lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)ccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: WWGGVYTUKPJKPA-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 430.51, ALogP 3.72, HBA 7, HBD 2, PSA 86, QED 0.36
Compound (SMILES): Cc1c(O)cccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: YXXDOBSOHMKPEJ-RMKNXTFCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 430.51, ALogP 3.72, HBA 7, HBD 2, PSA 86, QED 0.45
Compound (SMILES): Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: YMSXHRWUGLAAKL-JXMROGBWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 432.5, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): CN(C)C/C=C/C(=O)N(C)c1cc2c(cc1F)nc(Nc1ccccc1Cl)c1cncn12
InChIKey: SJNDZCBRJXLVCY-RMKNXTFCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 452.92, ALogP 4.5, HBA 6, HBD 1, PSA 65.77, QED 0.44
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: XBNKECOROHQBKB-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 450.49, ALogP 4.29, HBA 6, HBD 1, PSA 65.77, QED 0.44
Compound (SMILES): Cc1cc(F)ccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: VARVBFMNNSRGKM-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 450.49, ALogP 4.29, HBA 6, HBD 1, PSA 65.77, QED 0.44
Compound (SMILES): Cc1ccccc1Nc1nc2cc(Cl)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: WVAQFKROUNVMEH-JXMROGBWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 448.96, ALogP 4.67, HBA 6, HBD 1, PSA 65.77, QED 0.43
Compound (SMILES): CN(C)C/C=C/C(=O)N(C)c1cc2c(cc1Cl)nc(Nc1ccccc1Cl)c1cncn12
InChIKey: HRJPTWUONYCYAL-RMKNXTFCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 5.03 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.38, ALogP 5.01, HBA 6, HBD 1, PSA 65.77, QED 0.4
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2cc(Cl)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: HTKJLSGFOXVZRI-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.95, ALogP 4.81, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): Cc1cc(F)ccc1Nc1nc2cc(Cl)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: GLBGMHPREWSBEO-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 466.95, ALogP 4.81, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): Cc1ccccc1Oc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: IBIHVLRGFHTDIY-JXMROGBWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 433.49, ALogP 4.2, HBA 6, HBD 0, PSA 62.97, QED 0.43
Compound (SMILES): Cc1ccc(F)cc1Oc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: DJMQRVPSTSYKKK-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.48, ALogP 4.34, HBA 6, HBD 0, PSA 62.97, QED 0.41
Compound (SMILES): Cc1cc(F)ccc1Oc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: BCNZJUNOTQKDQA-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 451.48, ALogP 4.34, HBA 6, HBD 0, PSA 62.97, QED 0.41
Compound (SMILES): Cc1cc(F)ccc1Oc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: VKDAIIWEJXICLA-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 6.58 nM (pChEMBL 8.180000305175781)
Descriptors: MW 433.49, ALogP 4.2, HBA 6, HBD 0, PSA 62.97, QED 0.43
Compound (SMILES): Cc1ccccc1Sc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: QZEKMXLWXCWZKO-JXMROGBWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.57, ALogP 4.42, HBA 6, HBD 0, PSA 53.74, QED 0.42
Compound (SMILES): CNc1ccc2nc(Nc3cc(F)ccc3C)c3cncn3c2c1
InChIKey: LRHOWQSLEKDTCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 321.36, ALogP 4.12, HBA 5, HBD 2, PSA 54.25, QED 0.6
Compound (SMILES): CNc1ccc2nc(Oc3ccc(F)cc3C)c3cncn3c2c1
InChIKey: JSHRYKUORSOSTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 322.34, ALogP 4.16, HBA 5, HBD 1, PSA 51.45, QED 0.62
Compound (SMILES): CNc1cc2c(cc1F)nc(Nc1ccccc1C)c1cncn12
InChIKey: IBPATAZNVCJILR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.36, ALogP 4.12, HBA 5, HBD 2, PSA 54.25, QED 0.6
Compound (SMILES): CNc1cc2c(cc1F)nc(Oc1ccccc1C)c1cncn12
InChIKey: NRXDTXPNUZKPNI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 322.34, ALogP 4.16, HBA 5, HBD 1, PSA 51.45, QED 0.62
Compound (SMILES): Cc1ccc(-c2cc3c(N)c4c(nc3o2)CCCCC4)cc1.Cl
InChIKey: HSTCPKNVVYANLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method in presence of bovine serum albumin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.38, ALogP 4.65, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): Nc1c2c(nc3oc(-c4ccc(Cl)cc4)cc13)CCCC2
InChIKey: RWPNPBZHXLMADD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.77, ALogP 4.61, HBA 3, HBD 1, PSA 52.05, QED 0.71
Compound (SMILES): Nc1c2c(nc3oc(-c4ccc(Cl)cc4)cc13)CCCCC2
InChIKey: UFUWYVATVCSJEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method in presence of bovine serum albumin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.8, ALogP 5, HBA 3, HBD 1, PSA 52.05, QED 0.64
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)oc2nc3c(c(N)c12)CCCC3
InChIKey: UOYVNQPKSGWCET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method in presence of bovine serum albumin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.78, ALogP 4.48, HBA 4, HBD 1, PSA 75.84, QED 0.72
