lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine alpha4beta2 nAChR in rat cortical membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 361.45, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): COc1ccccc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: SOHSSKABZVMGBU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as inhibition of isoproterenol-induced cyclic AMP formation by HTRF assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 490.63, ALogP 4.37, HBA 8, HBD 2, PSA 79.74, QED 0.36
Compound (SMILES): COc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: LBELPNBKSBOXOB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as inhibition of isoproterenol-induced cyclic AMP formation by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.63, ALogP 4.37, HBA 8, HBD 2, PSA 79.74, QED 0.36
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1
InChIKey: CWZMHDVAIXMPTQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as inhibition of isoproterenol-induced cyclic AMP formation by HTRF assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 482.63, ALogP 4.12, HBA 9, HBD 3, PSA 90.74, QED 0.35
Compound (SMILES): Cn1c(SCCCN2CCC3CC3(c3ccc(C(F)(F)F)cc3)CC2)nnc1-c1ccnnc1
InChIKey: AYDQEBMCUGUQLW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 488.58, ALogP 4.83, HBA 7, HBD 0, PSA 59.73, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@]3(c4ccc(C(F)(F)F)cc4)CC23)n1C
InChIKey: VTGDLGOSPAKXEA-WMISUKIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 477.56, ALogP 4.99, HBA 7, HBD 1, PSA 68.77, QED 0.36
Compound (SMILES): O=C(CCCN1CCN(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1ccc(F)cc1
InChIKey: FMZYTGKVWBHUEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 456.61, ALogP 5.49, HBA 3, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c1
InChIKey: YJHBORBWSSPLGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 354.47, ALogP 4.23, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4ccccc4)O[C@@]1(C3)O2
InChIKey: MCIAOHYVDXDCLF-HLGBLHBBSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of [3H]PDBu binding to PKC gamma C1A peptide
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.59, ALogP 4.09, HBA 7, HBD 1, PSA 91.29, QED 0.49
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: LOOROOGJSWXTHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 473.06, ALogP 6.01, HBA 3, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): Cc1ccc(C)c(C(=O)CCCN2CCC(c3ccc(Cl)cc3)CC2)c1
InChIKey: PZBBMWTZUNRBLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 369.94, ALogP 5.8, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)c(NC)c3c2OCCO3)CC1
InChIKey: WKWADEWWLCVVLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human 5-HT1D receptor
Measurement: Ki = 1304 nM (pChEMBL 5.880000114440918)
Descriptors: MW 396.92, ALogP 3.82, HBA 6, HBD 1, PSA 60.03, QED 0.71
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccccc1F
InChIKey: LLFZUKMTOZHVQK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as inhibition of isoproterenol-induced cyclic AMP formation by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 478.59, ALogP 4.5, HBA 7, HBD 2, PSA 70.51, QED 0.39
Compound (SMILES): Cc1ccc(C)c(C(=O)CCCN2CCC(c3cc(C)ccc3C)CC2)c1
InChIKey: QPOPFNWPFQDIQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.55, ALogP 5.76, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cccc(O)c4)O[C@@]1(C3)O2
InChIKey: WQEXBJWFPAMSGJ-HLGBLHBBSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of [3H]PDBu binding to PKCepsilon C1B peptide
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 490.59, ALogP 3.8, HBA 8, HBD 2, PSA 111.52, QED 0.46
Compound (SMILES): O=C1C[C@H](CO)OC(=O)C[C@H]2CCC[C@]3(C[C@@H](C[C@@H](CCCCc4ccccc4)O3)O1)O2
InChIKey: WUXPTIWFTBYPCX-ANOZEODCSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of [3H]PDBu binding to PKC beta C1A peptide
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 446.54, ALogP 3.45, HBA 7, HBD 1, PSA 91.29, QED 0.53
Compound (SMILES): OCc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: DTOCXHSGGVEJTC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as inhibition of isoproterenol-induced cyclic AMP formation by HTRF assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 490.63, ALogP 3.85, HBA 8, HBD 3, PSA 90.74, QED 0.33
Compound (SMILES): Cc1csc2ncnc(N3CCC(NCC(O)COc4ccc(O)cc4)CC3)c12
InChIKey: UUQDFZFJDFMLHW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as inhibition of isoproterenol-induced cyclic AMP formation by HTRF assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 414.53, ALogP 2.7, HBA 8, HBD 3, PSA 90.74, QED 0.55
Compound (SMILES): O=C(NCCCCN1CCN(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1cc2ccccc2s1
InChIKey: HIGILHVUMICSAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 523.75, ALogP 6.12, HBA 4, HBD 1, PSA 35.58, QED 0.3
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCCNC(=O)c3cc4ccccc4s3)CC2)c1
InChIKey: CEGIBPCCIZOPHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.61, ALogP 4.85, HBA 4, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): CCCCN1CCC(COC(=O)c2ccc(N)c(OC)c2)CC1
