lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC3(CC2)OCCO3)cc2cn[nH]c12
InChIKey: MAQJAQXVASMLEV-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 587.68, ALogP 3.87, HBA 7, HBD 2, PSA 126.09, QED 0.46
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C)CC2)cc2cn[nH]c12
InChIKey: LGPJPEYOSHPRNS-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 556.71, ALogP 4.72, HBA 4, HBD 2, PSA 101.64, QED 0.46
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCCCC2)cc2cn[nH]c12
InChIKey: AUTQAANXFXOHQX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 529.64, ALogP 4.51, HBA 5, HBD 2, PSA 107.63, QED 0.51
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCCCC2)cc2cn[nH]c12
InChIKey: CQCUUUUUBQFHBT-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 542.68, ALogP 4.47, HBA 4, HBD 2, PSA 101.64, QED 0.48
Compound (SMILES): O=C1Nc2ccccc2C2(CCN(C(=O)CC(Cc3ccc4[nH]ncc4c3)C(=O)N3CCC(N4CCCCC4)CC3)CC2)O1
InChIKey: CKYJFRMGHIKMOC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 598.75, ALogP 4.67, HBA 6, HBD 2, PSA 110.87, QED 0.43
Compound (SMILES): O=C(CC(Cc1ccc2[nH]ncc2c1)C(=O)N1CCC2(CC1)OCCO2)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: KIQBAKVXBSIOOL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 586.69, ALogP 3.52, HBA 6, HBD 2, PSA 120.1, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2C2(CCN(C(=O)CC(Cc3ccc4[nH]ncc4c3)C(=O)N3CCC4(CC3)OCCO4)CC2)O1
InChIKey: KGYKKGCCBVALFG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 573.65, ALogP 3.56, HBA 7, HBD 2, PSA 126.09, QED 0.48
Compound (SMILES): Cc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: BIXIUWBEHSVRHZ-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 625.82, ALogP 4.94, HBA 5, HBD 2, PSA 104.88, QED 0.39
Compound (SMILES): Cc1cc(C[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: BIXIUWBEHSVRHZ-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 625.82, ALogP 4.94, HBA 5, HBD 2, PSA 104.88, QED 0.39
Compound (SMILES): Cc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: JEMFIEOMEUZLBA-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 643.81, ALogP 5.07, HBA 5, HBD 2, PSA 104.88, QED 0.37
Compound (SMILES): Cc1cc(C[C@H](CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: JEMFIEOMEUZLBA-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 643.81, ALogP 5.07, HBA 5, HBD 2, PSA 104.88, QED 0.37
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(NC(=O)OC(C)(C)C)cc(C(F)(F)F)c1
InChIKey: RJVIOWALVXBBFB-DQEYMECFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 594.68, ALogP 5.43, HBA 6, HBD 5, PSA 128.79, QED 0.21
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(NC(=O)NCC)cc(C(F)(F)F)c1
InChIKey: LJOSKDWMASSFAZ-ZEQRLZLVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 565.64, ALogP 4.23, HBA 5, HBD 6, PSA 131.59, QED 0.2
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(C(F)(F)F)ccc1OC
InChIKey: KXWNTVQCYZNJRZ-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 509.57, ALogP 4.1, HBA 5, HBD 4, PSA 99.69, QED 0.32
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(OC)cc(C(F)(F)F)c1
InChIKey: XXSYYROUPIQINM-GOTSBHOMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 509.57, ALogP 4.1, HBA 5, HBD 4, PSA 99.69, QED 0.32
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(Br)cc(C(F)(F)F)c1
InChIKey: DKIKCGFJJHVGPK-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 558.44, ALogP 4.85, HBA 4, HBD 4, PSA 90.46, QED 0.3
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RCXKRWNMYYQZCZ-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 547.54, ALogP 5.11, HBA 4, HBD 4, PSA 90.46, QED 0.23
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(C(=O)NCC)cc(C(F)(F)F)c1
InChIKey: JLXFZPHKYALBNN-ZEQRLZLVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 550.62, ALogP 3.84, HBA 5, HBD 5, PSA 119.56, QED 0.24
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)Cc1nc2c(C(F)(F)F)cccc2[nH]1
InChIKey: XKGNTVGYEDLOEC-SFTDATJTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 476.54, ALogP 4.18, HBA 4, HBD 4, PSA 90.04, QED 0.35
Compound (SMILES): CCC[C@H](O)[C@H](CN(C)Cc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIKey: BVWJBXPYCNRVLJ-UIOOFZCWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 593.69, ALogP 4.36, HBA 5, HBD 5, PSA 122.8, QED 0.24
