lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(F)cccc3c2=O)cc1
InChIKey: JHVZOVZWIJWSKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 351.38, ALogP 1.46, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3cc(F)ccc3c2=O)cc1
InChIKey: BLCZLXARXRTELN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 351.38, ALogP 1.46, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JVFCCRJSBNUDDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 233.29, ALogP 2, HBA 2, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): Cc1ccccc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: YPAQIAZVIPIPPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 247.32, ALogP 2.31, HBA 2, HBD 1, PSA 60.16, QED 0.88
Compound (SMILES): CC(C)c1ccccc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: IRABTZHXKCTBRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 275.37, ALogP 3.12, HBA 2, HBD 1, PSA 60.16, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3ccccc3c2)cc1
InChIKey: KOIRVGHETLIDBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 283.35, ALogP 3.15, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cccc(C=O)c2)cc1
InChIKey: JBAOMUKVIWMCLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 261.3, ALogP 1.81, HBA 3, HBD 1, PSA 77.23, QED 0.86
Compound (SMILES): COC(=O)c1cccc(-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: TUJHMQXKPBPYKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 291.33, ALogP 1.79, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): Nc1cccc(-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: BJLAHYUZLVYPAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 248.31, ALogP 1.58, HBA 3, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LPESBVCEXRGQGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 258.3, ALogP 1.87, HBA 3, HBD 1, PSA 83.95, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cn3cccn3)cc2)cc1
InChIKey: ISHVKZQPCLEIEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 313.38, ALogP 2.25, HBA 4, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): COc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: GUHMJKPMFNHUCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 323.37, ALogP 2.03, HBA 5, HBD 1, PSA 87.85, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3ccc(Br)cc3)cc2)cc1
InChIKey: WFCHDBICEJFHQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 388.29, ALogP 4.43, HBA 2, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: BBRAYSOSKRWLLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.47, ALogP 2.32, HBA 4, HBD 2, PSA 120.32, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cccc(-c3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: BZWJFXUXQSIAML-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 388.47, ALogP 2.32, HBA 4, HBD 2, PSA 120.32, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cccnc2)cc1
InChIKey: FGJNMMSBSNRDFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 234.28, ALogP 1.4, HBA 3, HBD 1, PSA 73.05, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc3ccccc3c2)cc1
InChIKey: HGZKFXIUXSUJHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 284.34, ALogP 2.55, HBA 3, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIKey: NPDJZKBPXMHAGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 272.33, ALogP 2.48, HBA 2, HBD 2, PSA 75.95, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: LXRKXXNMJMUGLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 277.3, ALogP 1.73, HBA 4, HBD 1, PSA 78.62, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1
InChIKey: CDICELDQWHDLPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 412.49, ALogP 3.19, HBA 5, HBD 1, PSA 99.23, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3n2S(=O)(=O)c2ccccc2)cc1
InChIKey: DJUZPQGODHKWNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 412.49, ALogP 3.19, HBA 5, HBD 1, PSA 99.23, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: FQMXYEJYLSYDSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 272.33, ALogP 2.48, HBA 2, HBD 2, PSA 75.95, QED 0.75
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(S(N)(=O)=O)cc3)cc2c1
InChIKey: NFQHLBXPDUBZHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 302.36, ALogP 2.49, HBA 3, HBD 2, PSA 85.18, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3o2)cc1
InChIKey: WFRSMRFJLFEYKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 273.31, ALogP 2.75, HBA 3, HBD 1, PSA 73.3, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3s2)cc1
InChIKey: DJCAHYJNGAOVQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 289.38, ALogP 3.22, HBA 3, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): O=C1Cc2cc(O)c(=O)oc2-c2c1cc(O)c(O)c2O
InChIKey: XDPPFYIKPNDQEA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Competitive inhibition of human LDH1 meaured for 3 mins in presence of NADH by fluorescence analysis
Measurement: Ki = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 276.2, ALogP 0.87, HBA 7, HBD 4, PSA 128.2, QED 0.53
Compound (SMILES): c1cnc2[nH]c(-c3cnnn3CCCc3c[nH]c4ncccc34)cc2c1
InChIKey: XZHYCSATQUPVQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.39, ALogP 3.33, HBA 5, HBD 2, PSA 88.07, QED 0.51
Compound (SMILES): Cc1nn(C)c(C)c1Cc1nnc(-c2cc(Cl)ccc2OC2CCNCC2)o1
InChIKey: AYWNZLSZEHOECC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 N473H/L495M/Q496L mutant expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 401.9, ALogP 3.46, HBA 7, HBD 1, PSA 78, QED 0.7
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1cccnc1)C3
InChIKey: UEJBOCXPGHSONP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli in presence of NAD+ by enzyme coupled SIRT-Glo assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: IQDAWMWSGXPSNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR127543 from 5-HT1B receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 2.21, HBA 7, HBD 3, PSA 101.1, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N(C)C)=NC3(CCCCC3)N2)c1