Compound (SMILES): Nc1c2c(nc3c1cc(-c1ccc(Cl)cc1)n3-c1ccccc1)CCCC2
InChIKey: IXVKGSLDYZAHMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method in presence of bovine serum albumin
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 373.89, ALogP 5.81, HBA 3, HBD 1, PSA 43.84, QED 0.48
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cccnc1
InChIKey: GNPDPVRNDGWPFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.29, ALogP 1.2, HBA 4, HBD 1, PSA 76.13, QED 0.9
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIKey: VZVYQSHBWJSSJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.28, ALogP 1.34, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
InChIKey: QABDXILHNKXIRZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.74, ALogP 1.85, HBA 4, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Br)cc1)c1cccnc1
InChIKey: PIJWTGYZAHWUSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 341.19, ALogP 1.96, HBA 4, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cccnc2)cc1
InChIKey: WCMNIGILCBJFMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.32, ALogP 1.51, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cncc(C(=O)NS(=O)(=O)c2ccccc2)c1
InChIKey: SGWVWSAHSLDLIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 445.48, ALogP 1.32, HBA 7, HBD 2, PSA 139.37, QED 0.58
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)c1cncc(C(=O)NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: FSNGJQINSSIKCT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.46, ALogP 1.6, HBA 7, HBD 2, PSA 139.37, QED 0.55
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cncc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: VUBPQQGAVFBONT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 514.37, ALogP 2.63, HBA 7, HBD 2, PSA 139.37, QED 0.52
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Br)cc1)c1cncc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: WWELQAHDMBIJQD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 603.27, ALogP 2.84, HBA 7, HBD 2, PSA 139.37, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cncc(C(=O)NS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIKey: MZLSZDVGCWNHOG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.53, ALogP 1.94, HBA 7, HBD 2, PSA 139.37, QED 0.56
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)c1ccncc1
InChIKey: FZCHAKCBHFTEOS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.28, ALogP 1.34, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccncc1
InChIKey: HJOZSCMVCHEQAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 296.74, ALogP 1.85, HBA 4, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccncc1
InChIKey: PRMUECSVPWFKTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 341.19, ALogP 1.96, HBA 4, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2ccncc2)cc1
InChIKey: ADPANZQEARRXOV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.32, ALogP 1.51, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1ccccn1
InChIKey: VFQFVVMOWYYJAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.29, ALogP 1.2, HBA 4, HBD 1, PSA 76.13, QED 0.9
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)c1ccccn1
InChIKey: YRWKQWGTCAXBFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 280.28, ALogP 1.34, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1
InChIKey: HTGJPRXIOZGYBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.74, ALogP 1.85, HBA 4, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccccn1
InChIKey: GMCJLNWZNPIWJU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.19, ALogP 1.96, HBA 4, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2ccccn2)cc1
InChIKey: AYRBSPDGGWQHTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.32, ALogP 1.51, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cccc(C(=O)NS(=O)(=O)c2ccccc2)n1
InChIKey: IASRLWJBTIOCKI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.48, ALogP 1.32, HBA 7, HBD 2, PSA 139.37, QED 0.58
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)c1cccc(C(=O)NS(=O)(=O)c2ccc(F)cc2)n1
InChIKey: LEHUSUMDRPMKOB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 481.46, ALogP 1.6, HBA 7, HBD 2, PSA 139.37, QED 0.55
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: XPNFVSVIBZOUIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 514.37, ALogP 2.63, HBA 7, HBD 2, PSA 139.37, QED 0.52
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Br)cc1)c1cccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)n1
InChIKey: LMUWOKDQRWCEQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 603.27, ALogP 2.84, HBA 7, HBD 2, PSA 139.37, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cccc(C(=O)NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: BBYSLDLSLKRDFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.53, ALogP 1.94, HBA 7, HBD 2, PSA 139.37, QED 0.56
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: GFDDVTZJRDWAAV-GHXNOFRVSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 332.36, ALogP 3.34, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc2ccccc2o1
InChIKey: MCIXPJLOMAXCER-POHAHGRESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 261.33, ALogP 2.92, HBA 4, HBD 1, PSA 42.24, QED 0.63