Compound (SMILES): CCC[C@H](O)[C@H](CN(Cc1ccc(C)cc1C)C(C)C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIKey: NAEPLFSVLMJEKM-NSOVKSMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 621.75, ALogP 5.14, HBA 5, HBD 5, PSA 122.8, QED 0.2
Compound (SMILES): CCC[C@H](OC)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N
InChIKey: KLPGONLPFCFALU-GOTSBHOMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 508.59, ALogP 3.72, HBA 5, HBD 4, PSA 105.48, QED 0.33
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)N1CC[C@H](NC(=O)c2cc(N)cc(C(F)(F)F)c2)C1=O
InChIKey: PYYIJYWVDCWCQF-HJOGWXRNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 520.6, ALogP 3.55, HBA 5, HBD 4, PSA 107.69, QED 0.36
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)N1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2N)C1=O
InChIKey: IGFGNGGGTCLIPB-HJOGWXRNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 520.6, ALogP 3.55, HBA 5, HBD 4, PSA 107.69, QED 0.36
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)N1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)C1=O
InChIKey: FIEWONGMXHAGRE-QKDODKLFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 620.71, ALogP 5.32, HBA 6, HBD 4, PSA 120, QED 0.27
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)N1CC[C@@H](NC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)C1=O
InChIKey: FIEWONGMXHAGRE-PVHODMMVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 620.71, ALogP 5.32, HBA 6, HBD 4, PSA 120, QED 0.27
Compound (SMILES): O=C(/C=C/C=C/c1ccc(O)c(O)c1)N1CCCCC1
InChIKey: ZSGNXVFMAMFAQY-YPCIICBESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.33, ALogP 2.68, HBA 3, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C=C/C(=O)N2CCCCC2)cc1OC(C)=O
InChIKey: FRTBVNGOQKIFQJ-KBXRYBNXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.41, ALogP 3.12, HBA 5, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): CCOC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: KQDXOQJALDYLMO-GGWOSOGESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 246.26, ALogP 2.55, HBA 4, HBD 0, PSA 44.76, QED 0.47
Compound (SMILES): O=C(C1C=CC(c2ccc3c(c2)OCO3)C(/C=C/c2ccc3c(c2)OCO3)C1C(=O)N1CCCCC1)N1CCCCC1
InChIKey: ZUHSRZLUGOUPFT-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 570.69, ALogP 5.38, HBA 6, HBD 0, PSA 77.54, QED 0.45
Compound (SMILES): CCCNC(=O)CCCCc1ccc2c(c1)OCO2
InChIKey: BFZBWOAXKFBPAD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.34, ALogP 2.65, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCCCNC(=O)CCCCc1ccc2c(c1)OCO2
InChIKey: YTOOMKJALGXNCQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 16080 nM (pChEMBL 4.789999961853027)
Descriptors: MW 277.36, ALogP 3.04, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CN1CCN(C(=O)CCCCc2ccc3c(c2)OCO3)CC1
InChIKey: CSHXRRXPDIERTP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.39, ALogP 1.9, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): COC(=O)CCCCc1ccc2c(c1)OCO2
InChIKey: BPTGDQHLMKVBQQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 236.27, ALogP 2.3, HBA 4, HBD 0, PSA 44.76, QED 0.58
Compound (SMILES): CCOC(=O)CCCCc1ccc2c(c1)OCO2
InChIKey: IUGNSWHLJPFTJF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 250.29, ALogP 2.69, HBA 4, HBD 0, PSA 44.76, QED 0.57
Compound (SMILES): CNc1nnc(Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)s1
InChIKey: WZIDKJKMKMKBMO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 99100 nM (pChEMBL 4)
Descriptors: MW 368.42, ALogP 2.23, HBA 9, HBD 1, PSA 98.73, QED 0.58
Compound (SMILES): CCNc1nnc(Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)s1
InChIKey: GWOZCKNTUOJLEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.45, ALogP 2.62, HBA 9, HBD 1, PSA 98.73, QED 0.55
Compound (SMILES): Cc1noc2c(Cc3ccccc3)nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c12
InChIKey: PMQCAEHTHMQRHQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.49, ALogP 3.93, HBA 9, HBD 1, PSA 98.73, QED 0.44
Compound (SMILES): CNc1nnc(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)s1
InChIKey: QUAKYPDJWYQIGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 413.42, ALogP 2.13, HBA 11, HBD 1, PSA 141.87, QED 0.37
