lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Nc1ncc(CC2CCOCC2)cc1Oc1ccnn1C(C)C
InChIKey: FBTCWQQXHRRGIV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 373.46, ALogP 3.37, HBA 6, HBD 2, PSA 90.3, QED 0.81
Compound (SMILES): CCn1nc(COC)cc1Oc1cc(CC2CCOCC2)cnc1NC(=O)NC
InChIKey: KFKCBULZNJTIAH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 403.48, ALogP 2.96, HBA 7, HBD 2, PSA 99.53, QED 0.7
Compound (SMILES): CCn1nccc1Oc1cc(C[C@H]2CC[C@H](O)CC2)cnc1NC(=O)NC
InChIKey: TVECBCSUBQOPBW-CTYIDZIISA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 373.46, ALogP 2.94, HBA 6, HBD 3, PSA 101.3, QED 0.72
Compound (SMILES): CCn1nccc1Oc1cc(C[C@H]2CC[C@@H](O)CC2)cnc1NC(=O)NC
InChIKey: TVECBCSUBQOPBW-OTVXOJSOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 373.46, ALogP 2.94, HBA 6, HBD 3, PSA 101.3, QED 0.72
Compound (SMILES): CCn1nccc1Oc1cc(C[C@H]2CC[C@](C)(O)CC2)cnc1NC(=O)NC
InChIKey: PWPGDNXSBLRVKY-OYOVHJISSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.48, ALogP 3.33, HBA 6, HBD 3, PSA 101.3, QED 0.71
Compound (SMILES): CCn1nccc1Oc1cc(C[C@H]2CC[C@@](C)(O)CC2)cnc1NC(=O)NC
InChIKey: PWPGDNXSBLRVKY-LDTOLXSISA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 387.48, ALogP 3.33, HBA 6, HBD 3, PSA 101.3, QED 0.71
Compound (SMILES): CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PPQAVRDOPVZEBU-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) after 1 hr by Z'-LYTE kinase assay in presence of 75 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.36, ALogP 3.1, HBA 3, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): O=c1ccc(Br)c2n1C[C@H]1CNC[C@@H]2C1
InChIKey: QGUJDQNVLMZXLT-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of alpha4beta2* nAChR high affinity site (unknown origin) expressed in xenopus oocytes by electrophysiology method
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(-c2ccc(OC)cc2)n[nH]1
InChIKey: AYQAIVDVNTXQCJ-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to human ghrelin receptor by receptor binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.65, ALogP 3.81, HBA 6, HBD 2, PSA 100.21, QED 0.36
Compound (SMILES): CN1CCN([C@@H](C(=O)NNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2Cl)CC1
InChIKey: XZVJAUMCDJYQOX-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity against human ghrelin receptor by FLIPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 494.87, ALogP 4.81, HBA 4, HBD 2, PSA 47.61, QED 0.46
Compound (SMILES): O=C(NNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](c1cccnc1)N1CCN2CCC[C@@H]2C1
InChIKey: QNOSCJDGJKVFJR-RTBURBONSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity against human ghrelin receptor by FLIPR assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.45, ALogP 4.08, HBA 5, HBD 2, PSA 60.5, QED 0.49
Compound (SMILES): CC(NC(=O)N(Cc1ccccc1Cl)C1CCN(C)CC1)c1cccc(Cl)c1Cl
InChIKey: SSFCXHLLLCWVRC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity against human ghrelin receptor by FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 454.83, ALogP 6.01, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): COc1nc2ccc(C(O)(c3sc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: XWZQGKUMJPPPFZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human wild type RORgammat ligand binding domain expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 574.03, ALogP 5.99, HBA 8, HBD 1, PSA 85.95, QED 0.27
Compound (SMILES): N[C@@H](Cc1ccc([N+](=O)[O-])cc1CCC(=O)O)C(=O)O
InChIKey: BMICDGSEEDVSSF-JTQLQIEISA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.25, ALogP 0.57, HBA 5, HBD 3, PSA 143.76, QED 0.49
Compound (SMILES): Nc1ccc(C[C@H](N)C(=O)O)c(CCC(=O)O)c1
InChIKey: OWBDWFBFPWPEAS-JTQLQIEISA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 0.24, HBA 4, HBD 4, PSA 126.64, QED 0.54
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: PJDSLCIRDJUODW-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 298.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 469.49, ALogP 3.81, HBA 4, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): O=C(NS(=O)(=O)C1CC1)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: BYLUJZQLLGLWAF-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 244.4 nM (pChEMBL 6.610000133514404)
Descriptors: MW 495.52, ALogP 4.34, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: PDTUDXQJKQVCPQ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 531.56, ALogP 5.24, HBA 4, HBD 2, PSA 95.58, QED 0.47
Compound (SMILES): O=C(O)C(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: BSPBEMOWEFCYBC-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 233.7 nM (pChEMBL 6.630000114440918)
Descriptors: MW 301.26, ALogP 2.5, HBA 2, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): O=C(O)CC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: HRKBIRSQOYQRCA-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 315.29, ALogP 2.89, HBA 2, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): O=C(O)CCC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: KULRRGIAQANESH-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 329.32, ALogP 3.28, HBA 2, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): O=C(O)C1CCCN1C(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: ZIHYPADJFCDURR-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 370.37, ALogP 3.55, HBA 2, HBD 1, PSA 60.85, QED 0.87
Compound (SMILES): CN(CCOc1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C(=O)O
InChIKey: OHPJJMHYSRRCBK-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 382.34, ALogP 3.95, HBA 3, HBD 2, PSA 78.87, QED 0.79
Compound (SMILES): CN(CCOc1ccc(Cl)cc1C(C)(C)C)C(=O)Nc1ccccc1C(=O)O
InChIKey: ABVXFUIMBDWVRP-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 404.89, ALogP 4.88, HBA 3, HBD 2, PSA 78.87, QED 0.72
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: MBKIFLFRYIEMRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1C
InChIKey: VLHYFLPLTQFSPU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 405.54, ALogP 4.38, HBA 4, HBD 1, PSA 48.72, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cc2ccccc2o1
InChIKey: CAWFRCMJYFIMLP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.49, ALogP 3.77, HBA 4, HBD 1, PSA 48.72, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)n1
InChIKey: VWNMUULEHNRJQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 403.53, ALogP 3.27, HBA 5, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ncccn2)CC1)c1cc2ccccc2cn1
InChIKey: IKIWWXGJBAISGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.49, ALogP 2.36, HBA 6, HBD 1, PSA 74.25, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2cnc3ccccc3c2)CC1)c1cc2ccccc2cn1
InChIKey: YPKNRVSBLNMPFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 439.56, ALogP 4.12, HBA 5, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(F)c2)CC1)c1cc2ccccc2cn1
InChIKey: AJIGPZIDDACLTM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.51, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(F)cc2)CC1)c1cc2ccccc2cn1
InChIKey: RKLDGOMILCFJDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.51, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(O)cc2)CC1)c1cc2ccccc2cn1
InChIKey: PEJKTDOJOAMLDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 404.51, ALogP 3.27, HBA 5, HBD 2, PSA 68.7, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc2ccccc2n1
InChIKey: QOYFIOFBKVQOQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4n3)CC2)c1
InChIKey: PAAUBDWPMHOPRI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 402.54, ALogP 3.88, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4n3)CC2)c1
InChIKey: KAXPLEDCXIAJCF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccn2)CC1)c1ccc2ccccc2n1
InChIKey: YDUOGPTWZPFZHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 2.96, HBA 5, HBD 1, PSA 61.36, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccccc2N1
InChIKey: CLTAQMJYOUARDB-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.55, ALogP 3.13, HBA 4, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)[C@H]3CCc4ccccc4N3)CC2)c1
InChIKey: GTISUCALIQQFFX-XMMPIXPASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 3412 nM (pChEMBL 5.46999979019165)
Descriptors: MW 406.57, ALogP 3.44, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccccc2N1
InChIKey: CLTAQMJYOUARDB-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.55, ALogP 3.13, HBA 4, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)[C@@H]3CCc4ccccc4N3)CC2)c1
