lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(SCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: OTDZRVZPFXJXGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 330.41, ALogP 1.57, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): COc1cccc(SCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: RERGNMHDYBKPFW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 346.41, ALogP 1.27, HBA 8, HBD 0, PSA 71.05, QED 0.67
Compound (SMILES): CCOc1cccc(SCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: LOQGOZKKPBGUFP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.44, ALogP 1.66, HBA 8, HBD 0, PSA 71.05, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc(CSc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: UMARSZKDTRUYJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine receptor A2a in rat striatial membrane
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.83, ALogP 1.92, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(CSc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: HSOWNUHKXAAJKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 395.28, ALogP 2.03, HBA 7, HBD 0, PSA 61.82, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc(CCSc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: NIJXXYSIPIACMQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 364.86, ALogP 1.96, HBA 7, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(nc(CCSc3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: NUJQKJQDPDFISA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 409.31, ALogP 2.07, HBA 7, HBD 0, PSA 61.82, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc(CCSc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: IAFNAPRPMDJAAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 364.86, ALogP 1.96, HBA 7, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): Cc1cc(C)c(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3Br)nc3cnccc32)c(C)c1
InChIKey: XVVJIPXKHZXJMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 RT assessed as inhibition of biotin-dUTP incorporation by colorimetric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 560.5, ALogP 4.49, HBA 7, HBD 2, PSA 119.97, QED 0.34
Compound (SMILES): O=P(O)(O)C(Nc1cc(-c2ccc(OC3CC3)cc2)ccn1)P(=O)(O)O
InChIKey: MYPRZOLXSMRMEV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.26, ALogP 2.34, HBA 5, HBD 5, PSA 149.21, QED 0.44
Compound (SMILES): O=P(O)(O)C(Nc1cncc(Cc2ccccc2)c1)P(=O)(O)O
InChIKey: PWROIUWONVACKT-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.23, ALogP 1.72, HBA 4, HBD 5, PSA 139.98, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-c2cncc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1
InChIKey: AEYMCQCOKHXTEC-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.28, ALogP 2.59, HBA 5, HBD 5, PSA 149.21, QED 0.44
Compound (SMILES): O=P(O)(O)C(Nc1cncc(-c2ccc(OC3CC3)cc2)c1)P(=O)(O)O
InChIKey: QCLQOQRSHDMFKS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.26, ALogP 2.34, HBA 5, HBD 5, PSA 149.21, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2cncc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1)C1CC1
InChIKey: VDTFOUMZKMJVQU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.29, ALogP 2.15, HBA 5, HBD 6, PSA 169.08, QED 0.36
Compound (SMILES): CC(C)NC(=O)c1ccnc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: HRVBTHNNRBCOTC-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.21, ALogP 0.27, HBA 5, HBD 6, PSA 169.08, QED 0.39
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3ccccc3)cc21)c1ccccc1
InChIKey: RWTXMBYVIDDMCD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 358.4, ALogP 3.92, HBA 4, HBD 0, PSA 55.45, QED 0.56
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccccc21)c1ccccc1
InChIKey: SIENPKVCBIGHDG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 282.3, ALogP 2.26, HBA 4, HBD 0, PSA 55.45, QED 0.74
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2cccc(-c3ccccc3)c21)c1ccccc1
InChIKey: GSVPDJXHQCQDED-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.4, ALogP 3.92, HBA 4, HBD 0, PSA 55.45, QED 0.56
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2cc(-c3ccccc3)ccc21)c1ccccc1
InChIKey: SKOGZBIJAIYKPT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 358.4, ALogP 3.92, HBA 4, HBD 0, PSA 55.45, QED 0.56
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2c(-c3ccccc3)cccc21)c1ccccc1
InChIKey: CKEASTBJJGXWIN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 358.4, ALogP 3.92, HBA 4, HBD 0, PSA 55.45, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)Cn1c(=O)oc2ccc(-c3ccccc3)cc21
InChIKey: CREZVEBWPAIMPN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.43, ALogP 3.91, HBA 4, HBD 0, PSA 55.45, QED 0.65
Compound (SMILES): CN(Cc1ccccc1)C(=O)Cn1c(=O)oc2ccc(-c3ccccc3)cc21
InChIKey: HFQOZYWMAVAYJT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.42, ALogP 3.92, HBA 4, HBD 0, PSA 55.45, QED 0.53
Compound (SMILES): COc1cccc(N(C)C(=O)Cn2c(=O)oc3ccc(-c4ccccc4)cc32)c1
InChIKey: YICRFLPJYWHRFD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 388.42, ALogP 3.93, HBA 5, HBD 0, PSA 64.68, QED 0.52
Compound (SMILES): COc1ccc(N(C)C(=O)Cn2c(=O)oc3ccc(-c4ccccc4)cc32)cc1
InChIKey: BTOQJVHNPWGBLN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 388.42, ALogP 3.93, HBA 5, HBD 0, PSA 64.68, QED 0.52
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3ccccc3)cc21)c1cccc(Cl)c1
InChIKey: SDKRVBWRTYSOMO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 392.84, ALogP 4.58, HBA 4, HBD 0, PSA 55.45, QED 0.51
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3ccccc3)cc21)c1ccc(Cl)cc1
InChIKey: JIYOPUSYHWQGQH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 392.84, ALogP 4.58, HBA 4, HBD 0, PSA 55.45, QED 0.51
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3ccccc3)cc21)c1ccccn1
InChIKey: VYAJLJOOCRNIIL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 359.39, ALogP 3.32, HBA 5, HBD 0, PSA 68.34, QED 0.56
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3ccccc3)cc21)c1cccnc1
InChIKey: JJZSHPQBJIRGMW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.39, ALogP 3.32, HBA 5, HBD 0, PSA 68.34, QED 0.56
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3ccccc3)cc21)c1ccncc1
InChIKey: KLWGQBZRCNUPCY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.39, ALogP 3.32, HBA 5, HBD 0, PSA 68.34, QED 0.56
Compound (SMILES): CN(C)Cc1ccccc1N(C)C(=O)Cn1c(=O)oc2ccc(-c3ccccc3)cc21
InChIKey: KTGFLRHSKZPLTM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.49, ALogP 3.99, HBA 5, HBD 0, PSA 58.69, QED 0.48
Compound (SMILES): CN(C)Cc1cccc(N(C)C(=O)Cn2c(=O)oc3ccc(-c4ccccc4)cc32)c1
InChIKey: JPCOPDQNIOHCQU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 415.49, ALogP 3.99, HBA 5, HBD 0, PSA 58.69, QED 0.48
Compound (SMILES): CN(C)Cc1ccc(N(C)C(=O)Cn2c(=O)oc3ccc(-c4ccccc4)cc32)cc1
InChIKey: XXEKHXBVDXSDMR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 415.49, ALogP 3.99, HBA 5, HBD 0, PSA 58.69, QED 0.48
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(Br)cc21)c1ccccc1
InChIKey: MFGRJRNLZPYFGT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 361.19, ALogP 3.02, HBA 4, HBD 0, PSA 55.45, QED 0.72
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(Cl)cc21)c1ccccc1
InChIKey: QEJHOFPSTGEQRL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 316.74, ALogP 2.91, HBA 4, HBD 0, PSA 55.45, QED 0.75
Compound (SMILES): COc1cccc(-c2ccc3oc(=O)n(CC(=O)N(C)c4ccccc4)c3c2)c1
InChIKey: RBZKJNAZYMVSDS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 388.42, ALogP 3.93, HBA 5, HBD 0, PSA 64.68, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc3oc(=O)n(CC(=O)N(C)c4ccccc4)c3c2)cc1
InChIKey: RYVBWMKTLYIKQI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 388.42, ALogP 3.93, HBA 5, HBD 0, PSA 64.68, QED 0.52
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3cccc(C(F)(F)F)c3)cc21)c1ccccc1