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c[nH]c2ccccc12
InChIKey: UMXFNUYGOMFSCY-YHYXMXQVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 260.34, ALogP 2.66, HBA 3, HBD 2, PSA 44.89, QED 0.61
Compound (SMILES): CC(C)(C)CC(C)(C)n1nnnc1CNC(c1ccccc1)c1ccccc1
InChIKey: MFFWJHWANNANGS-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 377.54, ALogP 4.72, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): c1ccc(C(NCc2nnnn2C2CCCCC2)c2ccccc2)cc1
InChIKey: YFPLWHJKBYBQCC-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 347.47, ALogP 4.06, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): c1ccc(Cn2nnnc2CNC(c2ccccc2)c2ccccc2)cc1
InChIKey: FFDSIYYHOIPKTL-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 355.45, ALogP 3.6, HBA 5, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): c1ccc(C(CNCc2nnnn2C2CCCCC2)c2ccccc2)cc1
InChIKey: UMPFRWYVFFKJMQ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 361.49, ALogP 4.1, HBA 5, HBD 1, PSA 55.63, QED 0.69
Compound (SMILES): c1ccc(Cn2nnnc2CNCC(c2ccccc2)c2ccccc2)cc1
InChIKey: GHGXIVADTDLKHM-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 369.47, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): CC(C)(C)CC(C)(C)n1nnnc1CNCCC(c1ccccc1)c1ccccc1
InChIKey: OYHVERGBHUEVCO-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 405.59, ALogP 5.16, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): c1ccc(C(CCNCc2nnnn2C2CCCCC2)c2ccccc2)cc1
InChIKey: SMAJWXNTHUEWIG-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 375.52, ALogP 4.49, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): CC(C)(C)CC(C)(C)n1nnnc1CNCCCC(c1ccccc1)c1ccccc1
InChIKey: UEEDZEIQLUWLLM-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 419.62, ALogP 5.55, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): c1ccc(C(CCCNCc2nnnn2C2CCCCC2)c2ccccc2)cc1
InChIKey: JENBRVXGKFPMSM-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 389.55, ALogP 4.88, HBA 5, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): c1ccc(Cn2nnnc2CNCCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: QPBUUMAIPFATEO-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 397.53, ALogP 4.42, HBA 5, HBD 1, PSA 55.63, QED 0.4
Compound (SMILES): CC(C)(C)CC(C)(C)n1nnnc1CNCC=C(c1ccccc1)c1ccccc1
InChIKey: BWHBRECZDCGSBL-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 403.57, ALogP 5.07, HBA 5, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): C(CNCc1nnnn1C1CCCCC1)=C(c1ccccc1)c1ccccc1
InChIKey: LLRBBEMPODQJJC-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 373.5, ALogP 4.4, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): C(CNCc1nnnn1Cc1ccccc1)=C(c1ccccc1)c1ccccc1
InChIKey: XJCINLQQKJQYFL-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 381.48, ALogP 3.94, HBA 5, HBD 1, PSA 55.63, QED 0.47
Compound (SMILES): CC(C)(C)CC(C)(C)n1nnnc1CNCCC=C(c1ccccc1)c1ccccc1
InChIKey: HBXMLMZHOSOPET-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 417.6, ALogP 5.46, HBA 5, HBD 1, PSA 55.63, QED 0.47
Compound (SMILES): C(CCNCc1nnnn1C1CCCCC1)=C(c1ccccc1)c1ccccc1
InChIKey: VRALBENJIBDBBX-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 387.53, ALogP 4.79, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): C1CC(c2nnn[nH]2)CCN1
InChIKey: FNVMYJMQMQSCHW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasminogen/fibrinogen interaction in pooled citreated human platelet-poor plasma assessed as inhibition of lysis of CaCl2/t-PA-induced clot by microtiter plate analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 153.19, ALogP -0.33, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): [N-]=[N+]=NCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MYVUEODOVVIFLC-IHZBLBIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTAP-NDP-alpha-MSH-NH2 from MC4 receptor expressed in human HEK293 cells after 1 hr by time resolved fluorescence method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 782.91, ALogP 1.48, HBA 8, HBD 10, PSA 314.62, QED 0.01
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCN=[N+]=[N-])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DZZOGWDZOKEVMN-DZUOILHNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of Eu-DTAP-CCK8-NH2 from CCK2 receptor expressed in human HEK293 cells after 1 hr by time resolved fluorescence method
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 735.87, ALogP 2.48, HBA 8, HBD 7, PSA 261.34, QED 0.03
Compound (SMILES): CCCCc1cn(CCCCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1
InChIKey: SNUSJXVHYIVGOS-DYLMPHRMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTAP-NDP-alpha-MSH-NH2 from MC4 receptor expressed in human HEK293 cells after 1 hr by time resolved fluorescence method
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 865.06, ALogP 1.8, HBA 10, HBD 10, PSA 296.57, QED 0.02
Compound (SMILES): CCCCc1cn(CCCCCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)nn1
InChIKey: JCSWMCKHOKTFAH-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of Eu-DTAP-CCK8-NH2 from CCK2 receptor expressed in human HEK293 cells after 1 hr by time resolved fluorescence method