InChIKey: GTISUCALIQQFFX-DEOSSOPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.57, ALogP 3.44, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc2ncccc2c1
InChIKey: OURPZJJZFFKVJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)n1
InChIKey: IQJMNZLVYKGIIF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.48, ALogP 2.72, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)n1
InChIKey: JZXUXPRHDPKHEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1ccccc1
InChIKey: MXPOQDYZUGUMLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 387.53, ALogP 4.17, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2cnc3ccccc3c2)CC1)c1ccccc1
InChIKey: UIIXJYGCNLZGHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 388.51, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: AYAGRFXLIOXRCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.45, ALogP 2.41, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)c1
InChIKey: HIHVVYZXHODHBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)n1
InChIKey: CHWNCWDZWSQLTG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.47, ALogP 2.12, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)n1
InChIKey: CXYBQVQGXXMVAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 1.82, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cccc(C)n3)CC2)c1
InChIKey: KUPPIFHNMMBQBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.51, ALogP 2.73, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cccnc1
InChIKey: OJEDMBNNWQTAKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.45, ALogP 2.41, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN=[N+]=[N-])C(N)=O
InChIKey: LWUHWHABBRUJHH-PMHRFVFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=[N+]=[N-])C(N)=O
InChIKey: ODNNSKWWOYPWAO-PMHRFVFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1052.26
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCN=[N+]=[N-])C(N)=O
InChIKey: XKDVAFONAIGHHA-PMHRFVFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1052.26
Compound (SMILES): CCCCCC[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CN=[N+]=[N-])C(N)=O
InChIKey: GMRAYQVDTHJHDB-ZRBRQIMBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1052.26
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: DIDFXWFVHNRNMN-PMHRFVFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: XSZXAQQQODZNFG-PMHRFVFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1052.26
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: IEQKKCKIIGHHAM-PMHRFVFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 1052.26
Compound (SMILES): CCCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: NQOHSNNZYWQEMU-ZRBRQIMBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1052.26
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCN=[N+]=[N-])C(N)=O
InChIKey: FAONKRMCZFSASU-PCYFNTAWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1038.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: NMYXFCWJVYVJBL-PCYFNTAWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 1038.23
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(N)=O
InChIKey: VYNGHUMPDYNLGJ-ZRBRQIMBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1083.27
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KXPGBMNMTKVKHX-ZRBRQIMBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cn(nn2)CCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KRBJCNKRJSCANK-PMHRFVFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCc2cn(nn2)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OGFCDQWHBMDEHB-PMHRFVFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCCc2cn(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YMFIKOFGKXEQLT-ZRBRQIMBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PIOLFYWBAQKAOU-PMHRFVFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCn2cc(nn2)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QILKOMANHAGCIP-PMHRFVFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCn2cc(nn2)CCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OKIOWNSFKRZTEZ-PMHRFVFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1Cn2cc(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PEHRFDFLAZQRNT-ZRBRQIMBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cn(nn2)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: WHCCJAAINZRHAM-PCYFNTAWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1034.2
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCn2cc(nn2)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: XUYPJACQMZDKJH-PCYFNTAWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1034.2
Compound (SMILES): O=c1ccc2ccc(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2o1
InChIKey: DIUZLSWYMGPXDM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK-1 (unknown origin) after 120 mins by mobility shift assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 386.34, ALogP 2.04, HBA 8, HBD 0, PSA 126.55, QED 0.39
Compound (SMILES): Cc1cc(=O)oc2cc(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
InChIKey: VVXPEPIVLWJZIO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK-1 (unknown origin) after 120 mins by mobility shift assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 400.37, ALogP 2.35, HBA 8, HBD 0, PSA 126.55, QED 0.38
Compound (SMILES): Cc1cc(=O)oc2c(C)c(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
InChIKey: ZJOLQCGCSPSXRK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK-1 (unknown origin) after 120 mins by mobility shift assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 414.4, ALogP 2.66, HBA 8, HBD 0, PSA 126.55, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(CC2CCCO2)c2ccc(C(=O)O)c(O)c2)c(C)c1
InChIKey: BONZQKNLPONANU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 490.58, ALogP 2.85, HBA 6, HBD 2, PSA 124.45, QED 0.58
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2cccs2)c2ccc(C(=O)O)c(O)c2)c(C)c1
InChIKey: IHTBPXOUIVUZEV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 502.61, ALogP 3.93, HBA 6, HBD 2, PSA 115.22, QED 0.48
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2nccn2C)c2ccc(C(=O)O)c(O)c2)c(C)c1
InChIKey: JGWFTZHDFVGFOY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 500.58, ALogP 2.6, HBA 7, HBD 2, PSA 133.04, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(CC2CC2)c2ccc(C(=O)O)c(O)c2)c(C)c1
InChIKey: OEGULECQHUQQEO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 460.55, ALogP 3.08, HBA 5, HBD 2, PSA 115.22, QED 0.63
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(CC23CCC(CC2)C3)c2ccc(C(=O)O)c(O)c2)c(C)c1
InChIKey: ZIQGCUKGSAEFQC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 514.64, ALogP 4.25, HBA 5, HBD 2, PSA 115.22, QED 0.54
Compound (SMILES): Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: AZFNTWWDSNWNDF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 510.61, ALogP 4.18, HBA 5, HBD 2, PSA 115.22, QED 0.47
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)c2ccc(C(=O)O)c(O)c2)c(C)c1
InChIKey: NJTPUAOGDCZJQZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 496.59, ALogP 3.87, HBA 5, HBD 2, PSA 115.22, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)c2ccc(C(=O)O)c(O)c2)c(C)c1
InChIKey: FGRKLODGBBQEKG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 514.58, ALogP 4.01, HBA 5, HBD 2, PSA 115.22, QED 0.47
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)c(C)c1
InChIKey: JMVZUODRSMMNIQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 586.54, ALogP 4.57, HBA 5, HBD 2, PSA 115.22, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccc3ccccc3c2)c2ccc(C(=O)O)c(O)c2)c(C)c1
InChIKey: QGRAZDKZXADYFV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 546.65, ALogP 5.02, HBA 5, HBD 2, PSA 115.22, QED 0.32
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C(C)(C)C)cc2)c2ccc(C(=O)O)c(O)c2)c(C)c1
InChIKey: HMJBWDWACSVDDJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 552.69, ALogP 5.17, HBA 5, HBD 2, PSA 115.22, QED 0.4
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc(C(=O)O)c(O)c2)c(C)c1
InChIKey: QYIFQHSCCQXFPL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 608.8, ALogP 6.46, HBA 5, HBD 2, PSA 115.22, QED 0.3
Compound (SMILES): CN(CC(=O)N(CC1CCCO1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: ISCFLHLUUPVHOO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 538.45, ALogP 2.62, HBA 6, HBD 2, PSA 124.45, QED 0.3
Compound (SMILES): CN(CC(=O)N(Cc1cccs1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: JYHJDOWEVGOLSU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 550.48, ALogP 3.7, HBA 6, HBD 2, PSA 115.22, QED 0.25
Compound (SMILES): CN(CC(=O)N(Cc1nccn1C)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: IFFIQHTWOMAEGW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 548.45, ALogP 2.37, HBA 7, HBD 2, PSA 133.04, QED 0.25
Compound (SMILES): CN(CC(=O)N(CC1CC1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: BLWLUZMWKOTHIP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 508.42, ALogP 2.85, HBA 5, HBD 2, PSA 115.22, QED 0.32
Compound (SMILES): CN(CC(=O)N(CC12CCC(CC1)C2)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XSVRVFFSEIDSQM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 562.51, ALogP 4.02, HBA 5, HBD 2, PSA 115.22, QED 0.29
Compound (SMILES): Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: NIEKGUGXHDMCQD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 558.48, ALogP 3.95, HBA 5, HBD 2, PSA 115.22, QED 0.25
Compound (SMILES): CN(CC(=O)N(Cc1ccccc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: NQKGDGRWBLCYDF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 544.45, ALogP 3.64, HBA 5, HBD 2, PSA 115.22, QED 0.25
Compound (SMILES): CN(CC(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SDINSAZYMQCVPJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 562.44, ALogP 3.78, HBA 5, HBD 2, PSA 115.22, QED 0.25
Compound (SMILES): CN(CC(=O)N(Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: GAGXYGZIEUTBQQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 634.4, ALogP 4.34, HBA 5, HBD 2, PSA 115.22, QED 0.22
Compound (SMILES): CN(CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: IFVAOXGRQCVEMJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki = 12360 nM (pChEMBL 4.909999847412109)
Descriptors: MW 594.51, ALogP 4.79, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: JABKRSQEWFBIFT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 600.56, ALogP 4.94, HBA 5, HBD 2, PSA 115.22, QED 0.22
Compound (SMILES): CN(CC(=O)N(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XPHWHQZYZAEFDS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 656.67, ALogP 6.23, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): CC(C)(C)c1cc(CN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)cc(C(C)(C)C)c1
InChIKey: AMYVQFXKGYPZLQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to full-length His-tagged STAT3 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 767.21, ALogP 8.46, HBA 5, HBD 2, PSA 115.22, QED 0.1
Compound (SMILES): C[C@H]1O[C@@H](OCCOCCOCCn2cc(COc3c4cc(C(C)(C)C)cc3Cc3cc(C(C)(C)C)cc(c3OCc3cn(CCOCCOCCO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(C(C)(C)C)cc(c3OCc3cn(CCOCCOCCO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(C(C)(C)C)cc(c3OCc3cn(CCOCCOCCO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)C4)nn2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: PEVDJWDAUWHEOB-NXCYFIDMSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA by ITC method
Measurement: Kd = 176 nM (pChEMBL 6.75)
Descriptors: MW 2134.44
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nc(-c2ccccc2)n1
InChIKey: NRARQYNEQMRGMC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 299.37, ALogP 2.16, HBA 5, HBD 0, PSA 47.48, QED 0.85
Compound (SMILES): Cc1cc(OCCCN2CCOCC2)nc(-c2ccccc2)n1
InChIKey: HJDSPOTXQZRDDK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 313.4, ALogP 2.55, HBA 5, HBD 0, PSA 47.48, QED 0.77
Compound (SMILES): Cc1cc(OCCCCN2CCOCC2)nc(-c2ccccc2)n1
InChIKey: QIQWVCRJOOTRAF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 327.43, ALogP 2.94, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): Cc1cc(OCCCCCN2CCOCC2)nc(-c2ccccc2)n1
InChIKey: CRERFYWOYLBDMC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 341.46, ALogP 3.33, HBA 5, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): Cc1cc(OCCCCCCN2CCOCC2)nc(-c2ccccc2)n1
InChIKey: JVOHDXIOZXAGOZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 355.48, ALogP 3.72, HBA 5, HBD 0, PSA 47.48, QED 0.64
Compound (SMILES): Cc1cc(OC/C=C/CN2CCOCC2)nc(-c2ccccc2)n1
InChIKey: QFFJSANPIDHCJZ-AATRIKPKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 325.41, ALogP 2.72, HBA 5, HBD 0, PSA 47.48, QED 0.76
Compound (SMILES): Cc1cc(OCCOCCN2CCOCC2)nc(-c2ccccc2)n1
InChIKey: BGRIWEWDWVAWQL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 343.43, ALogP 2.18, HBA 6, HBD 0, PSA 56.71, QED 0.68