InChIKey: DZZIAERGLDKTBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to human 5-HT1E receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.43, ALogP 2.95, HBA 5, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): Cl.c1ncc(N2CCCCC2)cc1OC[C@@H]1CCCN1
InChIKey: IDOUZEYJBFUWIZ-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta4
Measurement: Ki = 5670 nM (pChEMBL 5.25)
Descriptors: MW 261.37, ALogP 2.2, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): CN1CCC[C@H]1COc1cncc(N2CCCCC2)c1.Cl
InChIKey: HZVQTRYEIOBEDK-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta4
Measurement: Ki = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 275.4, ALogP 2.54, HBA 4, HBD 0, PSA 28.6, QED 0.84
Compound (SMILES): CN1CC[C@H]1COc1cncc(N2CCCCC2)c1.Cl
InChIKey: CEMOSJJEJIRTLD-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.37, ALogP 2.15, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): OC(CNC1CCN(c2ncnc3sccc23)CC1)COc1ccccc1
InChIKey: XLYXYLPVZZDCFZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as inhibition of isoproterenol-induced cyclic AMP formation by HTRF assay
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 384.51, ALogP 2.69, HBA 7, HBD 2, PSA 70.51, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc(C)ccc2C)CC1
InChIKey: AAYMNPGQEZYHNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.55, ALogP 3.64, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1ccc(C)c(C(=O)NCCCCN2CCN(c3cc(C)ccc3C)CC2)c1
InChIKey: MYGPMZFDKMFNEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 393.58, ALogP 4.25, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIKey: WXUUCRLKXQMWRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha E545K mutant
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 488.55, ALogP 2.78, HBA 9, HBD 2, PSA 117.63, QED 0.56
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YCUKGYWMYZBCGT-MJYKKNOESA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human recombinant N-terminal domain of maltase-glucoamylase after 60 mins by glucose oxidase assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.42, ALogP -5.38, HBA 11, HBD 7, PSA 208.04, QED 0.11
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: ATEIRTWZLSRKMU-QSNVPFCCSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human recombinant N-terminal domain of maltase-glucoamylase after 60 mins by glucose oxidase assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 315.36, ALogP -4.86, HBA 8, HBD 8, PSA 161.84, QED 0.22
Compound (SMILES): Cl.c1ncc(N2CCOCC2)cc1OC[C@@H]1CCCN1
InChIKey: NZEPETANRKGSQU-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta4
Measurement: Ki = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 263.34, ALogP 1.05, HBA 5, HBD 1, PSA 46.62, QED 0.88
Compound (SMILES): Cl.c1ncc(N2CCSCC2)cc1OC[C@@H]1CCCN1
InChIKey: HHQDUSVIBSDCDN-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha3beta2
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 279.41, ALogP 1.77, HBA 5, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): Cl.c1ncc(N2CCNCC2)cc1OC[C@@H]1CCCN1
InChIKey: RMDUFIUBSRNLAI-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta4
Measurement: Ki = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 262.36, ALogP 0.62, HBA 5, HBD 2, PSA 49.42, QED 0.83
Compound (SMILES): Cc1cc(C=C2C(=O)Nc3ccc(F)cc32)c2ccccc(OCCN3CCC[C@H]3CO)c1-2
InChIKey: ZAXCRUCBIGQULY-FQEVSTJZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta autophosphorylation by cell based Western blot analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 446.52, ALogP 4.57, HBA 4, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: SCTHKCGXMXTKHG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human serotonin transporter expressed in HEK 293 cells by scintillation proximity assay
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 415.54, ALogP 4.06, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(F)c(N)c3c2OCCO3)CC1
InChIKey: WLHFUBIRAHRPHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human 5-HT1D receptor
Measurement: Ki = 2856 nM (pChEMBL 5.539999961853027)
Descriptors: MW 366.43, ALogP 2.85, HBA 6, HBD 1, PSA 74.02, QED 0.62
Compound (SMILES): Cl.c1ccc2c(c1)CCN2c1cncc(OC[C@@H]2CCCN2)c1
InChIKey: VMFZGYJSWOVBAK-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat forebrain nAChR alpha4beta2
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 295.39, ALogP 2.91, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Cl.c1ccc2c(c1)CN(c1cncc(OC[C@@H]3CCCN3)c1)C2
InChIKey: JIMSLTDHRCUGSQ-NTISSMGPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta4
Measurement: Ki = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.39, ALogP 2.73, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Cl.c1ccc2c(c1)ccn2-c1cncc(OC[C@@H]2CCCN2)c1
InChIKey: JQCSLHYVXFUULS-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta4