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 818.01, ALogP 2.8, HBA 10, HBD 7, PSA 243.29, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(-c2ccccc2)cc1
InChIKey: WCBOSBJOUNJDBP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins measured after 15 mins by enzyme immunoassay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.52, ALogP 2.92, HBA 4, HBD 1, PSA 106.66, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)S(c1ccc(Br)cc1)=NS2(=O)=O
InChIKey: SWJLBOMPQPZHSM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as conversion of arachidonic acid to PGE2 preincubated for 15 mins measured after 5 mins by enzyme immunoassay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 455.76, ALogP 2.67, HBA 4, HBD 1, PSA 106.66, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: WAEOECSBQMIPIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as conversion of arachidonic acid to PGE2 preincubated for 15 mins measured after 5 mins by enzyme immunoassay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 420.33, ALogP 2.77, HBA 4, HBD 0, PSA 80.64, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: SIFBEIJCZLHUQX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins measured after 15 mins by enzyme immunoassay
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 356.27, ALogP 3.68, HBA 2, HBD 0, PSA 46.5, QED 0.78
Compound (SMILES): COC(=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: KIFVNEIUOPEMEX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins measured after 15 mins by enzyme immunoassay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 400.28, ALogP 3.16, HBA 4, HBD 0, PSA 72.8, QED 0.73
Compound (SMILES): NC(=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: NQTIZOAZSXDKCX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 385.26, ALogP 2.47, HBA 3, HBD 1, PSA 89.59, QED 0.86
Compound (SMILES): CCc1ccc(S2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: LMXUEHSXKXRDMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as conversion of arachidonic acid to PGE2 preincubated for 15 mins measured after 5 mins by enzyme immunoassay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 336.39, ALogP 3.08, HBA 4, HBD 0, PSA 89.64, QED 0.64
Compound (SMILES): CC(C)c1ccc(S2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: CTTVVMXBXWWNQS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as conversion of arachidonic acid to PGE2 preincubated for 15 mins measured after 5 mins by enzyme immunoassay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 350.42, ALogP 3.64, HBA 4, HBD 0, PSA 89.64, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(S2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: LMCHOJPQAZKODZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as conversion of arachidonic acid to PGE2 preincubated for 15 mins measured after 5 mins by enzyme immunoassay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 364.45, ALogP 3.81, HBA 4, HBD 0, PSA 89.64, QED 0.6
Compound (SMILES): COc1ccc(S2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: ZKWRDUJVZQZRNO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as conversion of arachidonic acid to PGE2 preincubated for 15 mins measured after 5 mins by enzyme immunoassay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 338.37, ALogP 2.53, HBA 5, HBD 0, PSA 98.87, QED 0.63
Compound (SMILES): COc1ccc(S2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1OC
InChIKey: IFYOUIZWPSBSGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins measured after 15 mins by enzyme immunoassay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 368.39, ALogP 2.53, HBA 6, HBD 0, PSA 108.1, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(-c2ccccc2)cc1
InChIKey: MRKWZKWCOFETNQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as conversion of arachidonic acid to PGE2 preincubated for 15 mins measured after 5 mins by enzyme immunoassay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.44, ALogP 4.18, HBA 4, HBD 0, PSA 89.64, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(C(F)(F)F)cc1
InChIKey: CQXXTFQXVYVGGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as conversion of arachidonic acid to PGE2 preincubated for 15 mins measured after 5 mins by enzyme immunoassay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.34, ALogP 3.54, HBA 4, HBD 0, PSA 89.64, QED 0.59
Compound (SMILES): COc1cc(OC)cc(OCCS2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIKey: TYGSEVQLSPVOEW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins measured after 15 mins by enzyme immunoassay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 412.45, ALogP 2.55, HBA 7, HBD 0, PSA 117.33, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: LOMYHMLOUAJTCV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins measured after 15 mins by enzyme immunoassay
Measurement: IC50 = 91100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 421.32, ALogP 2.02, HBA 4, HBD 1, PSA 106.66, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SOPGFYYBQCSBIK-FDISYFBBSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.2 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 1163.31