Compound (SMILES): CCNc1nnc(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)s1
InChIKey: GNUDVCVLSQWNLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 427.45, ALogP 2.52, HBA 11, HBD 1, PSA 141.87, QED 0.35
Compound (SMILES): Cc1noc2c(Cc3ccc([N+](=O)[O-])cc3)nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c12
InChIKey: RHRCRBLQCAWGCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 475.49, ALogP 3.84, HBA 11, HBD 1, PSA 141.87, QED 0.27
Compound (SMILES): CNc1nnc(Cn2nc(Cc3ccc(OC)cc3)c3onc(C)c3c2=O)s1
InChIKey: WFMLRFLLZNEXJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 398.45, ALogP 2.23, HBA 10, HBD 1, PSA 107.96, QED 0.53
Compound (SMILES): CCNc1nnc(Cn2nc(Cc3ccc(OC)cc3)c3onc(C)c3c2=O)s1
InChIKey: GDHMGLCXYGJRSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.48, ALogP 2.62, HBA 10, HBD 1, PSA 107.96, QED 0.49
Compound (SMILES): COc1ccc(Cc2nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c3c(C)noc23)cc1
InChIKey: UERBDHSITOFBTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.52, ALogP 3.94, HBA 10, HBD 1, PSA 107.96, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1ccnn1
InChIKey: YVPVVMYVUCYNPA-IBVKSMDESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@H]1C[C@H](Cc2ccc(F)cc2)CN1C(=O)Cn1ccnn1
InChIKey: YVPVVMYVUCYNPA-RXFWQSSRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1nccn1
InChIKey: ACUYMTWKMROFBQ-IBVKSMDESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): COc1cccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1
InChIKey: TZGJSWWPNARXQC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity at human CFTR delta F508 mutant expressed in forskolin-stimulated FRT cells assessed as increase in iodine influx measured as decrease in YFP fluorescence after 18 to 24 hrs at 37 degC in presence of genistein
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.44, ALogP 3.57, HBA 5, HBD 2, PSA 87.04, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1
InChIKey: MTPRKXFOFPRHJE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity at human CFTR delta F508 mutant expressed in forskolin-stimulated FRT cells assessed as increase in iodine influx measured as decrease in YFP fluorescence after 18 to 24 hrs at 37 degC in presence of genistein
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 374.44, ALogP 3.57, HBA 5, HBD 2, PSA 87.04, QED 0.64
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCNC(=O)c3ccccn3)nc2c1
InChIKey: PZYQTQKPRYQVQP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 345.41, ALogP 2.96, HBA 5, HBD 2, PSA 90.7, QED 0.69
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCNC(=O)c3cccnc3)nc2c1
InChIKey: RUXAWWDGRQWQHO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity at human CFTR delta F508 mutant expressed in forskolin-stimulated FRT cells assessed as increase in iodine influx measured as decrease in YFP fluorescence after 18 to 24 hrs at 37 degC in presence of genistein
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 345.41, ALogP 2.96, HBA 5, HBD 2, PSA 90.7, QED 0.69
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCNC(=O)c3ccncc3)nc2c1
InChIKey: NHEFELIQQRRHSB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity at human CFTR delta F508 mutant expressed in forskolin-stimulated FRT cells assessed as increase in iodine influx measured as decrease in YFP fluorescence after 18 to 24 hrs at 37 degC in presence of genistein
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 345.41, ALogP 2.96, HBA 5, HBD 2, PSA 90.7, QED 0.69
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCNC(=O)c3ccccc3)nc2c1
InChIKey: KSGJIDGCGBRSGU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 3.57, HBA 4, HBD 2, PSA 77.81, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c(OC)c1
InChIKey: PGVIXQMMPVKAIF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity at human CFTR delta F508 mutant expressed in forskolin-stimulated FRT cells assessed as increase in iodine influx measured as decrease in YFP fluorescence after 18 to 24 hrs at 37 degC in presence of genistein
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 404.47, ALogP 3.58, HBA 6, HBD 2, PSA 96.27, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1OC
InChIKey: KTUNBPNLTJXYAD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity at human CFTR delta F508 mutant expressed in forskolin-stimulated FRT cells assessed as increase in iodine influx measured as decrease in YFP fluorescence after 18 to 24 hrs at 37 degC in presence of genistein
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.47, ALogP 3.58, HBA 6, HBD 2, PSA 96.27, QED 0.58
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCNC(=O)c3cnccn3)nc2c1
InChIKey: LQJAOQWLRLSANK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity at human CFTR delta F508 mutant expressed in forskolin-stimulated FRT cells assessed as increase in iodine influx measured as decrease in YFP fluorescence after 18 to 24 hrs at 37 degC in presence of genistein
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 346.39, ALogP 2.36, HBA 6, HBD 2, PSA 103.59, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)nc1
InChIKey: DUGHXWXYQIZOED-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity at human CFTR delta F508 mutant expressed in forskolin-stimulated FRT cells assessed as increase in iodine influx measured as decrease in YFP fluorescence after 18 to 24 hrs at 37 degC in presence of genistein
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 375.43, ALogP 2.97, HBA 6, HBD 2, PSA 99.93, QED 0.64
Compound (SMILES): COc1cccc(OC)c1C(=O)NCCNc1nc2cc(C)cc(C)c2cc1C#N
InChIKey: VWRLBIFOCRNTBJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity at human CFTR delta F508 mutant expressed in forskolin-stimulated FRT cells assessed as increase in iodine influx measured as decrease in YFP fluorescence after 18 to 24 hrs at 37 degC in presence of genistein
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 404.47, ALogP 3.58, HBA 6, HBD 2, PSA 96.27, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2nc3cc(C)cc(C)c3cc2C#N)CC1
InChIKey: QWIUUIXDQZTQHZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 400.48, ALogP 3.69, HBA 5, HBD 0, PSA 69.46, QED 0.67
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(N3CCN(C(=O)c4ccccn4)CC3)nc2c1
InChIKey: SMQZMQWYDWHNGJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 3.08, HBA 5, HBD 0, PSA 73.12, QED 0.69
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(N3CCN(C(=O)c4cccnc4)CC3)nc2c1
InChIKey: GEFLKWYWRUMWNJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 3.08, HBA 5, HBD 0, PSA 73.12, QED 0.69
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(N3CCN(C(=O)c4ccncc4)CC3)nc2c1
InChIKey: MCVFWOGXKBOEBO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 3.08, HBA 5, HBD 0, PSA 73.12, QED 0.69
Compound (SMILES): COc1cccc(C(=O)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)c1
InChIKey: USKYNINTKSHKHY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity at human CFTR delta F508 mutant expressed in forskolin-stimulated FRT cells assessed as increase in iodine influx measured as decrease in YFP fluorescence after 18 to 24 hrs at 37 degC in presence of genistein
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 388.47, ALogP 3.96, HBA 5, HBD 2, PSA 87.04, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1
InChIKey: RPNHJJRGSMAQRU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity at human CFTR delta F508 mutant expressed in forskolin-stimulated FRT cells assessed as increase in iodine influx measured as decrease in YFP fluorescence after 18 to 24 hrs at 37 degC in presence of genistein
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 388.47, ALogP 3.96, HBA 5, HBD 2, PSA 87.04, QED 0.6
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)c3ccccn3)nc2c1
InChIKey: SZBKUTOVHBZBGD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 3.35, HBA 5, HBD 2, PSA 90.7, QED 0.66
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)c3cccnc3)nc2c1
InChIKey: MSMXCDGAYITCKN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity at human CFTR delta F508 mutant expressed in forskolin-stimulated FRT cells assessed as increase in iodine influx measured as decrease in YFP fluorescence after 18 to 24 hrs at 37 degC in presence of genistein
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 359.43, ALogP 3.35, HBA 5, HBD 2, PSA 90.7, QED 0.66