InChIKey: JNRLZNHVTRBEKP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 426.39, ALogP 4.94, HBA 4, HBD 0, PSA 55.45, QED 0.46
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3ccc(C(F)(F)F)cc3)cc21)c1ccccc1
InChIKey: HAUDWGCPWRPKLP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 426.39, ALogP 4.94, HBA 4, HBD 0, PSA 55.45, QED 0.46
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21)c1ccccc1
InChIKey: LTCRXWYFQBWPGR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 442.39, ALogP 4.82, HBA 5, HBD 0, PSA 64.68, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)Cc2nc3cccc(C(F)(F)F)c3[nH]2)cc1
InChIKey: CSFRYMFRLSXEFS-MZKRTTBSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 564.67, ALogP 4.9, HBA 5, HBD 2, PSA 95.16, QED 0.41
Compound (SMILES): CCc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)Cc2nc3cccc(C(F)(F)F)c3[nH]2)cc1
InChIKey: WYIDDZWJJNBWTK-IMSXRSKXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 578.7, ALogP 5.15, HBA 5, HBD 2, PSA 95.16, QED 0.37
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)Cc2nc3cccc(C(F)(F)F)c3[nH]2)[C@H](CS(=O)(=O)c2ccc(C#N)cc2)C1
InChIKey: ZUMFLMDNBASWLS-MZKRTTBSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 575.66, ALogP 4.46, HBA 6, HBD 2, PSA 118.95, QED 0.41
Compound (SMILES): CCCc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)Cc2nc3cccc(C(F)(F)F)c3[nH]2)cc1
InChIKey: ALAOJFCEUYZLEH-FBLLAGFSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 592.73, ALogP 5.54, HBA 5, HBD 2, PSA 95.16, QED 0.32
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)Cc2nc3cccc(C(F)(F)F)c3[nH]2)[C@H](CS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1
InChIKey: AQKOLUZKBNCOKF-HOKHCIIBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 136.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 606.76, ALogP 5.89, HBA 5, HBD 2, PSA 95.16, QED 0.33
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)Cc2nc3cccc(C(F)(F)F)c3[nH]2)[C@H](CS(=O)(=O)c2ccc(C3CCCC3)cc2)C1
InChIKey: HLDXKIWINKORMJ-XFAFFCHDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 618.77, ALogP 6.25, HBA 5, HBD 2, PSA 95.16, QED 0.3
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)Cc2nc3cccc(C(F)(F)F)c3[nH]2)[C@H](CS(=O)(=O)c2ccc(-c3cccs3)cc2)C1
InChIKey: QQLLOGOAVLVOAD-FBLLAGFSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 632.77, ALogP 6.32, HBA 6, HBD 2, PSA 95.16, QED 0.23
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)Cc2nc3cccc(C(F)(F)F)c3[nH]2)[C@H](CS(=O)(=O)c2ccc(Cc3ccccc3)cc2)C1
InChIKey: AYQQJSQHXLZXMR-HFASVGIHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 640.77, ALogP 6.18, HBA 5, HBD 2, PSA 95.16, QED 0.22
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)Cc2nc3cccc(C(F)(F)F)c3[nH]2)cc1
InChIKey: ARQRVZLTAYIRAS-ZEVJAHDQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 131.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 606.76, ALogP 5.79, HBA 5, HBD 2, PSA 95.16, QED 0.3
Compound (SMILES): CC(C)CCc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)Cc2nc3cccc(C(F)(F)F)c3[nH]2)cc1
InChIKey: IDTHBOAJLCSPNU-XFAFFCHDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 620.78, ALogP 6.18, HBA 5, HBD 2, PSA 95.16, QED 0.27
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CCC(c3nc4cccc(C(F)(F)F)c4[nH]3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: HGGQOKYQEVUFKC-AHJOLFANSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 576.69, ALogP 5.25, HBA 5, HBD 1, PSA 86.37, QED 0.42
Compound (SMILES): CCN(C(C)C)[C@@H]1CC[C@H](N2CCC(c3nc4cccc(C(F)(F)F)c4[nH]3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: PWPZLEJFRYZEQC-GHLWETIGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 590.71, ALogP 5.64, HBA 5, HBD 1, PSA 86.37, QED 0.37
Compound (SMILES): C#Cc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIKey: WSWHSSRBYZDUIG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 175.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 308.36, ALogP 3.02, HBA 4, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): O=C(Nc1ccc2sc(CO)nc2c1)c1ccc(C(F)(F)F)cc1
InChIKey: OIKHQFACFNPRJP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 352.34, ALogP 4.06, HBA 4, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): O=C(Nc1ccc2sc(CO)nc2c1)C1CCC(C(F)(F)F)CC1
InChIKey: MUMPITGGJGVJOT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.39, ALogP 4.1, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): CC(C)(C)Oc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIKey: KTDFBWQFAWZEDP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 356.45, ALogP 4.22, HBA 5, HBD 2, PSA 71.45, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIKey: MBEJWODRSYRXKF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 342.42, ALogP 3.83, HBA 5, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): CC(C)(C)Oc1cccc(C(=O)Nc2ccc3sc(CO)nc3c2)c1
InChIKey: BUIXTBLWVYCCOF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 356.45, ALogP 4.22, HBA 5, HBD 2, PSA 71.45, QED 0.73
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIKey: MDWXGIFHUDEODS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.49, ALogP 3.88, HBA 5, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): O=C(Nc1ccc2sc(CO)nc2c1)c1ccc(CN2CCOCC2)cc1
InChIKey: LKWYTURFXOPZMD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 2.87, HBA 6, HBD 2, PSA 74.69, QED 0.71
Compound (SMILES): Cc1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1
InChIKey: WDJDOSAGUOIRRT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 324.45, ALogP 5.15, HBA 3, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIKey: QHYMGHKSWGRMLX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 340.45, ALogP 4.34, HBA 4, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): O=C(Nc1ccc2sc(CO)nc2c1)c1ccc(Cl)cc1
InChIKey: RNSCUEUDZWDJLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 318.79, ALogP 3.69, HBA 4, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): O=C(Nc1ccc2sc(CO)nc2c1)c1ccc(Br)cc1
InChIKey: MHVSAELPPKNZMK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 363.24, ALogP 3.8, HBA 4, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): CCOCc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIKey: DEGNBKDJETUKJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 489.5 nM (pChEMBL 6.309999942779541)
Descriptors: MW 342.42, ALogP 3.58, HBA 5, HBD 2, PSA 71.45, QED 0.72
Compound (SMILES): CC(C)(C)OCc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIKey: YYEDEYQFMRQOSE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 370.47, ALogP 4.36, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): O=C(Nc1ccc2sc(CO)nc2c1)c1ccc(C(F)(F)F)nc1
InChIKey: BOKYUDWOKDWQNZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 417.2 nM (pChEMBL 6.380000114440918)
Descriptors: MW 353.32, ALogP 3.45, HBA 5, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): O=C(Nc1ccc2sc(CO)nc2c1)c1ccc(N2CCCCC2)nc1
InChIKey: NIIRBVLOESJQIO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 368.46, ALogP 3.43, HBA 6, HBD 2, PSA 78.35, QED 0.74
Compound (SMILES): O=C(Nc1ccc2sc(CO)nc2c1)c1ccc(OCC(F)(F)F)nc1
InChIKey: WXKGNWGKQBFKKW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 383.35, ALogP 3.38, HBA 6, HBD 2, PSA 84.34, QED 0.71
Compound (SMILES): Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc2sc(CO)nc2c1
InChIKey: WGOAUHCYBVWDET-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.33, ALogP 2.79, HBA 6, HBD 2, PSA 80.04, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc3sc(CN)nc3c2)cc1
InChIKey: MHAZVCNABBNQFF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 339.46, ALogP 4.3, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc3sc(CNS(C)(=O)=O)nc3c2)cc1
InChIKey: MTTQQDBEMBDZSR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 417.56, ALogP 3.9, HBA 5, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): CC(=O)NCc1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1
InChIKey: HITAUNLFJVIXEG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 2415 nM (pChEMBL 5.619999885559082)
Descriptors: MW 381.5, ALogP 4.48, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): CC(O)c1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1
InChIKey: DCEZTNIFOAGVAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 354.48, ALogP 4.9, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc3sc(CO)nc3c2)cc1
InChIKey: VFESECGECASHDF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 4.34, HBA 4, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc3sc(CO)nc3c2)cc1
InChIKey: FRARKFJBABSJRI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 1605 nM (pChEMBL 5.789999961853027)
Descriptors: MW 326.42, ALogP 3.07, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc2sc(CO)nc2c1)c1ccc(Br)cc1
InChIKey: LKCWZFXZDKCNOI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.29, ALogP 3.35, HBA 5, HBD 2, PSA 79.29, QED 0.71
Compound (SMILES): O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccc2sc(CO)nc2c1
InChIKey: FFUUZGDUPIJXJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 5575 nM (pChEMBL 5.25)
Descriptors: MW 388.39, ALogP 3.61, HBA 5, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): O=S(=O)(NCc1cccc(C(F)(F)F)c1)c1ccc2sc(CO)nc2c1
InChIKey: WLIYVHLXOVIGNS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 2871 nM (pChEMBL 5.539999961853027)
Descriptors: MW 402.42, ALogP 3.29, HBA 5, HBD 2, PSA 79.29, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(CNc2ccc3sc(CO)nc3c2)cc1
InChIKey: BFMMVDSULZSXCW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 326.47, ALogP 4.7, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)Nc1ccc2sc(CO)nc2c1
InChIKey: XSOSEDMJHAZSKC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 332.81, ALogP 4, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): Cc1cc(OC(C)C)ccc1C(=O)Nc1ccc2sc(CO)nc2c1
InChIKey: MECQGLMDNYLKGI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 356.45, ALogP 4.14, HBA 5, HBD 2, PSA 71.45, QED 0.72
Compound (SMILES): Cc1cc(Br)ccc1C(=O)Nc1ccc2sc(CO)nc2c1
InChIKey: FHPANBSRFBFWOW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor assessed as inhibition of capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.26, ALogP 4.11, HBA 4, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(=O)O)cc2)cc1
InChIKey: ANZROICTIIFGKZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha-LBD expressed in HEK293 cells co-expressing GAL4-DBD after 16 to 19 hrs by beta lactamase reporter gene assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 526.74, ALogP 7.48, HBA 4, HBD 2, PSA 78.87, QED 0.21
Compound (SMILES): COc1cccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(=O)O)cc2)c1
InChIKey: ZUEQERZRCCIEQQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha-LBD expressed in HEK293 cells co-expressing GAL4-DBD after 16 to 19 hrs by beta lactamase reporter gene assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 526.74, ALogP 7.48, HBA 4, HBD 2, PSA 78.87, QED 0.21
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C
InChIKey: VYCXQYVHRGJDEW-RXIXQDTDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate assessed as p-nitrophenol release after 30 mins
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.69, ALogP 5.98, HBA 3, HBD 3, PSA 77.76, QED 0.43
Compound (SMILES): Fc1cccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)c1
InChIKey: GZATWFXSLUADDR-RWPZCVJISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase (unknown origin) using ULight-4E-BP1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.58, ALogP 5.12, HBA 8, HBD 1, PSA 67.57, QED 0.27
Compound (SMILES): CCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: FGJFAEFCHMUUOU-XLCPJGBQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I][D-Trp6]GnRH1 from GnRH receptor expressed in human prostate cancer membrane by gamma counting
Measurement: IC50 = 7.41 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1953.1
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3ccccn3)cc21)c1ccccc1
InChIKey: ZQMNLURKRRKMCH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 359.39, ALogP 3.32, HBA 5, HBD 0, PSA 68.34, QED 0.56
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3cccnc3)cc21)c1ccccc1
InChIKey: HRBDNQPUZCPDTA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.39, ALogP 3.32, HBA 5, HBD 0, PSA 68.34, QED 0.56
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3ccncc3)cc21)c1ccccc1
InChIKey: ZDICXCNEQNSPIK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 359.39, ALogP 3.32, HBA 5, HBD 0, PSA 68.34, QED 0.56
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(Oc3ccccc3)cc21)c1ccccc1
InChIKey: VHLAFFNVOXGYEO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 374.4, ALogP 4.05, HBA 5, HBD 0, PSA 64.68, QED 0.53
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(N(C)c3ccccc3)cc21)c1ccccc1
InChIKey: KFFHEECQYZPVMX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 387.44, ALogP 4.03, HBA 5, HBD 0, PSA 58.69, QED 0.52
Compound (SMILES): C=Cc1ccc(C(=O)NC2CC2)cc1-c1c(=O)ccn2nc(Oc3ccc(F)cc3F)ccc12
InChIKey: QULUIOJPUAFNFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 459.45, ALogP 4.97, HBA 5, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): CCCNC(=O)c1ccc(CC)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1
InChIKey: QLOKOUOGVWMVKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 463.48, ALogP 5.13, HBA 5, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): CCc1ccc(C(=O)NC2CC2)cc1-c1c(=O)ccn2nc(Oc3ccc(F)cc3F)ccc12
InChIKey: SYWLGWLWZBTPJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 461.47, ALogP 4.89, HBA 5, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): C=Cc1ccc(C(=O)OC)cc1-c1c(=O)ccn2nc(Oc3ccc(F)cc3F)ccc12
InChIKey: RBYNQDHNKOAONN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 434.4, ALogP 4.86, HBA 6, HBD 0, PSA 69.9, QED 0.42
Compound (SMILES): C=Cc1ccc(C(=O)NCCC)cc1-c1c(=O)ccn2nc(Oc3ccc(F)cc3F)ccc12
InChIKey: VXUOIUMRQLTQKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 461.47, ALogP 5.21, HBA 5, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): O=C(NC1CC1)c1ccc(F)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1
InChIKey: DWZBTFKKHUMSMQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.4, ALogP 4.46, HBA 5, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): O=C(c1ccc(F)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1)N1CCCC1
InChIKey: JAHVLSUIOLCZNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 465.43, ALogP 4.81, HBA 5, HBD 0, PSA 63.91, QED 0.43
Compound (SMILES): COC(=O)c1ccc(F)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1
InChIKey: ZRMBLVBRQMUGLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 426.35, ALogP 4.36, HBA 6, HBD 0, PSA 69.9, QED 0.45
Compound (SMILES): Cc1nnc(-c2ccc(F)c(-c3c(=O)ccn4nc(Oc5ccc(F)cc5F)ccc34)c2)o1
InChIKey: DETXIBPEKYETMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 450.38, ALogP 4.93, HBA 7, HBD 0, PSA 82.52, QED 0.39
Compound (SMILES): CCCNC(=O)c1ccc(F)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1
InChIKey: CAABEMBPTVKPLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 453.42, ALogP 4.71, HBA 5, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): O=c1ccn2nc(Oc3ccc(F)cc3F)ccc2c1-c1ccccc1F
InChIKey: SWPXGFWJBPCQJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.31, ALogP 4.57, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): O=c1ccn2nc(Oc3ccc(F)cc3F)ccc2c1-c1c(F)cccc1F
InChIKey: SOVZJLPDHNBNIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 386.3, ALogP 4.71, HBA 4, HBD 0, PSA 43.6, QED 0.48
Compound (SMILES): COc1ccccc1-c1c(=O)ccn2nc(Oc3ccc(F)cc3F)ccc12
InChIKey: VDHLUDCDWACJEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 380.35, ALogP 4.44, HBA 5, HBD 0, PSA 52.83, QED 0.53
Compound (SMILES): COC(=O)c1ccc(OC)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1
InChIKey: TWNBTPCBVWGARD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 438.39, ALogP 4.23, HBA 7, HBD 0, PSA 79.13, QED 0.43