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GBVQMNKAEKZCID-FDISYFBBSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.2 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 1163.31
Compound (SMILES): COc1cc2c(cc1OC)-c1c(C)c3ccc(OC)c(OC)c3c[n+]1CC2
InChIKey: RFKQJTRWODZPHF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of KDM1A (unknown origin) by fluorescence based assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 366.44, ALogP 3.69, HBA 4, HBD 0, PSA 40.8, QED 0.66
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O
InChIKey: PGQZEUKITDGNDJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat pol beta using poly(dA)/oligo(dT)18 (A/T = 2/1) and dTTP as the DNA template-primer and nucleotide substrate after 60 mins
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 356.46, ALogP 5.45, HBA 4, HBD 0, PSA 60.44, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O
InChIKey: TUNHCPZKNYPWTH-KTKRTIGZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat pol beta using poly(dA)/oligo(dT)18 (A/T = 2/1) and dTTP as the DNA template-primer and nucleotide substrate after 60 mins
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 438.61, ALogP 7.56, HBA 4, HBD 0, PSA 60.44, QED 0.12
Compound (SMILES): Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: QUIIIYITNGOFEI-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49795
Assay: Inhibitory Assay: FCPIA Characterization of RGS Inhibitory Activity: CCG-50014 (FIG. 1) was originally identified as a potential inhibitor of RGS8 and RGS16 in a polyplex high throughput screen to identify inhibitors of the RGS-Gα interaction [4]. This activity was confirmed by analyzing the effect of CCG-50014 on several different RGS proteins with freshly reordered compound using multiplexed FCPIA. CCG-50014 fully inhibited several different RGS proteins including RGS4, 8, 16, and 19, but did not have activity on RGS7 or a mutated form of RGS4 that lacks cysteine residues.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 316.36, ALogP 2.56, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)O[C@H]([C@@H]1CCCN1C)CO2
InChIKey: AHIPDOPILOPNHM-FZMZJTMJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 233.31, ALogP 2.23, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: AHIPDOPILOPNHM-SMDDNHRTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 233.31, ALogP 2.23, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(CO)cc2O1
InChIKey: FXOLKQHGIOVLNM-FZMZJTMJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 249.31, ALogP 1.41, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(CO)cc2O1
InChIKey: FXOLKQHGIOVLNM-SMDDNHRTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 249.31, ALogP 1.41, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): CC(=O)c1ccc2c(c1)O[C@H]([C@@H]1CCCN1C)CO2
InChIKey: GHNBWHRBDYYMSA-WFASDCNBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 261.32, ALogP 2.12, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CC(=O)c1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: GHNBWHRBDYYMSA-SWLSCSKDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 261.32, ALogP 2.12, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(Br)cc2O1
InChIKey: VTNSNZFZETVJGZ-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 298.18, ALogP 2.68, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(Br)cc2O1
InChIKey: VTNSNZFZETVJGZ-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 298.18, ALogP 2.68, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(-c3ccccc3)cc2O1
InChIKey: HDBQBBNRLQCWIT-LPHOPBHVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 295.38, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(-c3ccccc3)cc2O1
InChIKey: HDBQBBNRLQCWIT-QFBILLFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 295.38, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at high sensitivity isoform human (alpha4)2(beta2)3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response at holding potential of -50 mV by two-electrode voltage clamp technique
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@@H]1[C@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-ZWNOBZJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-MFKMUULPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): Oc1ccc2c(c1)O[C@H]([C@@H]1CCCN1)CO2
InChIKey: DAEZAXIEKCUESJ-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 221.26, ALogP 1.28, HBA 4, HBD 2, PSA 50.72, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1)CO2
InChIKey: DAEZAXIEKCUESJ-JOYOIKCWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 221.26, ALogP 1.28, HBA 4, HBD 2, PSA 50.72, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)O[C@@H]([C@H]1CCCN1)CO2
InChIKey: DAEZAXIEKCUESJ-BXKDBHETSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 221.26, ALogP 1.28, HBA 4, HBD 2, PSA 50.72, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)O[C@H]([C@H]1CCCN1)CO2
InChIKey: DAEZAXIEKCUESJ-SKDRFNHKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 221.26, ALogP 1.28, HBA 4, HBD 2, PSA 50.72, QED 0.75