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)c3ccncc3)nc2c1
InChIKey: JQQWJSIMDNDVJJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity at human CFTR delta F508 mutant expressed in forskolin-stimulated FRT cells assessed as increase in iodine influx measured as decrease in YFP fluorescence after 18 to 24 hrs at 37 degC in presence of genistein
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.43, ALogP 3.35, HBA 5, HBD 2, PSA 90.7, QED 0.66
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1
InChIKey: UQOAIOXRQHVEGJ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.47, ALogP 4.7, HBA 5, HBD 2, PSA 70.15, QED 0.48
Compound (SMILES): CN1CCN(c2nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c3ccccc3n2)CC1
InChIKey: CZQZJMIYJDYTFZ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 3037 nM (pChEMBL 5.519999980926514)
Descriptors: MW 470.55, ALogP 4.39, HBA 6, HBD 2, PSA 73.39, QED 0.44
Compound (SMILES): CCNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1
InChIKey: WVCVWOPBLAPLQC-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 415.47, ALogP 5.07, HBA 5, HBD 3, PSA 78.94, QED 0.39
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCC(=O)N3CCN(C(=O)CCC(=O)NN4c5ccc(Cl)cc5N=C(N5CCN(C)CC5)c5ccccc54)CC3)c3ccccc32)CC1
InChIKey: YWAYCGMRQTZKTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 1617 nM (pChEMBL 5.789999961853027)
Descriptors: MW 933.95, ALogP 5.54, HBA 12, HBD 2, PSA 142.98, QED 0.23
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCCC(=O)N3CCN(C(=O)CCCC(=O)N4CCN(C(=O)CCCC(=O)NN5c6ccc(Cl)cc6N=C(N6CCN(C)CC6)c6ccccc65)CC4)CC3)c3ccccc32)CC1
InChIKey: JIMCDCVSQCCLFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 2633 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1144.22
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCC(=O)OCCOC(=O)CCC(=O)NN3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: LRLXFJXJJIVVFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 2412 nM (pChEMBL 5.619999885559082)
Descriptors: MW 909.88, ALogP 5.96, HBA 14, HBD 2, PSA 154.96, QED 0.13
Compound (SMILES): CCCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: YGRWOMWURHIOOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 524.15, ALogP 6.74, HBA 5, HBD 2, PSA 59.97, QED 0.3
Compound (SMILES): O=C(CCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: DBYROHXTWXIWAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 849.91, ALogP 7.77, HBA 10, HBD 4, PSA 119.94, QED 0.1
Compound (SMILES): O=C(CCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: DATNAXXQOLNOOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 877.97, ALogP 8.55, HBA 10, HBD 4, PSA 119.94, QED 0.09
Compound (SMILES): O=C(CCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: PAFFIIDFWMXKOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 906.02, ALogP 9.33, HBA 10, HBD 4, PSA 119.94, QED 0.08
Compound (SMILES): O=C(CCCCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: YNYUMHQXDBPDJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 934.07, ALogP 10.11, HBA 10, HBD 4, PSA 119.94, QED 0.07
Compound (SMILES): O=C(CCCCCCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: CYUPYMRELPZOGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 962.13, ALogP 10.89, HBA 10, HBD 4, PSA 119.94, QED 0.06
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: WJTVEGPKKNCRPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1018.24
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIKey: ZGSXEXBYLJIOGF-IDPBPBMLSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.45, ALogP 3.8, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): COc1ccc(-n2c(SCc3nc(-c4ccccc4)no3)nnc2-c2ccncc2)cc1
InChIKey: OPXUZDOALWXAIC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.5, ALogP 4.68, HBA 9, HBD 0, PSA 91.75, QED 0.34
Compound (SMILES): Fc1ccc(-c2nnc(SCc3nc(-c4ccccc4)no3)n2-c2ccccc2)cc1
InChIKey: UJQWCBANYGKWRO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.48, ALogP 5.42, HBA 7, HBD 0, PSA 69.63, QED 0.34
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccnc2)S1
InChIKey: TXSRCDFKQZSXES-DAXSKMNVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 206.23, ALogP 1.41, HBA 4, HBD 1, PSA 59.06, QED 0.71
