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Compound Detail

CHEMBL5432925

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O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5432925
Phase Preclinical
Structure Type MOL
InChI Key LLXLLGJJXOHBLG-UHFFFAOYSA-N
63
Targets
63
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
4.75
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24FNO4S
MW 429.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.17

Activity Summary

IC50 63 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.7 6.7 200.0 1
A498
CHEMBL614516
 IC50 6.55 6.55 280.0 1
Carbonic anhydrase 9
CHEMBL3594
 IC50 6.48 6.48 330.0 1
SW-620
CHEMBL612262
 IC50 6.39 6.39 410.0 1
HCT-15
CHEMBL612263
 IC50 6.38 6.38 420.0 1
PC-3
CHEMBL390
 IC50 6.31 6.31 490.0 1
COLO 205
CHEMBL614561
 IC50 6.24 6.24 580.0 1
K562
CHEMBL385
 IC50 6.24 6.24 580.0 1
MCF7
CHEMBL387
 IC50 6.23 6.23 590.0 1
HCT-116
CHEMBL394
 IC50 6.2 6.2 630.0 1
Carbonic anhydrase 12
CHEMBL3242
 IC50 6.17 6.17 680.0 1
KM12
CHEMBL614709
 IC50 6.14 6.14 720.0 1
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3
CHEMBL5580
 IC50 6.13 6.13 740.0 1
SF-539
CHEMBL614860
 IC50 6.12 6.12 760.0 1
T47D
CHEMBL614361
 IC50 6.08 6.08 830.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 6.03 6.03 940.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.0 6.0 1010.0 1
Autotaxin
CHEMBL3691
 IC50 5.97 5.97 1070.0 1
HOP-92
CHEMBL613889
 IC50 5.97 5.97 1060.0 1
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
CHEMBL5925
 IC50 5.95 5.95 1130.0 1
OVCAR-4
CHEMBL614051
 IC50 5.79 5.79 1610.0 1
SF-295
CHEMBL614908
 IC50 5.74 5.74 1810.0 1
MDA-MB-231
CHEMBL400
 IC50 5.73 5.73 1870.0 1
SNB-75
CHEMBL614451
 IC50 5.71 5.71 1970.0 1
RPMI-8226
CHEMBL614882
 IC50 5.67 5.67 2150.0 1
Hs-578T
CHEMBL614645
 IC50 5.64 5.64 2290.0 1
A549
CHEMBL392
 IC50 5.64 5.64 2300.0 1
NCI-H460
CHEMBL396
 IC50 5.64 5.64 2300.0 1
HL-60(TB)
CHEMBL4296429
 IC50 5.57 5.57 2680.0 1
UACC-62
CHEMBL614610
 IC50 5.5 5.5 3140.0 1
UACC-257
CHEMBL612796
 IC50 5.47 5.47 3400.0 1
NCI-H522
CHEMBL614387
 IC50 5.47 5.47 3390.0 1
UO-31
CHEMBL614388
 IC50 5.46 5.46 3430.0 1
SK-MEL-5
CHEMBL614922
 IC50 5.44 5.44 3610.0 1
SR
CHEMBL614300
 IC50 5.44 5.44 3600.0 1
CCRF-CEM
CHEMBL382
 IC50 5.43 5.43 3730.0 1
Malme-3M
CHEMBL614021
 IC50 5.39 5.39 4070.0 1
BT-549
CHEMBL614072
 IC50 5.37 5.37 4280.0 1
RXF 393
CHEMBL614886
 IC50 5.32 5.32 4760.0 1
MOLT-4
CHEMBL614177
 IC50 5.3 5.3 5050.0 1
786-0
CHEMBL613102
 IC50 5.29 5.29 5080.0 1
NCI-H322M
CHEMBL614803
 IC50 5.26 5.26 5550.0 1
M14
CHEMBL614317
 IC50 5.22 5.22 6020.0 1
OVCAR-3
CHEMBL614213
 IC50 5.22 5.22 6050.0 1
LOX IMVI
CHEMBL614096
 IC50 5.12 5.12 7570.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.11 5.11 7800.0 1
NCI-H23
CHEMBL614997
 IC50 5.11 5.11 7710.0 1
SK-OV-3
CHEMBL614925
 IC50 5.11 5.11 7830.0 1
HCC 2998
CHEMBL613855
 IC50 5.1 5.1 7950.0 1
IGROV-1
CHEMBL613984
 IC50 4.98 4.98 10400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 200.0 nM 6.7 Cytotoxicity against human HT-29 cells assessed as cell growth inhibition 36470105
A498 IC50 = 280.0 nM 6.55 Cytotoxicity against human A498 cells assessed as cell growth inhibition 36470105
Carbonic anhydrase 9 IC50 = 330.0 nM 6.48 Inhibition of Carbonic anhydrase 9 (unknown origin) using p-nitrophenyl acetate ... 36470105
SW-620 IC50 = 410.0 nM 6.39 Cytotoxicity against human SW620 cells assessed as cell growth inhibition 36470105
HCT-15 IC50 = 420.0 nM 6.38 Cytotoxicity against human HCT-15 cells assessed as cell growth inhibition 36470105
PC-3 IC50 = 490.0 nM 6.31 Cytotoxicity against human PC-3 cells assessed as cell growth inhibition 36470105
K562 IC50 = 580.0 nM 6.24 Cytotoxicity against human K562 cells assessed as cell growth inhibition 36470105
COLO 205 IC50 = 580.0 nM 6.24 Cytotoxicity against human COLO 205 cells assessed as cell growth inhibition 36470105
MCF7 IC50 = 590.0 nM 6.23 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition 36470105
HCT-116 IC50 = 630.0 nM 6.2 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition 36470105
Carbonic anhydrase 12 IC50 = 680.0 nM 6.17 Inhibition of Carbonic anhydrase 12 (unknown origin) using p-nitrophenyl acetate... 36470105
KM12 IC50 = 720.0 nM 6.14 Cytotoxicity against human KM12 cells assessed as cell growth inhibition 36470105
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 IC50 = 740.0 nM 6.13 Inhibition of human NPP3 expressed in COS-7 cells using pNP-TMP as substrate pre... 36470105
SF-539 IC50 = 760.0 nM 6.12 Cytotoxicity against human SF-539 cells assessed as cell growth inhibition 36470105
T47D IC50 = 830.0 nM 6.08 Cytotoxicity against human T47D cells assessed as cell growth inhibition 36470105
NCI/ADR-RES IC50 = 940.0 nM 6.03 Cytotoxicity against human NCI/ADR-RES cells assessed as cell growth inhibition 36470105
MDA-MB-468 IC50 = 1010.0 nM 6.0 Cytotoxicity against human MDA-MB-468 cells assessed as cell growth inhibition 36470105
Autotaxin IC50 = 1070.0 nM 5.97 Inhibition of human NPP2 expressed in COS-7 cells using pNP-TMP as substrate pre... 36470105
HOP-92 IC50 = 1060.0 nM 5.97 Cytotoxicity against human HOP-92 cells assessed as cell growth inhibition 36470105
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 IC50 = 1130.0 nM 5.95 Inhibition of human NPP1 expressed in COS-7 cells using pNP-TMP as substrate pre... 36470105

