lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C)c1)Oc1ccc(F)cc1-3
InChIKey: RGLLPBRDVGGNJE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 385.48, ALogP 6.89, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): COc1ccc(C2Oc3ccc(F)cc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)cc1
InChIKey: KVTIALKVENTGTL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 401.48, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.53
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CCOc2cccc3c2OCCO3)C1
InChIKey: VKJKMBSENXEVKF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for RB Serotonin transporter was determined in vitro by incubating compound
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 420.51, ALogP 4.89, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(Cl)cc1
InChIKey: LHBPQVTZRYOGPP-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 431.95, ALogP 3.4, HBA 5, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): Nc1nc(SCCN2CCN(Cc3ccccc3C(F)(F)F)CC2)nc(N)c1Cc1ccccc1
InChIKey: WEABDHWXDHHIIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for 5-hydroxytryptamine 2C receptor
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 502.61, ALogP 4.16, HBA 7, HBD 2, PSA 84.3, QED 0.35
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: CRZUXECLHOVBBI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for RB Serotonin transporter was determined in vitro by incubating compound
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
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: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 619.75, ALogP 4.15, HBA 5, HBD 3, PSA 136.66, QED 0.18
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1)OCCc1ccccc1
InChIKey: JISWRSSETBKLGV-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 560.68, ALogP 4.54, HBA 7, HBD 4, PSA 129.65, QED 0.18
Compound (SMILES): COc1cccc2c1C(=O)CC(c1ccccc1)O2
InChIKey: YLLFUILNISGLHO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 507.62, ALogP 1.7, HBA 5, HBD 3, PSA 136.66, QED 0.33
Compound (SMILES): Fc1ccc2c(C3=CCN(CCOc4cccc5c4OCCO5)CC3)c[nH]c2c1
InChIKey: MZVZZQMOBNGKQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for RB Serotonin transporter was determined in vitro by incubating compound
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 394.45, ALogP 4.25, HBA 4, HBD 1, PSA 46.72, QED 0.7
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1
InChIKey: CCIUEYWVRCQMRD-QHCPKHFHSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 493.59, ALogP 1.31, HBA 5, HBD 3, PSA 136.66, QED 0.25
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: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 493.59, ALogP 1.31, HBA 5, HBD 3, PSA 136.66, QED 0.25
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CCO)CC2)c1
InChIKey: SVQXGJDWUSQUPO-DEOSSOPVSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 509.63, ALogP 1.15, HBA 6, HBD 4, PSA 139.82, QED 0.25
Compound (SMILES): COc1ccccc1Cc1c(N)nc(SCCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc1N
InChIKey: LFKKHGNEPKOBPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for 5-hydroxytryptamine 2C receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 532.64, ALogP 4.17, HBA 8, HBD 2, PSA 93.53, QED 0.31
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
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: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against C-C chemokine receptor type 1
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): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(CCN1CCC(c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: HJLPYDCDKYIKCT-VALFACCDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 555.12, ALogP 6.34, HBA 3, HBD 2, PSA 68.44, QED 0.24
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
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 190.11 nM (pChEMBL 6.71999979019165)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): CC(O)CCc1ccc(O)cc1
InChIKey: SFUCGABQOMYVJW-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  25380 nM (pChEMBL 4.5960001945495605)
Descriptors: MW 166.22, ALogP 1.71, HBA 2, HBD 2, PSA 40.46, QED 0.72
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: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 405.5, ALogP 4.03, HBA 4, HBD 1, PSA 57.8, QED 0.71
Compound (SMILES): CN1C(=O)CCC1(O)c1ccccc1
InChIKey: YISVUHTYBANBBQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 191.23, ALogP 1.08, HBA 2, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): Fc1ccc2[nH]cc(CC3CCN(CCOc4cccc5c4OCCO5)CC3)c2c1
InChIKey: RBQMHQKLCCUIDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity towards Human 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT
Measurement: Ki = 168.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 410.49, ALogP 4.41, HBA 4, HBD 1, PSA 46.72, QED 0.65
Compound (SMILES): Fc1ccc2c(C3CCN(CCOc4cccc5c4OCCO5)CC3)c[nH]c2c1
InChIKey: REMMHZSMZDLMEO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for RB Serotonin transporter was determined in vitro by incubating compound
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for RB Serotonin transporter was determined in vitro by incubating compound
Measurement: Ki = 18 nM (pChEMBL 7.75)
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
Measurement: Kd = 6070 nM (pChEMBL 5.21999979019165)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki > 26915.35 nM (pChEMBL 4.570000171661377)
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: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
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: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
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 = 5800 nM (pChEMBL 5.239999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins by stop flow CO2 hydration assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.5, ALogP 4.43, HBA 4, HBD 1, PSA 51.46, QED 0.63
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(F)c(C)c1)Oc1ccc(Cl)cc1-3
InChIKey: JSHHKDQSFNGJMA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 419.93, ALogP 7.54, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccccc2F)CC1
InChIKey: PXRYUTZDJMDKAL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.48, ALogP 4.41, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C[C@@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: YABBNBJGWCCRTE-SNPRPXQTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung extract.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.47, ALogP 1.5, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: FVLGQHJQXSNNFU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
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 = 12000 nM (pChEMBL 4.920000076293945)
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: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
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: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 585.69, ALogP 3.36, HBA 6, HBD 3, PSA 145.89, QED 0.21
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CC(C3CCCCC3)=C(N3CC[C@]4(CCC(=O)N4)C3=O)C(=O)N21
InChIKey: UHPPHOTXFKINLG-WEBUEUPWSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Ability to activate thyroliberin endocrine receptor (TRH-R) using AtT-20 mouse pituitary tumor cells prelabelled with myo-[3H] inositol
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 414.51, ALogP 0.95, HBA 4, HBD 2, PSA 112.81, QED 0.72
Compound (SMILES): NC(=O)[C@@H]1CC[C@H]2CC(C3CCCCC3)=C(N3CC[C@]4(CCC(=O)N4)C3=O)C(=O)N21
InChIKey: UHPPHOTXFKINLG-KHJUTWJGSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Ability to activate thyroliberin endocrine receptor (TRH-R) using AtT-20 mouse pituitary tumor cells prelabelled with myo-[3H] inositol
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 414.51, ALogP 0.95, HBA 4, HBD 2, PSA 112.81, QED 0.72
Compound (SMILES): COc1ccc(Cc2c(N)nc(SCCN3CCN(Cc4ccccc4Cl)CC3)nc2N)cc1
InChIKey: JPFVFHVECUBAMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for 5-hydroxytryptamine 2C receptor
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 499.08, ALogP 3.8, HBA 8, HBD 2, PSA 93.53, QED 0.34
Compound (SMILES): CC(C)Oc1ccccc1-c1ccc(C(C)C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: STNUXLZOZDUOQU-QZTJIDSGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 385.5, ALogP 4.52, HBA 5, HBD 1, PSA 60.69, QED 0.71
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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.41, ALogP 3.87, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C)c1)Oc1ccc(Cl)cc1-3
InChIKey: ZSTHFTOZNBONIT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 401.94, ALogP 7.4, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccc(Cl)cc1-3
InChIKey: YTMMXBWUMWUPPN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for human progesterone receptor isoform A expressed in CV-1 cells
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): COc1cc(Cc2c(N)nc(SCCN3CCN(Cc4ccccc4Cl)CC3)nc2N)cc(OC)c1OC
InChIKey: WRVCPESNJASCTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for 5-hydroxytryptamine 2C receptor
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 559.14, ALogP 3.82, HBA 10, HBD 2, PSA 111.99, QED 0.27
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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 333.82, ALogP 3.57, HBA 4, HBD 1, PSA 51.46, QED 0.87
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)n1CCC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: SNRLXLKLVVFAQQ-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 cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.39, ALogP 3.45, HBA 4, HBD 1, PSA 51.46, QED 0.85
Compound (SMILES): CC(C)C(NC(=O)Cn1cc(Cc2ccccc2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: ZXCOLMNOBKNILT-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Tested for inhibitory activity against bovine pancreatic chymotrypsinogen
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 543.54, ALogP 4.46, HBA 6, HBD 2, PSA 106.5, QED 0.39
Compound (SMILES): COc1ccc(Cc2c(N)nc(SCCN3CCN(Cc4ccccc4C)CC3)nc2N)cc1
InChIKey: ZBRYDRLYJAJUSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for 5-hydroxytryptamine 2C receptor
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 478.67, ALogP 3.46, HBA 8, HBD 2, PSA 93.53, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: VDXZNPDIRNWWCW-JFTDCZMZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 2846.51
Compound (SMILES): Nc1nc(SCCN2CCN(Cc3ccccc3Cl)CC2)nc(N)c1Cc1ccccc1Cl
InChIKey: RIYQCSAKMKDUHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for 5-hydroxytryptamine 2C receptor
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 503.5, ALogP 4.45, HBA 7, HBD 2, PSA 84.3, QED 0.35
Compound (SMILES): COc1ccc(C2Oc3ccc(Cl)cc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)cc1
InChIKey: DLEYVIMVXHWFBW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 417.94, ALogP 7.1, HBA 3, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): CC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZUWBXGHMVKDMQO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 507.62, ALogP 1.7, HBA 5, HBD 3, PSA 136.66, QED 0.33
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1ccc(Oc2ccccc2)cc1
InChIKey: CLWGKJWYXFQQHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Effective concentration against human cloned Metabotropic glutamate receptor 3
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 368.46, ALogP 4.23, HBA 4, HBD 0, PSA 59.5, QED 0.63
Compound (SMILES): Nc1nc(SCCN2CCN(Cc3ccccc3Cl)CC2)nc(N)c1Cc1ccccc1O
InChIKey: PDQOUGMAZKQJHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for 5-hydroxytryptamine 2C receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 485.06, ALogP 3.5, HBA 8, HBD 3, PSA 104.53, QED 0.33
Compound (SMILES): COc1ccc(Cc2c(N)nc(SCCN3CCN(Cc4ccc(C)cc4)CC3)nc2N)cc1
InChIKey: OSETZDSYOJUHLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for 5-hydroxytryptamine 2C receptor
Measurement: Ki = 300.1 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.67, ALogP 3.46, HBA 8, HBD 2, PSA 93.53, QED 0.36
Compound (SMILES): CCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(SC)ccc2C1O3
InChIKey: ZYBBUFPKZJQNLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.6, ALogP 5.86, HBA 5, HBD 1, PSA 54.56, QED 0.38
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2c(F)cccc21
InChIKey: XAJRENDYYQHIBY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 387.89, ALogP 3.19, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccc(F)cc21
InChIKey: YVRKSLRZRXECRK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 387.89, ALogP 3.19, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cc1cccc2c1CCN2C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: FMTZLPYHNXPXCD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 383.92, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1
InChIKey: NSIJMHQWAMLPSA-UHFFFAOYSA-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 569.69, ALogP 3, HBA 5, HBD 3, PSA 136.66, QED 0.22
Compound (SMILES): Nc1nc(SCCN2CCN(Cc3ccccc3Cl)CC2)nc(N)c1Cc1ccccc1
InChIKey: XRDCDINFDKIFJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for 5-hydroxytryptamine 2C receptor
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.06, ALogP 3.8, HBA 7, HBD 2, PSA 84.3, QED 0.38
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 = 2300 nM (pChEMBL 5.639999866485596)
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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 349.43, ALogP 4.07, HBA 4, HBD 1, PSA 51.46, QED 0.72
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccc(Cl)cc21
InChIKey: YWWSNUCDECZHPM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 404.34, ALogP 3.7, HBA 3, HBD 0, PSA 26.79, QED 0.78
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Compound was evaluated for inhibitory activity against C-C chemokine receptor type 1
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): Cc1ccc(CN2CCC(CC(=O)N3c4ccccc4CC3C)CC2)cc1F
InChIKey: KIWCIUSCRQIWET-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.51, ALogP 4.71, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: BZHHPFLVFONUOE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Compound was evaluated for inhibitory activity against C-C chemokine receptor type 1
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 406.48, ALogP 4.36, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12
InChIKey: JCVNDOYUSUCLPY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2cc(F)cc(F)c2)CC1
InChIKey: PXSNASRAIMXQPZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.46, ALogP 3.06, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(C(F)(F)F)cc1N
InChIKey: JJAUMTXFZLAGOI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro binding affinity on cloned Norepinephrine transporter
Measurement: Ki = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.39, ALogP 4.5, HBA 3, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(C(=O)OCc5ccccc5)c34)OC21
InChIKey: RNEMFGJTTJMEDD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 454.53, ALogP 5.29, HBA 5, HBD 1, PSA 63.79, QED 0.42
Compound (SMILES): CCOC(=O)CCCCn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2cc(OC)ccc21
InChIKey: XHTDZDXBNPQPFB-MTJSOVHGSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 497.57, ALogP 3.52, HBA 7, HBD 2, PSA 129.72, QED 0.26
Compound (SMILES): COc1ccccc1CN1CCN(CC(=O)N2c3ccccc3CC2C)CC1
InChIKey: RMVOSVURGLWXST-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.5, ALogP 2.79, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): COc1cc(/C=C2\CCc3ccccc3C2=O)cc(OC)c1OC
InChIKey: LTUKXOIWJPFEFJ-XNTDXEJSSA-N
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 = 31622.8 nM (pChEMBL 4.5)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.35, ALogP 3.92, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)NCC(N)=O)cc31)cn2C
InChIKey: BRYYLFIPPRHCLJ-IDUWFGFVSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.48, ALogP 1.44, HBA 6, HBD 3, PSA 132.52, QED 0.5
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(C)(c2ccccc2)C2c3ccccc3C(=O)N2CC)CC1
InChIKey: YWKWFKXQGRARAD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 610.76, ALogP 6.75, HBA 6, HBD 0, PSA 96.23, QED 0.13
Compound (SMILES): CN1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NRTKDGANVXKTQD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 479.61, ALogP 1.79, HBA 5, HBD 3, PSA 119.59, QED 0.35
Compound (SMILES): COc1ccccc1Cc1c(N)nc(SCCN2CCN(Cc3ccccc3C(F)(F)F)CC2)nc1N
InChIKey: HOCMOZCFUYTBIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for 5-hydroxytryptamine 2C receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 532.64, ALogP 4.17, HBA 8, HBD 2, PSA 93.53, QED 0.31
Compound (SMILES): COc1cccc(Cc2c(N)nc(SCCN3CCN(Cc4cccc(C(F)(F)F)c4)CC3)nc2N)c1
InChIKey: TZHGMTKHMWKGGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for 5-hydroxytryptamine 2C receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 532.64, ALogP 4.17, HBA 8, HBD 2, PSA 93.53, QED 0.31
Compound (SMILES): Nc1nc(SCCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc(N)c1Cc1ccccc1O
InChIKey: MGMQIFVAAJMROY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for 5-hydroxytryptamine 2C receptor
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 518.61, ALogP 3.87, HBA 8, HBD 3, PSA 104.53, QED 0.31
Compound (SMILES): CC(C)OC(=O)Nc1cccc(Cl)c1
InChIKey: CWJSHJJYOPWUGX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.66, ALogP 3.3, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COC(=O)CCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: DNDQAVBFTAVITN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity against Dihydrofolate reductase of Escherichia coli
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 404.47, ALogP 2.36, HBA 9, HBD 2, PSA 131.81, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)NCCC(N)=O)cc31)cn2C
InChIKey: FMAJMCVSAGAPDM-NVMNQCDNSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.51, ALogP 1.83, HBA 6, HBD 3, PSA 132.52, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)NCC(=O)O)cc31)cn2C
InChIKey: YZOYWCSAGNFODI-IDUWFGFVSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 441.47, ALogP 2.04, HBA 6, HBD 3, PSA 126.73, QED 0.5
Compound (SMILES): CCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CC)c1=O
InChIKey: ALAWEPCLEBECQL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 276.34, ALogP 1.58, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C2)cc1
InChIKey: LGBGBJRXINUEFH-ICSRJNTNSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 449.55, ALogP 1.73, HBA 7, HBD 3, PSA 117.2, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: MAOGHLYYLNCNCI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 351.43, ALogP 4.37, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CN1CCC(c2c[nH]c3cnc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: QVHRBLXNOGAPKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 353.4, ALogP 3.16, HBA 4, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccsc2)C(=O)NO)cc1
InChIKey: NQHPVFGLBXTGFR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 275.39, ALogP 3.63, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCC1CCC(OC(=O)Cc2ccncc2)CC1
InChIKey: OXWFJOQWZXQYJJ-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 247.34, ALogP 3.14, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccc(F)c4)nc23)CC1
InChIKey: ZOQSROUPADLHKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: KAKUZBQFLJYLJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.45, ALogP 3.63, HBA 4, HBD 2, PSA 70.25, QED 0.74
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 556.58, ALogP 4.23, HBA 6, HBD 2, PSA 95.94, QED 0.1