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 293.37, ALogP 3.16, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OJOVBVONXDWCFW-CBHOWOPOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.67, ALogP -1.92, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-PMPSAXMXSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-XHSDSOJGSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-HRCADAONSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-BZUAXINKSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-ARFHVFGLSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-OWCLPIDISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-OAGGEKHMSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-JYJNAYRXSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): COC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc(C)c1C
InChIKey: QWJLSBVZIPARSG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.41, ALogP 1.65, HBA 7, HBD 3, PSA 108.35, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc(C)c1C
InChIKey: BDVUQICGEYYKJS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 355.44, ALogP 2.04, HBA 7, HBD 3, PSA 108.35, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)CC1SC(=N)NC1=O
InChIKey: APXUQHGXSMWLMY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 355.44, ALogP 1.98, HBA 7, HBD 3, PSA 108.35, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCCC2
InChIKey: LIWVOYWWTWAULV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 381.48, ALogP 2.3, HBA 7, HBD 3, PSA 108.35, QED 0.68
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: MXUDEADPGZWZCH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 274.19, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: VBQDZZHUUPHQGQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 302.24, ALogP 4.73, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZKFFJBXJJFDBJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 274.19, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C(C)(C)C
InChIKey: BJLKZFUZNNATGZ-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 253.77, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N1CCCCC1
InChIKey: LOWDJVQAZMFOLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 251.76, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccs1
InChIKey: JBABGZDZOMSKLX-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 211.33, ALogP 2.71, HBA 3, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(CNC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SYMAJWVHHBJSJV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 253.77, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(F)c1
InChIKey: CCGVLNAUEKVICK-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 223.29, ALogP 2.79, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Br)c1
InChIKey: GIDJZDYNVHMFAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.2, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: YDGOUEKZXBLUDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 219.33, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIKey: IELBAACIVCODPI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIKey: QYLKSFXBRALDIS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.2, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1
InChIKey: BMWDQBTXNBGORC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 219.33, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JYBXLCIZWPNCMU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 288.22, ALogP 4.34, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCN)cc3)nc21
InChIKey: BYRBUVTUGSOTSC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 483.36, ALogP 4.33, HBA 7, HBD 3, PSA 114.93, QED 0.38
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NCC(O)CO)cc3)nc21
InChIKey: XCYATSRJUCZIJR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 486.36, ALogP 3.81, HBA 8, HBD 4, PSA 112.3, QED 0.31
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc3)nc21
InChIKey: APGJWCRRERWKDQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 583.48, ALogP 5.9, HBA 8, HBD 3, PSA 127.24, QED 0.25
Compound (SMILES): CCc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: SQXJLEVGNHLDCC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 425.32, ALogP 5.61, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(COCC(O)CO)c3)nc21
InChIKey: XWTBASUJPOEBBZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 501.37, ALogP 3.92, HBA 8, HBD 3, PSA 109.5, QED 0.34
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: XCIWPOBMQAYXJN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 454.32, ALogP 5, HBA 6, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCO)cc3)nc21
InChIKey: HTZNZEKPDCTESZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 441.32, ALogP 4.58, HBA 6, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N)cc3)nc21
InChIKey: SATMQUWVFQUXMV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.28, ALogP 4.63, HBA 6, HBD 2, PSA 85.83, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: TUXQTYDDHNAJKZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.32, ALogP 5, HBA 6, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)nc21