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1
InChIKey: GVNZBVMCFWWQMS-GZTJUZNOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.38, ALogP 3.42, HBA 5, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1
InChIKey: BXIQSSYWDJBGQJ-GZTJUZNOSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.38, ALogP 3.12, HBA 6, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1
InChIKey: TTZIAKNUUKCNGO-MHWRWJLKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 325.35, ALogP 3.02, HBA 7, HBD 1, PSA 86.21, QED 0.35
Compound (SMILES): COc1c(Br)c(Br)c(Cc2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c1OC
InChIKey: PGGHXQFHMLFNKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 32720 nM (pChEMBL 4.489999771118164)
Descriptors: MW 761.72, ALogP 7.89, HBA 4, HBD 0, PSA 36.92, QED 0.28
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@]4(O)CC[C@@]5(OC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: NOOSMRUESWMKBO-VHQPJYBDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 355.43, ALogP 1.73, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@]4(O)CC[C@@]5(NC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XAAWZHLHPCGXBT-VHQPJYBDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 354.45, ALogP 1.3, HBA 5, HBD 3, PSA 64.96, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(O)C=N2
InChIKey: BCCHLIMVXZLMOY-VHQPJYBDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 352.43, ALogP 1.78, HBA 5, HBD 2, PSA 65.29, QED 0.85
Compound (SMILES): CN1C[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JYVAQTSEZVTQIM-DENWASCKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 368.48, ALogP 1.64, HBA 5, HBD 2, PSA 56.17, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1C[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RRUDDVDCNHNILM-PDKZSJQVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 458.56, ALogP 2.85, HBA 5, HBD 2, PSA 73.24, QED 0.74
Compound (SMILES): O=C(C1CC1)N1C[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: FDYFRFFIRKUZRA-HMXZAHMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 9.91 nM (pChEMBL 8)
Descriptors: MW 422.53, ALogP 1.95, HBA 5, HBD 2, PSA 73.24, QED 0.78
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@]4(O)CC[C@]5([C@@H](C2)N(CC2CC2)CC[C@]315)N(CC1CC1)C4
InChIKey: XOVSUFKCZGEYRL-FRJZNQBJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 408.54, ALogP 2.42, HBA 5, HBD 2, PSA 56.17, QED 0.8
Compound (SMILES): CN[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: JCMNPSBWOAUGMX-MBPVOVBZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 354.45, ALogP 1.75, HBA 5, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)[C@H]1O[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: YYNRSCGPLWDLNI-SXYWCRSPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from guinea pig forebrain mu opioid receptor
Measurement: Ki = 0.212 nM (pChEMBL 9.670000076293945)
Descriptors: MW 474.56, ALogP 2.73, HBA 6, HBD 3, PSA 91.26, QED 0.63
Compound (SMILES): CC(C)(C)S(=O)(=O)N[C@H]1CC[C@H](C(=O)Nc2ccc(C(F)(F)F)cn2)CC1
InChIKey: WGEWUYACXPEFPO-AULYBMBSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 407.46, ALogP 3.32, HBA 4, HBD 2, PSA 88.16, QED 0.8
Compound (SMILES): Cc1nc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: WSQRHGLVKRDKCU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 425.92, ALogP 3.36, HBA 6, HBD 1, PSA 70.59, QED 0.68
Compound (SMILES): Cc1nc(N2CCN(CC(C)(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: AADREHBCWGMZDZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 482.03, ALogP 4.78, HBA 6, HBD 1, PSA 70.59, QED 0.55
Compound (SMILES): Cc1nc(N2CCN(C3CC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: UTBWIQIRDBYWQO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.96, ALogP 3.89, HBA 6, HBD 1, PSA 70.59, QED 0.61
Compound (SMILES): Cc1nc(N2CCN(C3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: CWQVPDXDLVYEED-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 480.01, ALogP 4.67, HBA 6, HBD 1, PSA 70.59, QED 0.55
Compound (SMILES): Cc1nc(N2CCN(C3CCOCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: XGXJKBWNQUIOCN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 496.01, ALogP 3.91, HBA 7, HBD 1, PSA 79.82, QED 0.55