Literature References

PubMed DOI Target Context # Activities
36470105 10.1016/j.ejmech.2022.114958 K562 5
36470105 10.1016/j.ejmech.2022.114958 Unchecked 4
36470105 10.1016/j.ejmech.2022.114958 HT-29 3
36470105 10.1016/j.ejmech.2022.114958 HOP-62 1
36470105 10.1016/j.ejmech.2022.114958 Carbonic anhydrase 12 1
36470105 10.1016/j.ejmech.2022.114958 HCC 2998 1
36470105 10.1016/j.ejmech.2022.114958 COLO 205 1
36470105 10.1016/j.ejmech.2022.114958 NCI-H522 1
36470105 10.1016/j.ejmech.2022.114958 NCI-H460 1
36470105 10.1016/j.ejmech.2022.114958 NCI-H322M 1
36470105 10.1016/j.ejmech.2022.114958 NCI-H23 1
36470105 10.1016/j.ejmech.2022.114958 NCI-H226 1
36470105 10.1016/j.ejmech.2022.114958 HOP-92 1
36470105 10.1016/j.ejmech.2022.114958 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 1
36470105 10.1016/j.ejmech.2022.114958 A549 1
36470105 10.1016/j.ejmech.2022.114958 SR 1
36470105 10.1016/j.ejmech.2022.114958 RPMI-8226 1
36470105 10.1016/j.ejmech.2022.114958 MOLT-4 1
36470105 10.1016/j.ejmech.2022.114958 HL-60(TB) 1
36470105 10.1016/j.ejmech.2022.114958 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine