lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(SC)ccc2C1O3
InChIKey: BLBSVEUIBHKGSO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.52, ALogP 4.82, HBA 5, HBD 1, PSA 54.56, QED 0.5
Compound (SMILES): C=CCOC(=O)c1c(C)n(Cc2ccc(OC)cc2)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: RAVGDLZWTLVAPH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 524.62, ALogP 5.81, HBA 7, HBD 0, PSA 62.16, QED 0.22
Compound (SMILES): Cc1c(C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2
InChIKey: ONUNOWVVELQNRN-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 619.81, ALogP 1.99, HBA 7, HBD 3, PSA 162.96, QED 0.3
Compound (SMILES): Cc1ccc(C2CC3C=CC2CC3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: IZGLNLIZJQSJNI-PXUJOYAKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 329.44, ALogP 3.32, HBA 4, HBD 1, PSA 51.46, QED 0.68
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CCOc2cccc3c2OCCO3)C1
InChIKey: VKJKMBSENXEVKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonism of 5-hydroxytryptamine 1A receptor was determined in vitro using a [35S]GTP-gamma-S,
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 376.46, ALogP 4.11, HBA 4, HBD 1, PSA 46.72, QED 0.73
Compound (SMILES): COC(=O)c1c(C)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: IBWCPVIKXQCSIK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 392.46, ALogP 3.73, HBA 6, HBD 0, PSA 52.93, QED 0.62
Compound (SMILES): C=CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: HATAELBMIJKIHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.47, ALogP 4.28, HBA 5, HBD 1, PSA 63.79, QED 0.52
Compound (SMILES): CCCCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: XVFUETUXJMLJLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 420.51, ALogP 4.89, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: CRZUXECLHOVBBI-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 557.7, ALogP 1.51, HBA 6, HBD 3, PSA 153.73, QED 0.27
Compound (SMILES): C1=C(c2c[nH]c3ncccc23)CCN(CCOc2cccc3[nH]ccc23)C1
InChIKey: RTLZRRBLSUHEBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonism of 5-hydroxytryptamine 1A receptor was determined in vitro using a [35S]GTP-gamma-S,
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 358.45, ALogP 4.21, HBA 3, HBD 2, PSA 56.94, QED 0.56
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: GFEYXHFPPRVVOS-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.75, ALogP 4.15, HBA 5, HBD 3, PSA 136.66, QED 0.18
Compound (SMILES): COc1cccc2c1C(=O)CC(c1ccccc1)O2
InChIKey: YLLFUILNISGLHO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.28, ALogP 3.4, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZUWBXGHMVKDMQO-XMMPIXPASA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against Kallikrein (PK)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 507.62, ALogP 1.7, HBA 5, HBD 3, PSA 136.66, QED 0.33
Compound (SMILES): N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1
InChIKey: CCIUEYWVRCQMRD-HSZRJFAPSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against Activated protein C
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 493.59, ALogP 1.31, HBA 5, HBD 3, PSA 136.66, QED 0.25
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AMRRXWBRMUATPJ-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 536.66, ALogP 1.84, HBA 5, HBD 3, PSA 139.9, QED 0.31
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZUWBXGHMVKDMQO-DEOSSOPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 507.62, ALogP 1.7, HBA 5, HBD 3, PSA 136.66, QED 0.33
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: XHCJAKSSSKJHNY-MEXJTYAOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against C-C chemokine receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 633.79, ALogP 6.09, HBA 5, HBD 2, PSA 97.98, QED 0.14
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: DYRRBMLFLLRLKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tm against human Mitogen-activated protein kinase p38 alpha (constant fit)
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 451.57, ALogP 4.23, HBA 6, HBD 2, PSA 80.65, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ROHIQEZPGXXMND-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ROHIQEZPGXXMND-HSZRJFAPSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against Activated protein C
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AMRRXWBRMUATPJ-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 536.66, ALogP 1.84, HBA 5, HBD 3, PSA 139.9, QED 0.31
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(-c5nc(C)no5)c34)OC21
InChIKey: LEYDLUKDXKBMCP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.45, ALogP 4.29, HBA 6, HBD 1, PSA 76.41, QED 0.54
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(Cc5ccccc5)c34)OC21
InChIKey: ZNDQFSMTECRSAH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 410.52, ALogP 5.53, HBA 3, HBD 1, PSA 37.49, QED 0.48
Compound (SMILES): CCN(C)C(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: KBGAIKLFNZYVGJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 405.5, ALogP 4.03, HBA 4, HBD 1, PSA 57.8, QED 0.71
Compound (SMILES): Fc1ccc2c(C3CCN(CCOc4cccc5c4OCCO5)CC3)c[nH]c2c1
InChIKey: REMMHZSMZDLMEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonism of 5-hydroxytryptamine 1A receptor was determined in vitro using a [35S]GTP-gamma-S,
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 396.46, ALogP 4.34, HBA 4, HBD 1, PSA 46.72, QED 0.7
Compound (SMILES): C1=C(c2c[nH]c3ncccc23)CCN(CCOc2cccc3c2OCCO3)C1
InChIKey: KINTWXKYQAVVRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonism at the 5-hydroxytryptamine 1A receptor in vitro
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 377.44, ALogP 3.5, HBA 5, HBD 1, PSA 59.61, QED 0.74
Compound (SMILES): O=C(Nc1ccc(OCCN2CCOCC2)c2ccccc12)Nc1ccnn1-c1ccccc1
InChIKey: CCSCCHWFDTVWIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tm against human Mitogen-activated protein kinase p38 alpha (constant fit)
Measurement: Kd = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 457.53, ALogP 4.38, HBA 6, HBD 2, PSA 80.65, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: IFGIZQGZVWYBFG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.48, ALogP 4.12, HBA 6, HBD 0, PSA 52.93, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)n(CC)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: QTRFYRFDHGEFHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.51, ALogP 4.6, HBA 6, HBD 0, PSA 52.93, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(O)ccc2C1O3
InChIKey: OYHIKVPEGKDTOV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki > 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 378.43, ALogP 3.81, HBA 5, HBD 2, PSA 74.79, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: VXHOIUCHSWQRDN-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 549.72, ALogP 1.26, HBA 6, HBD 3, PSA 153.73, QED 0.33
Compound (SMILES): CCN(CC)C(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WYBWZWVZMRRJKT-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 564.71, ALogP 2.62, HBA 5, HBD 3, PSA 139.9, QED 0.27
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AMRRXWBRMUATPJ-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 536.66, ALogP 1.84, HBA 5, HBD 3, PSA 139.9, QED 0.31
Compound (SMILES): Cc1ccc(C2CC3C=CC2C3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: IHNCWQSEFKFQIZ-VHUWHVEYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.41, ALogP 2.93, HBA 4, HBD 1, PSA 51.46, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(SCCO)cc1
InChIKey: LTXDVFFEVZJDGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 233.31, ALogP 0.42, HBA 4, HBD 2, PSA 80.39, QED 0.74
Compound (SMILES): Cc1ccc(C(c2ccccc2)c2ccccc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: ZYOUITAWBXBZCC-FGZHOGPDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.5, ALogP 4.43, HBA 4, HBD 1, PSA 51.46, QED 0.63
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: FVLGQHJQXSNNFU-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 541.68, ALogP 3.36, HBA 5, HBD 3, PSA 119.59, QED 0.23
Compound (SMILES): Cc1ccc(-c2cccc(O)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: JLJGUVLGBDDOHL-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 2.63, HBA 5, HBD 2, PSA 71.69, QED 0.85
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ROHIQEZPGXXMND-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)Oc3ccccc3)CC2)c1
InChIKey: WXGVLBLPMZPYCV-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 585.69, ALogP 3.36, HBA 6, HBD 3, PSA 145.89, QED 0.21
Compound (SMILES): CC(C)c1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: ZYSGPNCFTPUHGN-IAGOWNOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.41, ALogP 3.87, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc(Cl)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: GVJDVHXMPCFWFM-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 333.82, ALogP 3.57, HBA 4, HBD 1, PSA 51.46, QED 0.87
Compound (SMILES): CC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZUWBXGHMVKDMQO-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 507.62, ALogP 1.7, HBA 5, HBD 3, PSA 136.66, QED 0.33
Compound (SMILES): CCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(SC)ccc2C1O3
InChIKey: ZYBBUFPKZJQNLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.6, ALogP 5.86, HBA 5, HBD 1, PSA 54.56, QED 0.38
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1
InChIKey: NSIJMHQWAMLPSA-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 569.69, ALogP 3, HBA 5, HBD 3, PSA 136.66, QED 0.22
Compound (SMILES): Cc1ccc(C2CC3CCC2CC3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: JLQQCFATUIPBTG-PXUJOYAKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.46, ALogP 3.55, HBA 4, HBD 1, PSA 51.46, QED 0.86
Compound (SMILES): Cc1ccc(-c2ccc3ccccc3c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: YAGSCRJOPNSMPV-WOJBJXKFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.43, ALogP 4.07, HBA 4, HBD 1, PSA 51.46, QED 0.72
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: YQWSBFBPYMXNID-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 567.69, ALogP 6.41, HBA 7, HBD 0, PSA 93.74, QED 0.11
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: BZHHPFLVFONUOE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.72, ALogP 6.67, HBA 5, HBD 0, PSA 50.6, QED 0.2
Compound (SMILES): CCOC(=O)c1c(CC)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: OUVBYPZNWMJZAC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.48, ALogP 4.36, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(C(=O)OCc5ccccc5)c34)OC21
InChIKey: RNEMFGJTTJMEDD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.53, ALogP 5.29, HBA 5, HBD 1, PSA 63.79, QED 0.42
Compound (SMILES): COc1cc(/C=C2\CCc3ccccc3C2=O)cc(OC)c1OC
InChIKey: LTUKXOIWJPFEFJ-XNTDXEJSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.38, ALogP 3.92, HBA 4, HBD 0, PSA 44.76, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1OC
InChIKey: GAWLBBIQPOSEMR-RVDMUPIBSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.35, ALogP 3.92, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CN1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NRTKDGANVXKTQD-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 479.61, ALogP 1.79, HBA 5, HBD 3, PSA 119.59, QED 0.35
Compound (SMILES): CC(C)OC(=O)Nc1cccc(Cl)c1
InChIKey: CWJSHJJYOPWUGX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 213.66, ALogP 3.3, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CC)c1=O
InChIKey: ALAWEPCLEBECQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 276.34, ALogP 1.58, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: MAOGHLYYLNCNCI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 557.69, ALogP 3.2, HBA 7, HBD 3, PSA 125.04, QED 0.16
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: MDMJLMDBRQXOOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 351.43, ALogP 4.37, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccsc2)C(=O)NO)cc1
InChIKey: NQHPVFGLBXTGFR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 472.65, ALogP 3.6, HBA 7, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2cccnc2)C(=O)NO)cc1
InChIKey: SSFOEYVZLXDDTG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 467.61, ALogP 2.93, HBA 7, HBD 2, PSA 108.83, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2cccc(OC)c2)C(=O)NO)cc1
InChIKey: ACXYSVKNGLLDLY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 496.65, ALogP 3.55, HBA 7, HBD 2, PSA 105.17, QED 0.25
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cc2ccncc2)C1
InChIKey: LMEZSWOUANEVQS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 275.39, ALogP 3.63, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2c(F)c(F)c(F)c(F)c2F)C(=O)NO)cc1
InChIKey: AGLYKFTUNLOGBT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 556.58, ALogP 4.23, HBA 6, HBD 2, PSA 95.94, QED 0.1
Compound (SMILES): N=C(N)c1ccc2cccc(N)c2c1
InChIKey: JXOUQPJAWDJHOP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 185.23, ALogP 1.71, HBA 2, HBD 3, PSA 75.89, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: AXBFSSCCVFPFFC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 537.66, ALogP 1.74, HBA 8, HBD 2, PSA 125.48, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCS(=O)(=O)Cc2ccccc2)C(=O)NO)cc1
InChIKey: NKRKWSFHPLAZOP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 498.62, ALogP 2.22, HBA 7, HBD 2, PSA 130.08, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: TWQZYQBXMVVVCY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.63, ALogP 3.54, HBA 6, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1-c1cnn(S(C)(=O)=O)c1
InChIKey: KQUXAFOLFXHVQN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 344.4, ALogP 1.8, HBA 6, HBD 2, PSA 111.06, QED 0.55
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1
InChIKey: AECPTICWHONWNW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.34, ALogP 3.38, HBA 2, HBD 3, PSA 78.97, QED 0.51
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1C1CCOC1
InChIKey: ADSBUUURIYITQD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 270.33, ALogP 2.64, HBA 3, HBD 2, PSA 68.33, QED 0.67
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1-c1ccoc1
InChIKey: KUHZANJYTBINPR-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 72.24, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: ORJIHHLJBCQRBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro effective concentration for stimulation of [35S]GTP-gamma-S, binding in mouse LM(tk-)cells expressing the human 5-hydroxytryptamine 1F receptor
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 286.38, ALogP 2.72, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2cc(OC)cc(OC)c2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: PONKMSIAUNHYAM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 617.75, ALogP 3.22, HBA 9, HBD 3, PSA 143.5, QED 0.13
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccoc4)nc23)CC1
InChIKey: BUNPANXQBOTFPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro effective concentration for stimulation of [35S]GTP-gamma-S, binding in mouse LM(tk-)cells expressing the human 5-hydroxytryptamine 1F receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 324.38, ALogP 3.22, HBA 4, HBD 2, PSA 74.16, QED 0.78
Compound (SMILES): CCNc1nc2c(C)c(C)c(O)c(Cc3cccnc3)c2s1
InChIKey: GVICCSAPBVEDOP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against thromboxane A2 (TXA2) synthetase in microsome of human platelets
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 313.43, ALogP 4.04, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccncc4)nc23)CC1
InChIKey: UJDAYRGTKPOMIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro effective concentration for stimulation of [35S]GTP-gamma-S, binding in mouse LM(tk-)cells expressing the human 5-hydroxytryptamine 1F receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.41, ALogP 3.02, HBA 4, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(-c3ccoc3)c2c1
InChIKey: QJVPWUIKUDMGJM-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 355.4, ALogP 4.64, HBA 3, HBD 3, PSA 92.11, QED 0.37
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccccn4)nc23)CC1
InChIKey: SVTBFKBDZPYGIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro effective concentration for stimulation of [35S]GTP-gamma-S, binding in mouse LM(tk-)cells expressing the human 5-hydroxytryptamine 1F receptor
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 335.41, ALogP 3.02, HBA 4, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OC
InChIKey: SOTRSERIYXCWEZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.46, ALogP 2.87, HBA 7, HBD 1, PSA 103.61, QED 0.69
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cc(C3CCOC3)c3cc(C(=N)N)ccc3c2)c1
InChIKey: HLWKBMWAJJZWIT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 417.51, ALogP 4.67, HBA 4, HBD 3, PSA 97.43, QED 0.4
Compound (SMILES): CCSc1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(=N)N)cc23)co1
InChIKey: PTCHEYWURWFAME-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 415.52, ALogP 5.75, HBA 4, HBD 3, PSA 92.11, QED 0.21
Compound (SMILES): CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(=N)N)cc23)co1
InChIKey: VGKVWATXDPBYQQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 447.52, ALogP 4.43, HBA 5, HBD 3, PSA 126.25, QED 0.3
Compound (SMILES): CN1CCN(C(=O)c2cn(Cc3cncn3Cc3ccc4c(c3)OCO4)cc2-c2cccc3ccccc23)CC1
InChIKey: HWLBLFBLGGVDBT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of human CYP3A4 in liver microsomes by Dixon and Cornish-Bowden plot analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 533.63, ALogP 4.72, HBA 7, HBD 0, PSA 64.76, QED 0.32
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: QHMBKCCJSCSGHG-BQXGFVACSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 5.1
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 614.74, ALogP 0.65, HBA 8, HBD 6, PSA 175.32, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2c(OC)cc(OC)cc2OC)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: UGEYJONPMBOKNN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 647.77, ALogP 3.23, HBA 10, HBD 3, PSA 152.73, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: JDXUSWQJCGTBLN-ZCNNSNEGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 502.62, ALogP 0.85, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)C)cc4)CC3)c2cc1OC
InChIKey: CDPYJPHBGSGNJS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.53, ALogP 4.12, HBA 6, HBD 1, PSA 79.82, QED 0.65
Compound (SMILES): CCCN1Cc2c(C)cccc2[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: IURHNFGBYOFFDB-WIYYLYMNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes.
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 323.44, ALogP 4.08, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): C#CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: AOGOUTMDEVCZHA-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase in rat liver
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 462.46, ALogP 1.61, HBA 6, HBD 4, PSA 152.69, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)C1CCCCC1
InChIKey: PBMZSYYXSHEKKY-GBESFXJTSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 494.64, ALogP 1.19, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O
InChIKey: IHXAFBNVJSPXTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 528.8
Compound (SMILES): CCC(C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FCYBWLNLMVDLRH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 344.43, ALogP 1.63, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): C=CC1[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)CC1(C)C
InChIKey: BMPCLJPYXFVWKY-ARLHGKGLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 354.43, ALogP 1.4, HBA 5, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): N=C(N)c1ccc2ccccc2c1
InChIKey: URXJHZXEUUFNKM-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards tissue type plasminogen activator
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.22, ALogP 2.12, HBA 1, HBD 2, PSA 49.87, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(CO)[C@@H]2C(=O)NO)cc1
InChIKey: VOEOVKSVTSGALB-ZGTCLIOFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 358.42, ALogP 0.21, HBA 6, HBD 3, PSA 116.17, QED 0.51
Compound (SMILES): COc1ccc(CSCC2[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)CC2(C)C)cc1
InChIKey: WNQMYJZKTYVQPU-BPGUCPLFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 494.64, ALogP 3.16, HBA 7, HBD 2, PSA 105.17, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C([C@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: ZPNXAVJYHSAOKF-YSSMNDQQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 480.61, ALogP 2.37, HBA 7, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc(F)cc1
InChIKey: UNTYULOIKNKYHN-GBESFXJTSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 506.58, ALogP 1.12, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: WXVYOXMMXUJYLQ-BZSNNMDCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Prothrombin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.51, ALogP -0.36, HBA 5, HBD 5, PSA 140.41, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C([C@@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: ZPNXAVJYHSAOKF-SJBAFXMYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 480.61, ALogP 2.37, HBA 7, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(COCc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: ZAVWWISQYKVWCT-GFOWMXPYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.54, ALogP 2.43, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12
InChIKey: KKTZALUTXUZPSN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 281.31, ALogP 2.78, HBA 4, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): CC(C)CN(C(CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: XOOXBIFEOHDRHE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 528.7, ALogP 5.32, HBA 6, HBD 2, PSA 95.94, QED 0.18
Compound (SMILES): CC(C)CN(C(CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(Br)cc1
InChIKey: KCKFHONGIZWYTN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 515.5, ALogP 4.29, HBA 5, HBD 2, PSA 86.71, QED 0.26
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CC4)nc23)CC1
InChIKey: LVNGFTRMMWFHRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro effective concentration for stimulation of [35S]GTP-gamma-S, binding in mouse LM(tk-)cells expressing the human 5-hydroxytryptamine 1F receptor
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 298.39, ALogP 2.72, HBA 3, HBD 2, PSA 61.02, QED 0.92
Compound (SMILES): NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)c1ccccc1
InChIKey: GOZOOJYBIIQGLI-HRCADAONSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 388.47, ALogP -0.59, HBA 5, HBD 4, PSA 156.9, QED 0.19
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccs4)nc23)CC1
InChIKey: ZILUQQBNFFJRLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro effective concentration for stimulation of [35S]GTP-gamma-S, binding in mouse LM(tk-)cells expressing the human 5-hydroxytryptamine 1F receptor
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 340.45, ALogP 3.69, HBA 4, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccsc4)nc23)CC1
InChIKey: MFHQYQOIPCWNJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro effective concentration for stimulation of [35S]GTP-gamma-S, binding in mouse LM(tk-)cells expressing the human 5-hydroxytryptamine 1F receptor
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 340.45, ALogP 3.69, HBA 4, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): CCCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCCC)c1=O
InChIKey: HCNHZOGZOBKLPY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor by radioligand displacement assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.52, ALogP 3.56, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CCC4)nc23)CC1
InChIKey: CGNOEAKWDFGWNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro effective concentration for stimulation of [35S]GTP-gamma-S, binding in mouse LM(tk-)cells expressing the human 5-hydroxytryptamine 1F receptor
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 312.42, ALogP 3.11, HBA 3, HBD 2, PSA 61.02, QED 0.92
Compound (SMILES): C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]
InChIKey: HLXQFVXURMXRPU-UHFFFAOYSA-L
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 258.49, ALogP 3.52, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: LGMHHHCIIPHTFW-NREVGYPESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Selectivity for their inhibitory potency against human cathepsin D.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 735.93, ALogP 4.64, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(C3CCOC3)c2c1
InChIKey: CDJBWPMAVJSWPS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.43, ALogP 3.88, HBA 3, HBD 3, PSA 88.2, QED 0.49
Compound (SMILES): CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1
InChIKey: IONAQTGMWFXHIX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against thromboxane A2 (TXA2) synthetase in microsome of human platelets
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 299.4, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc(O)cc1
InChIKey: QVDOSWZUBZJJCH-YTQUADARSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 504.59, ALogP 0.69, HBA 7, HBD 5, PSA 189.44, QED 0.13
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: MMOBDSFVSOBMOV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 558.68, ALogP 2.59, HBA 8, HBD 3, PSA 137.93, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC1(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CCc2ccccc2C1
InChIKey: MXPMNTOAZLMXKC-KUYBKGITSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 711.83, ALogP -0.27, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: RCBQYFFDMCXGIU-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.5, ALogP 4.47, HBA 0, HBD 0, PSA 7.76, QED 0.4
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CCN(C)CCO)cc3)c3ncnc(N)c23)c1
InChIKey: DYVPNYHYZSMFSR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation in intact cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.51, ALogP 3.14, HBA 7, HBD 2, PSA 89.43, QED 0.46
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: BHCJHYIMNHXLOM-WVDRJWPYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro relative antagonist potency towards guinea pig Tachykinin receptor 1
Measurement: Kd = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 624.41, ALogP 6.06, HBA 3, HBD 2, PSA 78.51, QED 0.29