lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCC(=O)NNC(=O)c1ccccc1
InChIKey: FWWFACDHZONWBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 550.63, ALogP 2.22, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC(=O)NNC(=O)c1ccccc1
InChIKey: NIOMALOJSIWPOB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 518.58, ALogP 0.86, HBA 11, HBD 5, PSA 180.23, QED 0.18
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCC(=O)NNC(=O)CCl
InChIKey: JHRGHRGZTPOKRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 495.37, ALogP 0.07, HBA 10, HBD 4, PSA 160, QED 0.22
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(C)=O)cs1
InChIKey: OPTXARRVRTXSQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 460.93, ALogP -0.15, HBA 10, HBD 4, PSA 160, QED 0.24
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCC(=O)NNC(=O)CCl
InChIKey: DKQHTNGDIMXSBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 523, ALogP 1.15, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC(=O)NNC(=O)CCl
InChIKey: QACRRBHRACNFKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 490.96, ALogP -0.22, HBA 11, HBD 5, PSA 180.23, QED 0.16
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIKey: GGRHZNARBZKGTM-MZJWZYIUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 564.65, ALogP 2.84, HBA 11, HBD 4, PSA 163.49, QED 0.11
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCC(=O)N/N=C/c1ccccc1
InChIKey: MFOAVBMJEANRPV-ZVBGSRNCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 507, ALogP 1.84, HBA 10, HBD 3, PSA 143.26, QED 0.16
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(C)=O)cs1
InChIKey: UFFCDEYMJYOOBI-AWQFTUOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 472.56, ALogP 1.62, HBA 10, HBD 3, PSA 143.26, QED 0.24
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCC(=O)N/N=C/c1ccccc1
InChIKey: QFWXDBFSODFQPQ-DHRITJCHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 534.63, ALogP 2.91, HBA 10, HBD 3, PSA 143.26, QED 0.16
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC(=O)N/N=C/c1ccccc1
InChIKey: KKERJEDNLKDSOA-LSHDLFTRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.58, ALogP 1.54, HBA 11, HBD 4, PSA 163.49, QED 0.16
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCc1nnc(S)n1N
InChIKey: PJBAYEFVYNEULI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 4635 nM (pChEMBL 5.329999923706055)
Descriptors: MW 474.99, ALogP 0.48, HBA 13, HBD 4, PSA 158.53, QED 0.16
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCc3nnc(S)n3N)n2NC(C)=O)cs1
InChIKey: AGUVHZCGKBSCSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 5246 nM (pChEMBL 5.28000020980835)
Descriptors: MW 440.54, ALogP 0.26, HBA 13, HBD 4, PSA 158.53, QED 0.23
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCc1nnc(S)n1N
InChIKey: UOIAQVBIYLQTJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 6342 nM (pChEMBL 5.199999809265137)
Descriptors: MW 502.61, ALogP 1.55, HBA 13, HBD 4, PSA 158.53, QED 0.16
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCc1nnc(S)n1N
InChIKey: WBZRMLHCZOMCHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 6412 nM (pChEMBL 5.190000057220459)
Descriptors: MW 470.57, ALogP 0.19, HBA 14, HBD 5, PSA 178.76, QED 0.16
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
InChIKey: GZSOSUNBTXMUFQ-YFAPSIMESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 608.55, ALogP -1.09, HBA 15, HBD 8, PSA 238.2, QED 0.16
Compound (SMILES): OC1(c2ccccc2F)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RGFPDLNQIQLMPK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 361.46, ALogP 4.9, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(c2cccc(F)c2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AXBTYZPRVDTMRF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 361.46, ALogP 4.9, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(c2ccc(F)cc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: WBNMPDBWSUFASE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.46, ALogP 4.9, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LTTPWCPNNZPPLF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 377.92, ALogP 5.41, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): OC1(c2ccc(Br)cc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: FIHWNAAGEWTLGW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 422.37, ALogP 5.52, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): Cc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: WOOXDHAITFKPDQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Cc1cccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: IFEJQGWUIGIJPD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Cc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: ZDADQNJEUZQHKH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CCc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: JHTQREMVHFRWEJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 371.52, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): CCCc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: BVRSNRCGJVPHBA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 1745 nM (pChEMBL 5.760000228881836)
Descriptors: MW 385.55, ALogP 5.71, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): CCCCc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RVNGGHXLYIZGKP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 9155 nM (pChEMBL 5.039999961853027)
Descriptors: MW 399.58, ALogP 6.1, HBA 2, HBD 1, PSA 23.47, QED 0.52
Compound (SMILES): COc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MMHFMRZIXGSYBY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 373.5, ALogP 4.77, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): COc1cccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: KFPUCANOYSPKNM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 373.5, ALogP 4.77, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: BLRPVPKLIFBVIC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 372.41, ALogP 4.32, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): COc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UWUHHENFQBTZCW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 373.5, ALogP 4.77, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): OCCNCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: OYULNTIUXDXAGV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 431.48, ALogP 3.09, HBA 8, HBD 3, PSA 92.3, QED 0.33
Compound (SMILES): CN(C)c1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: ILUNODKBLBXQLL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 4544 nM (pChEMBL 5.340000152587891)
Descriptors: MW 386.54, ALogP 4.83, HBA 3, HBD 1, PSA 26.71, QED 0.68
Compound (SMILES): CN(CCO)Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: KAQAVWVXKVKDIM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.5, ALogP 3.43, HBA 8, HBD 2, PSA 83.51, QED 0.38
Compound (SMILES): N#Cc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PBAAXEAPAIMFLT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 368.48, ALogP 4.63, HBA 3, HBD 1, PSA 47.26, QED 0.73
Compound (SMILES): OCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RTQDVBYPQLEWTK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 373.5, ALogP 4.25, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: YXQDIPCOBGBUHS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 372.51, ALogP 4.22, HBA 3, HBD 2, PSA 49.49, QED 0.71
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCCC6)c45)ccc32)c1
InChIKey: PDXYGSYLHJULFZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 441.51, ALogP 4.61, HBA 7, HBD 1, PSA 63.28, QED 0.42
Compound (SMILES): OC1(C2CC2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DWUKNKDABPWVAE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 307.44, ALogP 4.01, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC(C)C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BOIJUJOJZXIYHU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 309.45, ALogP 4.26, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCCC1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: REUKRNAMFNVGPA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 323.48, ALogP 4.79, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C)(C)C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: CSHMHUZYEYOBPL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 323.48, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): OC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: ISWJWVDIXBDXGN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 471.54, ALogP 3.97, HBA 8, HBD 2, PSA 83.51, QED 0.39
Compound (SMILES): O=C(O)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: AWFCPTZKALKFEK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 499.55, ALogP 4.31, HBA 8, HBD 2, PSA 100.58, QED 0.34
Compound (SMILES): CCCCCCC1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MJJFIAIFQWXWHK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 351.53, ALogP 5.57, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): OC1(C2CCCCC2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RJWCOGYISGJIPN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 349.52, ALogP 5.18, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COC(=O)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: QHGVESLEXVDJPY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.58, ALogP 4.4, HBA 9, HBD 1, PSA 89.58, QED 0.32
Compound (SMILES): OC1(Cc2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DJXDWBRLMRAPJG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 2176 nM (pChEMBL 5.659999847412109)
Descriptors: MW 357.5, ALogP 4.85, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(CCCc2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LBCGIDHKEKGBGS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 385.55, ALogP 5.63, HBA 2, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): NC(=O)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: YRLXEVJADNDLHA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 498.57, ALogP 3.71, HBA 8, HBD 2, PSA 106.37, QED 0.35
Compound (SMILES): OC1(c2ccco2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RANYWKODIKNHDB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 333.43, ALogP 4.35, HBA 3, HBD 1, PSA 36.61, QED 0.77
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCNCC6)c45)ccc32)c1
InChIKey: ZCTRJOQXUHMAGQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 456.53, ALogP 3.42, HBA 8, HBD 2, PSA 75.31, QED 0.41
Compound (SMILES): CN1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: DQYLUXJFGRYNJA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.56, ALogP 3.76, HBA 8, HBD 1, PSA 66.52, QED 0.41
Compound (SMILES): O=C1CN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CCN1
InChIKey: BVMZNZPGSFCWPC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.51, ALogP 2.94, HBA 8, HBD 2, PSA 92.38, QED 0.4
Compound (SMILES): CC(=O)N1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: NFDDLNNYPCZJSB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 498.57, ALogP 3.67, HBA 8, HBD 1, PSA 83.59, QED 0.38
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCCNCC6)c45)ccc32)c1
InChIKey: ZMUYXYMWLSIFRR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.56, ALogP 3.81, HBA 8, HBD 2, PSA 75.31, QED 0.39
Compound (SMILES): CN1CCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: KLBORDPMVQMMRO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 484.58, ALogP 4.15, HBA 8, HBD 1, PSA 66.52, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: XHEGSRSQWOQKMA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 548.65, ALogP 3.48, HBA 9, HBD 1, PSA 100.66, QED 0.33
Compound (SMILES): OC1(c2cccs2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LBJDYBPTWNSHBS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 349.5, ALogP 4.82, HBA 3, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): O=C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CCN1
InChIKey: BOURCKXZYDOVSP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 484.54, ALogP 3.33, HBA 8, HBD 2, PSA 92.38, QED 0.38
Compound (SMILES): Cc1ccsc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: GGAITJRZAAULQE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.53, ALogP 5.13, HBA 3, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): O[C@H]1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIKey: JIGUCXPMOHEAMU-QHCPKHFHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.56, ALogP 2.78, HBA 9, HBD 3, PSA 95.54, QED 0.34
Compound (SMILES): O[C@@H]1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIKey: JIGUCXPMOHEAMU-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.56, ALogP 2.78, HBA 9, HBD 3, PSA 95.54, QED 0.34
Compound (SMILES): OC1(c2ccccn2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RQPLUPANAPAMMF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 344.46, ALogP 4.15, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): O=C1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIKey: QBWGGFOGWBCOKX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 484.54, ALogP 2.98, HBA 9, HBD 2, PSA 92.38, QED 0.38
Compound (SMILES): NCc1ccccc1C1(O)CCN(Cc2ccccc2)CC1
InChIKey: RPBRGKBDJGSAFB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 296.41, ALogP 2.63, HBA 3, HBD 2, PSA 49.49, QED 0.91
Compound (SMILES): COC1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIKey: UEGFAJFCHWZVEB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 500.58, ALogP 3.43, HBA 9, HBD 2, PSA 84.54, QED 0.35
Compound (SMILES): CCCCC(c1ccccc1)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: OCQQXUAEVBSCMZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 352.52, ALogP 4.36, HBA 3, HBD 2, PSA 49.49, QED 0.78
Compound (SMILES): CCCCCC(c1ccccc1)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: ISMQETOPKPOUMN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 366.55, ALogP 4.75, HBA 3, HBD 2, PSA 49.49, QED 0.66
Compound (SMILES): CC1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIKey: ZVGNUEJXGIEGLJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 484.58, ALogP 4.05, HBA 8, HBD 2, PSA 75.31, QED 0.38
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: YOCGHUMEFPUDSX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 386.54, ALogP 4.53, HBA 3, HBD 2, PSA 49.49, QED 0.68
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2Cl)CC1
InChIKey: CDEAWNFIVOWFEA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 406.96, ALogP 4.87, HBA 3, HBD 2, PSA 49.49, QED 0.63
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2Br)CC1
InChIKey: JLNSPGUVBHYHJF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 451.41, ALogP 4.98, HBA 3, HBD 2, PSA 49.49, QED 0.58
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: ZUCAHKWKUIULAI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 400.57, ALogP 4.84, HBA 3, HBD 2, PSA 49.49, QED 0.64
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)N2CCC(O)(c3ccccc3CN)CC2)cc1
InChIKey: FUVYDVIXWRDBRY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.57, ALogP 4.84, HBA 3, HBD 2, PSA 49.49, QED 0.64
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: ASFBQTPLOUDQLA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 441.4, ALogP 5.53, HBA 3, HBD 2, PSA 49.49, QED 0.55
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: BXQWADGIJULQKY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 441.4, ALogP 5.53, HBA 3, HBD 2, PSA 49.49, QED 0.55
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2F)c2ccccc2F)CC1
InChIKey: DJMODDBWKMZAEH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 408.49, ALogP 4.5, HBA 3, HBD 2, PSA 49.49, QED 0.65
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2cccc(F)c2)c2cccc(F)c2)CC1
InChIKey: OVMRKPFMLHSDOF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 408.49, ALogP 4.5, HBA 3, HBD 2, PSA 49.49, QED 0.65
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2Br)c2ccccc2Br)CC1
InChIKey: QWSQQNFWDKWSHF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 530.3, ALogP 5.74, HBA 3, HBD 2, PSA 49.49, QED 0.44
Compound (SMILES): NCc1ccccc1C1(O)CCN(CC2CCCCCC2)CC1
InChIKey: YFTOEXGSRXAKRE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 316.49, ALogP 3.4, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): CC1(C)CCC(N2CCC(O)(c3ccccc3CN)CC2)c2ccccc21
InChIKey: OUQSULQDOMUFKO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 364.53, ALogP 4.24, HBA 3, HBD 2, PSA 49.49, QED 0.86
Compound (SMILES): CNCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: CIUZZWVDZRCBDX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 455.43, ALogP 5.79, HBA 3, HBD 2, PSA 35.5, QED 0.49
Compound (SMILES): CCCS(=O)(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: NKLVQUALJNHRQC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 547.55, ALogP 5.9, HBA 4, HBD 2, PSA 69.64, QED 0.35
Compound (SMILES): S=C1SCCN1Cc1ccccc1
InChIKey: QTKZZHBBSBSSHF-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.34, ALogP 2.52, HBA 2, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=C1SCCN1Cc1ccccc1
InChIKey: GTICQGOZOAWNOI-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 193.27, ALogP 2.36, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): O=C1N(Cc2ccccc2)CCS1(=O)=O
InChIKey: JACQRRDDSFGBLH-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 225.27, ALogP 1.04, HBA 3, HBD 0, PSA 54.45, QED 0.76
Compound (SMILES): S=C1SCCN1CCc1ccccc1
InChIKey: CGFOZJLGKKICFG-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.37, ALogP 2.56, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C1N(CCc2ccccc2)CCS1(=O)=O
InChIKey: YELFFBLGULIHGX-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 239.3, ALogP 1.08, HBA 3, HBD 0, PSA 54.45, QED 0.79
Compound (SMILES): CN1CCSC1=S
InChIKey: RGTLAJIDOSPEDH-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 133.24, ALogP 0.95, HBA 2, HBD 0, PSA 3.24, QED 0.45