InChIKey: XMHPSFHTLVKATH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR127543 from 5-HT1B receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 9653 nM (pChEMBL 5.010000228881836)
Descriptors: MW 357.46, ALogP 2.81, HBA 7, HBD 2, PSA 78.32, QED 0.81
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
InChIKey: DDIYHVZHGLOJAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR127543 from 5-HT1B receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.24, ALogP 2.8, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): CCNC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: MWRXFEODZOVBTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR127543 from 5-HT1B receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 1.78, HBA 6, HBD 4, PSA 103.9, QED 0.68
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(F)c1F
InChIKey: MKDIHNLGIBZCHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2182 nM (pChEMBL 5.659999847412109)
Descriptors: MW 245.24, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): C=CCOc1ccc(F)c(F)c1C1CC1CN.Cl
InChIKey: YASCELUJQFTHGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 4464 nM (pChEMBL 5.349999904632568)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): COc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: MJLDXOHMJFYWSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1ccc(F)c(F)c1C1CC1CN.Cl
InChIKey: MSCOUTAOTYHWQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: ZAESISZTRUXGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cl.NCC1CC1c1cc(F)c(F)cc1OCCF
InChIKey: LLJLIQBITIQSJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 245.24, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cl.NCC1CC1c1cc(Cl)c(F)cc1OCCF
InChIKey: DONNJXVUHXCJHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2521 nM (pChEMBL 5.599999904632568)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: BFKVRYNWYCDLDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1957 nM (pChEMBL 5.710000038146973)
Descriptors: MW 255.72, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): COc1ccc(Cl)c(F)c1C1CC1CN.Cl
InChIKey: FSXBWLRNXRLWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(Cl)c1F
InChIKey: NDWMDZOQKUQYON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1ccc(Cl)c(F)c1C1CC1CN.Cl
InChIKey: KWYHQYUBTBWOBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 255.72, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): COc1cc(Cl)c(Cl)cc1C1CC1CN.Cl
InChIKey: YHHAEGAFEUZTKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cl.NCC1CC1c1cc(Cl)c(Cl)cc1OCCF
InChIKey: FHUVRIIXWWBNQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 278.15, ALogP 3.4, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): C=CCOc1cc(Cl)c(Cl)cc1C1CC1CN.Cl
InChIKey: PPGSSOHTEFDPQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 272.18, ALogP 3.62, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(Cl)c1C1CC1CN.Cl
InChIKey: JRDORSXUUGUHGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(Cl)c1Cl
InChIKey: LIBWZJAHCGOLDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 278.15, ALogP 3.4, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): C=CCOc1ccc(Cl)c(Cl)c1C1CC1CN.Cl
InChIKey: BTLXESDKVLUUTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 272.18, ALogP 3.62, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1ccc(F)c(Cl)c1C1CC1CN.Cl
InChIKey: PLYUWWSULGPEOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(F)c1Cl
InChIKey: CQZYWGQCJACRGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1ccc(F)c(Cl)c1C1CC1CN.Cl
InChIKey: LRBSQHMAQKLHOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 255.72, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: FKUJYVRFABPJCM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-GQVGRQLAIIGDDINR-NH2 as substrate after 90 mins by fluorescence polarization anisotropy competition assay
Measurement: Ki < 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 625.17, ALogP 7.29, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3cc(C(=O)O)n(C)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: ASMOXSKXETVZOR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-GQVGRQLAIIGDDINR-NH2 as substrate after 90 mins by fluorescence polarization anisotropy competition assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 602.14, ALogP 6.43, HBA 6, HBD 3, PSA 114.17, QED 0.16
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: YYPNZNHOMXJSFW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 659.61, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3cc(C(=O)O)ccn3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: PPKTYCPNQLWJFI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 600.12, ALogP 6.49, HBA 6, HBD 3, PSA 122.13, QED 0.16
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3ccc(C#N)cc3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: FEGAMTXZFVBBFP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G11OR, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. For the FITC -BAK assay 2.5 uL compound is added to 47.5 μL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 μM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. For the FITC -Bim assay, compound is added to 40 uL of assay buffer containing protein, 15 minutes prior to addition of 10 μL of the FITC-Bim peptide, for a final DMSO concentration of 0.165% and a top concentration of 200 nM. A FITC-Bim peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA) or a BioTek Cytation 3 (BioTek, Winooski, Vt., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK).
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 600.55, ALogP 8.24, HBA 5, HBD 2, PSA 95.73, QED 0.18
Compound (SMILES): Cc1cc(O)ccc1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: POSRSBGSQMKPAD-UKILVPOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 hr by liquid scintillation counting method
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 415.54, ALogP 3.83, HBA 4, HBD 4, PSA 87.38, QED 0.49
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N[C@@H]2CCNc3ccc(Cc4ccccc4)cc32)c(C)cc1O
InChIKey: AJEOBNISERORCF-UKILVPOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in rat C6 cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): N[C@@H](Cc1c(Cl)cc(O)cc1Cl)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: WNLHEKJUSTXAKY-LADGPHEKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 hr by liquid scintillation counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 470.4, ALogP 4.83, HBA 4, HBD 4, PSA 87.38, QED 0.42
Compound (SMILES): OCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: YGWQBHDZBOWCEC-OSMVPFSASA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: Inhibition of Escherichia coli lacZ beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside as substrate preincubated up to 5 mins followed by substrate addition measured up to 10 mins
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 191.23, ALogP -2.33, HBA 5, HBD 5, PSA 92.95, QED 0.34
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H]3NC[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
InChIKey: LUNDTHLWFREZBS-IKLNAOFOSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: Inhibition of Escherichia coli lacZ beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside as substrate preincubated up to 5 mins followed by substrate addition measured up to 10 mins
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 451.59, ALogP 0.66, HBA 7, HBD 5, PSA 122.13, QED 0.36
Compound (SMILES): O=C(Cc1ccccc1)NCCCCCCCc1ccccc1
InChIKey: SOAWUVOKDMVYCR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 309.45, ALogP 4.54, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C(Cc1ccc(O)cc1)NCCCCCCCc1ccccc1
InChIKey: NGOKGQWNRHCNQV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 325.45, ALogP 4.24, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(B(O)O)cc1
InChIKey: FOKWSWNIPQOPSU-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 415.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(B(O)O)c(OC)c1
InChIKey: GWCUIMQDASLUQZ-KHPPLWFESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.45
Compound (SMILES): O=C(NCc1ccc(B(O)O)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: GXQRNLYJSKHTDZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 331.18
Compound (SMILES): c1ccc(CN2CCN(CC3COC4(CCCCC4)O3)CC2)cc1
InChIKey: SMEIMTHKRVPONN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 330.47, ALogP 2.88, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): Nc1ccccc1NC(=O)CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1
InChIKey: AMSKTFZUOYSDNP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC4 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 2092.35 nM (pChEMBL 5.679999828338623)
Descriptors: MW 441.58, ALogP 4.27, HBA 7, HBD 3, PSA 110, QED 0.34
Compound (SMILES): O=C(NO)NCCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1
InChIKey: LOFLAOJBVCUQIM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC4 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 2.34, HBA 7, HBD 4, PSA 116.24, QED 0.32
Compound (SMILES): O=C(NCCCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIKey: UORHYZNTANQQFJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC4 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.63, ALogP 5.54, HBA 9, HBD 2, PSA 122.9, QED 0.22
Compound (SMILES): O=C(NCCCCC(O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: GBPHFTRLBOABLQ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC4 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.47, ALogP 3.97, HBA 6, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: OHRUWOKDVPCLPC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC4 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 31.54 nM (pChEMBL 7.5)
Descriptors: MW 403.45, ALogP 4.18, HBA 6, HBD 1, PSA 71.95, QED 0.67
Compound (SMILES): O=C(NCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: UVCSQKKFUYQSGT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC6 expressed in High5 insect cells using Boc-Lys (e-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 389.42, ALogP 3.79, HBA 6, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): O=C(NCCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: WCRZTBRZXCWGKV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC6 expressed in High5 insect cells using Boc-Lys (e-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 142.98 nM (pChEMBL 6.840000152587891)
Descriptors: MW 417.48, ALogP 4.57, HBA 6, HBD 1, PSA 71.95, QED 0.61
Compound (SMILES): CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)C(F)(F)F
InChIKey: AZLBBFOVLFWKTC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC6 expressed in High5 insect cells using Boc-Lys (e-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 89.35 nM (pChEMBL 7.050000190734863)
Descriptors: MW 419.49, ALogP 4.5, HBA 6, HBD 1, PSA 71.95, QED 0.61
Compound (SMILES): O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1
InChIKey: ZUPRHDPCDWVJDA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC6 expressed in High5 insect cells using Boc-Lys (e-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 457.54, ALogP 5.05, HBA 6, HBD 1, PSA 71.95, QED 0.56
Compound (SMILES): Cc1cnc(-c2nc(C(=O)NCCCCC(=O)C(F)(F)F)c(C3CC3)s2)s1
InChIKey: GJSCCYDUKNGSLB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC6 expressed in High5 insect cells using Boc-Lys (e-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 23.38 nM (pChEMBL 7.630000114440918)
Descriptors: MW 417.48, ALogP 4.48, HBA 6, HBD 1, PSA 71.95, QED 0.64
Compound (SMILES): O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1Cc1ccccc1
InChIKey: JJZFDILZILDRTQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC6 expressed in High5 insect cells using Boc-Lys (e-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 58.35 nM (pChEMBL 7.230000019073486)
Descriptors: MW 453.51, ALogP 4.89, HBA 6, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): O=C(CCc1ccccc1)NCc1ccc(B(O)O)cc1
InChIKey: LVSJXDDNLYQQNM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 283.14
Compound (SMILES): O=C(CCCCCc1ccccc1)NCc1ccc(B(O)O)cc1
InChIKey: LKZVPDMBCGGOJE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 325.22
Compound (SMILES): O=C(CCCCCCCc1ccccc1)NCc1ccc(B(O)O)cc1
InChIKey: NYBQYEHZYMFPIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.27
Compound (SMILES): COc1cc(CNC(=O)CCCCCc2ccccc2)ccc1B(O)O
InChIKey: LONYUEKHWKYNJK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 355.24
Compound (SMILES): COc1cc(CNC(=O)CCCCCCCc2ccccc2)ccc1B(O)O
InChIKey: RDYFCDGWVPAYLE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 383.3
Compound (SMILES): O=C(Cc1ccc(B(O)O)cc1)NCc1ccc(-c2ccccc2)cc1
InChIKey: NGEMJWNPIIOEIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 345.21
Compound (SMILES): O=C(Cc1ccc(B(O)O)cc1)NCCCCc1ccccc1
InChIKey: HYMDFOPXRZCAFN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.19
Compound (SMILES): O=C(Cc1ccc(B(O)O)cc1)NCCCCCc1ccccc1
InChIKey: GGLIOJOQQVUVHB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 325.22
Compound (SMILES): O=C(Cc1ccc(B(O)O)cc1)NCCCCCCCc1ccccc1
InChIKey: KCSNVRSPWWDSSE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 353.27
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(B(O)O)cc2)cc1
InChIKey: RVLDJYQKQSYHLH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 297.16
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(B(O)O)cc1
InChIKey: GGPPJOOOPMTLOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.15
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccccc3)o2)cc1
InChIKey: MHVFYPJGWYVWOZ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIP as substrate and NRH as cofactor in absence of BSA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 262.31, ALogP 3.9, HBA 2, HBD 2, PSA 63.01, QED 0.56
Compound (SMILES): CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1
InChIKey: VZPLPGICHZXOCQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.53, ALogP 5.15, HBA 7, HBD 4, PSA 141.36, QED 0.18
Compound (SMILES): CC(=O)O.CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: DLXPEHZOOACWGN-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIP as substrate and NRH as cofactor in absence of BSA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 304.35, ALogP 3.18, HBA 3, HBD 4, PSA 112.88, QED 0.44
Compound (SMILES): Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: ALYNXQPRNHJMPO-UHFFFAOYSA-N
Target: Kallikrein-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20151
Assay: Inhibition of human recombinant KLK2 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 488.48, ALogP 6.54, HBA 6, HBD 2, PSA 99.88, QED 0.2
Compound (SMILES): Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: LNGOACYVBRPKCR-UHFFFAOYSA-N
Target: Kallikrein-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20151
Assay: Inhibition of human recombinant KLK2 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.51, ALogP 6.41, HBA 6, HBD 2, PSA 99.88, QED 0.19
Compound (SMILES): O=C(NC(c1ccc(O)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIKey: YPYKNZPTAOGMPI-UHFFFAOYSA-N
Target: Kallikrein-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K2
Assay: Inhibition of human recombinant KLK4 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.46, ALogP 6.67, HBA 6, HBD 2, PSA 94.09, QED 0.26
Compound (SMILES): N=C(N)Nc1ccc(CP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: SUERLEAEQXSRKX-UHFFFAOYSA-N
Target: Kallikrein-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K2
Assay: Inhibition of human recombinant KLK4 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.37, ALogP 4.84, HBA 4, HBD 3, PSA 97.43, QED 0.31
Compound (SMILES): N=C(N)Nc1ccc(CCP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: CSTAEACZUNFQMP-UHFFFAOYSA-N
Target: Kallikrein-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K2
Assay: Inhibition of human recombinant KLK4 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.4, ALogP 4.89, HBA 4, HBD 3, PSA 97.43, QED 0.29
Compound (SMILES): Cc1cccc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: WIMIKYREURPSOR-AZGAKELHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 hr by liquid scintillation counting method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 413.57, ALogP 4.44, HBA 3, HBD 3, PSA 67.15, QED 0.56
Compound (SMILES): N[C@@H](Cc1ccc2cccc(O)c2c1)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: NOSNXRLWJBVCAZ-AHKZPQOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR expressed in rat C6 cells after 1 hr by liquid scintillation counting method
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 451.57, ALogP 4.68, HBA 4, HBD 4, PSA 87.38, QED 0.34