InChIKey: APPAUNZXIPSWAS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 575.41, ALogP 2.22, HBA 11, HBD 5, PSA 159.19, QED 0.23
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1
InChIKey: KNXQEJUJQOZAKP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 523.42, ALogP 4.43, HBA 7, HBD 1, PSA 83.36, QED 0.43
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(I)cc3)nc21
InChIKey: OKPRPWYLQUKXFE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 523.16, ALogP 5.65, HBA 5, HBD 1, PSA 59.81, QED 0.35
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCl)cc3)nc21
InChIKey: XOVYHZSDUHWRJV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.76, ALogP 5.22, HBA 6, HBD 2, PSA 88.91, QED 0.38
Compound (SMILES): COC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc(C)c1C
InChIKey: QWJLSBVZIPARSG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.41, ALogP 1.65, HBA 7, HBD 3, PSA 108.35, QED 0.72
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)CC1SC(=N)NC1=O
InChIKey: APXUQHGXSMWLMY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 355.44, ALogP 1.98, HBA 7, HBD 3, PSA 108.35, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCCC2
InChIKey: LIWVOYWWTWAULV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.48, ALogP 2.3, HBA 7, HBD 3, PSA 108.35, QED 0.68
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(F)c(F)c1
InChIKey: JRPWUGPYWRJACU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 241.28, ALogP 2.92, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: MXUDEADPGZWZCH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 274.19, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: VBQDZZHUUPHQGQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 302.24, ALogP 4.73, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZKFFJBXJJFDBJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 274.19, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N1CCCCC1
InChIKey: LOWDJVQAZMFOLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 251.76, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(CNC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SYMAJWVHHBJSJV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 253.77, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(F)c1
InChIKey: CCGVLNAUEKVICK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 223.29, ALogP 2.79, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Br)c1
InChIKey: GIDJZDYNVHMFAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 284.2, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: YDGOUEKZXBLUDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 219.33, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIKey: IELBAACIVCODPI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIKey: QYLKSFXBRALDIS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 284.2, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1
InChIKey: BMWDQBTXNBGORC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 219.33, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JYBXLCIZWPNCMU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 288.22, ALogP 4.34, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(N)c3)nc21
InChIKey: LPJDSINAEJVSNX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 412.28, ALogP 4.63, HBA 6, HBD 2, PSA 85.83, QED 0.48
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCCC2
InChIKey: LIWVOYWWTWAULV-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 381.48, ALogP 2.3, HBA 7, HBD 3, PSA 108.35, QED 0.68
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(F)c(F)c1
InChIKey: JRPWUGPYWRJACU-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 241.28, ALogP 2.92, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(F)c(F)c1
InChIKey: JRPWUGPYWRJACU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 241.28, ALogP 2.92, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PGTPXIBBHIHMQS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 253.77, ALogP 3.69, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C
InChIKey: UYZAXUWVJGHEFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 211.69, ALogP 2.47, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PREYWAJYVTVVPE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 267.8, ALogP 4.08, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Cl)c1
InChIKey: RPHSTODYKZLNFU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 251.76, ALogP 3.44, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(F)c(F)c1
InChIKey: JRPWUGPYWRJACU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 241.28, ALogP 2.92, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1Cl
InChIKey: ABPSWEJOHYDZDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 253.77, ALogP 3.61, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1cc(C(=O)C(C)NC(C)(C)C)ccc1Br
InChIKey: PFEJBPNFLAFPKN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 298.22, ALogP 3.72, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PGTPXIBBHIHMQS-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 253.77, ALogP 3.69, HBA 2, HBD 1, PSA 29.1, QED 0.83