Compound (SMILES): CN1CCS(=O)(=O)C1=O
InChIKey: FBTWYKLANPCHCH-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 149.17, ALogP -0.53, HBA 3, HBD 0, PSA 54.45, QED 0.46
Compound (SMILES): CCCN1CCSC1=S
InChIKey: VYCYYKAFSBHUFF-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.29, ALogP 1.73, HBA 2, HBD 0, PSA 3.24, QED 0.57
Compound (SMILES): CCCN1CCS(=O)(=O)C1=O
InChIKey: WBSABGSVFRYAGQ-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.22, ALogP 0.25, HBA 3, HBD 0, PSA 54.45, QED 0.61
Compound (SMILES): S=C1SCCN1Cc1cccnc1
InChIKey: FGLBUPYLBFXBSZ-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.33, ALogP 1.92, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): O=C1SCCN1Cc1cccnc1
InChIKey: FDZXBGDKVSFKTF-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 194.26, ALogP 1.75, HBA 3, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): S=C1SCCN1Cc1ccc(Oc2ccccc2)cc1
InChIKey: SHRANGCDOMNTPJ-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.44, ALogP 4.31, HBA 3, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C1SCCN1Cc1ccc(Oc2ccccc2)cc1
InChIKey: AHBSUVLTQBRYQH-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 285.37, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=C1N(Cc2ccc(Oc3ccccc3)cc2)CCS1(=O)=O
InChIKey: FNQKIQZMGVKJIP-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.37, ALogP 2.83, HBA 4, HBD 0, PSA 63.68, QED 0.87
Compound (SMILES): S=C1SCCN1Cc1ccc(Oc2ccc(C3CCCC3)cc2)cc1
InChIKey: TYTNXNOMIRQGHK-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 369.56, ALogP 5.97, HBA 3, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): O=C1SCCN1Cc1ccc(Oc2ccc(C3CCCC3)cc2)cc1
InChIKey: HUCRXQXFFHZBJX-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 353.49, ALogP 5.81, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): O=C1N(Cc2ccc(Oc3ccc(C4CCCC4)cc3)cc2)CCS1(=O)=O
InChIKey: CHTSYFPHHFVNPI-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 385.49, ALogP 4.49, HBA 4, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): CCCOC(=O)c1[nH]cc(C(=O)O[C@@H](C)C(C)(C)C)c1C
InChIKey: UUBWTXAAXQMDJM-NSHDSACASA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of recombinant mGluR1a receptor expressed in CHO cells
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 295.38, ALogP 3.48, HBA 4, HBD 1, PSA 68.39, QED 0.84
Compound (SMILES): COCCNC(=O)c1[nH]cc(C(=O)O[C@@H](C)C(C)(C)C)c1C
InChIKey: BDFFYNNARNJZMD-NSHDSACASA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of recombinant mGluR1a receptor expressed in CHO cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 310.39, ALogP 2.29, HBA 4, HBD 2, PSA 80.42, QED 0.62
Compound (SMILES): CCOC(=O)c1[nH]cc(C(=O)OC2CC3CCC2C3)c1C
InChIKey: OADZOHBDSYHZTK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of recombinant mGluR1a receptor expressed in CHO cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.35, ALogP 2.85, HBA 4, HBD 1, PSA 68.39, QED 0.87
Compound (SMILES): CC(=O)NCCCCNC(=O)c1[nH]cc(C(=O)OC2CC3CCC2C3)c1C
InChIKey: GKVZLYPVWDZDLN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of recombinant mGluR1a receptor expressed in CHO cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.47, ALogP 2.31, HBA 4, HBD 3, PSA 100.29, QED 0.48
Compound (SMILES): COCCNC(=O)c1[nH]cc(C(=O)OC2CC3CCC2C3)c1C
InChIKey: CWXZLJAAOACKQS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of recombinant mGluR1a receptor expressed in CHO cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.39, ALogP 2.04, HBA 4, HBD 2, PSA 80.42, QED 0.62
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)OC2CC3CCC2C3)c1C
InChIKey: PJTVUMGMCJDNJZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of recombinant mGluR1a receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 305.37, ALogP 3.15, HBA 4, HBD 1, PSA 68.39, QED 0.87
Compound (SMILES): CC(=O)NCCCCNC(=O)c1[nH]c(C)c(C(=O)OC2CC3CCC2C3)c1C
InChIKey: YUCQEDZULBKWMG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of recombinant mGluR1a receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 2.62, HBA 4, HBD 3, PSA 100.29, QED 0.47
Compound (SMILES): COCCNC(=O)c1[nH]c(C)c(C(=O)OC2CC3CCC2C3)c1C
InChIKey: FWRUVQJJRZNKPE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of recombinant mGluR1a receptor expressed in CHO cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 334.42, ALogP 2.35, HBA 4, HBD 2, PSA 80.42, QED 0.62
Compound (SMILES): COCCNC(=O)c1[nH]cc(C(=O)NC2CC3CCC2C3)c1C
InChIKey: ZGHSQNBEJOFYHM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of recombinant mGluR1a receptor expressed in CHO cells
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 1.62, HBA 3, HBD 3, PSA 83.22, QED 0.7
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]3(OCc4ccccc4)[C@@H](C=C(COC(=O)c4ccc(O)c(OC)c4)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1OCO2
InChIKey: ZNKMPMLXIZZWBH-BDNDQWHVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in human HEK293 cells
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 616.71, ALogP 5.06, HBA 9, HBD 2, PSA 120.75, QED 0.31
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]3(OCc4ccccc4)[C@@H](C=C(COC(=O)CCc4ccc(O)c(OC)c4)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1OCO2
InChIKey: GCBQDCJPEXCORM-YFCLQSEZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in human HEK293 cells
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 644.76, ALogP 5.38, HBA 9, HBD 2, PSA 120.75, QED 0.26
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]3(OCc4ccccc4)[C@@H](C=C(COC(=O)/C=C/c4ccc(O)c(OC)c4)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1OCO2
InChIKey: DHUQZWPGPBZOEM-HEONOSGFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in human HEK293 cells
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 642.75, ALogP 5.46, HBA 9, HBD 2, PSA 120.75, QED 0.21
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]3(OCc4ccccc4)[C@@H](C=C(COC(=O)c4ccccc4)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1OCO2
InChIKey: JHOOCSCMNNFKSE-UYCPPTJOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in human HEK293 cells
Measurement: EC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 570.68, ALogP 5.35, HBA 7, HBD 1, PSA 91.29, QED 0.35
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]3(OCc4ccccc4)[C@@H](C=C(COC(=O)Cc4ccccc4)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1OCO2
InChIKey: MYHPHCPRFZQRFH-LXBSFRJVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in human HEK293 cells
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 584.71, ALogP 5.28, HBA 7, HBD 1, PSA 91.29, QED 0.33
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]3(OCc4ccccc4)[C@@H](C=C(COC(=O)CCc4ccccc4)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1OCO2
InChIKey: JUXWPDASMXRYIV-IGGCKUBESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in human HEK293 cells
Measurement: EC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 598.74, ALogP 5.67, HBA 7, HBD 1, PSA 91.29, QED 0.29
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]3(OCc4ccccc4)[C@@H](C=C(COC(=O)/C=C/c4ccccc4)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1OCO2
InChIKey: ZFCQHVCDYJVAPV-ZVJULKMUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in human HEK293 cells
Measurement: EC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 596.72, ALogP 5.75, HBA 7, HBD 1, PSA 91.29, QED 0.24
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]3(OCc4ccccc4)[C@@H](C=C(COC(=O)c4cc(I)c(O)c(OC)c4)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1OCO2
InChIKey: WFOZJUJNAXEDNL-VSPBDSKBSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in human HEK293 cells
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 742.6, ALogP 5.67, HBA 9, HBD 2, PSA 120.75, QED 0.2
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]3(OCc4ccccc4)[C@@H](C=C(COC(=O)c4cc(OC)c(O)cc4I)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1OCO2
InChIKey: YRKHPRIXSNDBOP-NTKAHUIRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in human HEK293 cells
Measurement: EC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 742.6, ALogP 5.67, HBA 9, HBD 2, PSA 120.75, QED 0.2
Compound (SMILES): CC(C)S(=O)(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: WIFHHTCWNIKQKL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 547.55, ALogP 5.89, HBA 4, HBD 2, PSA 69.64, QED 0.37
Compound (SMILES): CNC(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: BIEVVYOAIBNIOD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 498.45, ALogP 5.5, HBA 3, HBD 3, PSA 64.6, QED 0.42
Compound (SMILES): CCNC(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: PEWJLCPHBNRFOD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 512.48, ALogP 5.89, HBA 3, HBD 3, PSA 64.6, QED 0.37
Compound (SMILES): OC1(c2ccccc2CN2CCOCC2)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: RHZKHGJODXMAPM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 511.49, ALogP 5.9, HBA 4, HBD 1, PSA 35.94, QED 0.45