.0 1
M21
CHEMBL614117
 IC50 7.05 7.05 89.0 1
HT-29
CHEMBL384
 IC50 6.92 6.92 120.0 1
L1210
CHEMBL386
 IC50 6.85 6.85 140.0 1
MCF7
CHEMBL387
 IC50 6.77 6.77 170.0 1
K562
CHEMBL385
 IC50 6.75 6.75 180.0 1
HT-1080
CHEMBL614580
 IC50 6.72 6.72 190.0 1
CCRF-CEM
CHEMBL382
 IC50 6.7 6.7 200.0 1
SK-OV-3
CHEMBL614925
 IC50 6.68 6.68 210.0 1
CHO
CHEMBL613853
 IC50 6.64 6.64 230.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.62 6.5967 240.0 3
CHO-VV 3-2
CHEMBL614560
 IC50 6.58 6.58 260.0 1
MDA-MB-231
CHEMBL400
 IC50 6.44 6.44 360.0 1
DU-145
CHEMBL613508
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO-TAX 5-6 IC50 = 86.0 nM 7.07 Antiproliferative activity against paclitaxel-resistant CHO-TAX 5-6 cells after ... 21604746
M21 IC50 = 89.0 nM 7.05 Antiproliferative activity against human M21 cells after 48 hrs by sulforhodamin... 21604746
HT-29 IC50 = 120.0 nM 6.92 Antiproliferative activity against human HT-29 cells after 48 hrs by sulforhodam... 21604746
L1210 IC50 = 140.0 nM 6.85 Antiproliferative activity against mouse L1210 cells after 48 hrs by sulforhodam... 21604746
MCF7 IC50 = 170.0 nM 6.77 Antiproliferative activity against human MCF7 cells after 48 hrs by sulforhodami... 21604746
K562 IC50 = 180.0 nM 6.75 Antiproliferative activity against human K562 cells after 48 hrs by sulforhodami... 21604746
HT-1080 IC50 = 190.0 nM 6.72 Antiproliferative activity against human HT1080 cells after 48 hrs by sulforhoda... 21604746
CCRF-CEM IC50 = 200.0 nM 6.7 Antiproliferative activity against human CEM cells after 48 hrs by sulforhodamin... 21604746
SK-OV-3 IC50 = 210.0 nM 6.68 Antiproliferative activity against human SKOV3 cells after 48 hrs by sulforhodam... 21604746
CHO IC50 = 230.0 nM 6.64 Antiproliferative activity against CHO cells after 48 hrs by sulforhodamine B as... 21604746
NON-PROTEIN TARGET IC50 = 240.0 nM 6.62 Antiproliferative activity against mouse P388D1 cells after 48 hrs by sulforhoda... 21604746
NON-PROTEIN TARGET IC50 = 250.0 nM 6.6 Antiproliferative activity against mouse B16F0 cells after 48 hrs by sulforhodam... 21604746
CHO-VV 3-2 IC50 = 260.0 nM 6.58 Antiproliferative activity against paclitaxel-resistant CHO-VV 3-2 cells after 4... 21604746
NON-PROTEIN TARGET IC50 = 270.0 nM 6.57 Antiproliferative activity against multidrug-resistant human CEM/VLB cells after... 21604746
MDA-MB-231 IC50 = 360.0 nM 6.44 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by sulfor... 21604746
DU-145 IC50 = 550.0 nM 6.26 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