lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: ORGILUVOCUNYPF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 655.8, ALogP 3.7, HBA 6, HBD 3, PSA 153.73, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(Cc3cccc(C(=N)N)c3)NS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: PRAXHJCSNHARKS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 619.77, ALogP 2.85, HBA 6, HBD 3, PSA 153.73, QED 0.19
Compound (SMILES): CCCC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: MYPAVDHBHPXWIV-JDEYZFBPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 291.87, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCC[C@@H]1C2CCC(C[C@@H]1c1ccccc1)N2C
InChIKey: ZWPCJQABQGIZIQ-VUROTCPHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.
Measurement: Ki = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 243.39, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C2CCC1[C@@H](/C=C\Cl)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: TUWFHUVJRFWFJU-DEVOJSEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 296.24, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C2CCC1[C@@H](/C=C/c1ccccc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: VQILFFVIWGYQHG-YCAVBZQWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 337.89, ALogP 5.62, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1ccccc1OCC1CN(Cc2ccccc2)CCO1
InChIKey: MZGHPKFQFUACLN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit binding of [3H]spiperone to human recombinant Dopamine receptor D4.2 expressed on CHO cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 0, PSA 30.93, QED 0.82
Compound (SMILES): COc1ccccc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: YRAUTLYWIVLAAX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 347.84, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OCP(=O)(O)O)O1
InChIKey: BCRLPQARMLGSRS-RQJHMYQMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV 3B reverse transcriptase in MT2 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.21, ALogP -0.03, HBA 8, HBD 3, PSA 145.61, QED 0.52
Compound (SMILES): O=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OCc2ccccc2)c1
InChIKey: MSNGUHAVZJGMLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 436.45, ALogP 4.56, HBA 4, HBD 0, PSA 59.5, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(-c3ccccc3)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: NSUYYCLWHSMXLG-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 cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 375.47, ALogP 4.59, HBA 4, HBD 1, PSA 51.46, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: QNKLRMPQOSICFR-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 cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 317.36, ALogP 3.06, HBA 4, HBD 1, PSA 51.46, QED 0.88
Compound (SMILES): CN1C2CCC1[C@@H](CCc1ccccc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: KCICRXGLELYHLS-UTZODRGISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 339.91, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCCCCC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZBAOLJRIUUUODD-FUFFSDJGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.
Measurement: Ki = 155.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 319.92, ALogP 5.88, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: GHRJLZLPJSUIDV-KECWCRPSSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 594.8, ALogP 4.13, HBA 5, HBD 4, PSA 120, QED 0.25
Compound (SMILES): CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: URPKPLOGQTWZLC-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 567.76, ALogP 5.23, HBA 6, HBD 5, PSA 132.45, QED 0.14
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CC[N+]3(C)CCOCC3)c3ccccc23)cc1
InChIKey: XNGGKKVXOPZGNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.51, ALogP 3.67, HBA 4, HBD 0, PSA 40.46, QED 0.47
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIKey: JXGIWIPAGBAQOZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 605.74, ALogP 2.55, HBA 6, HBD 3, PSA 153.73, QED 0.2
Compound (SMILES): CCCCS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: RBHKBLFNBDRIPC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 585.75, ALogP 2.29, HBA 6, HBD 3, PSA 153.73, QED 0.23
Compound (SMILES): CCOC(=O)c1c(CC)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: LSMMQGJPNNFZFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.51, ALogP 4.38, HBA 6, HBD 0, PSA 52.93, QED 0.59
Compound (SMILES): CCOC(=O)c1c(CC)n(Cc2ccccc2)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: GCMYOOAJYOMGJH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 496.61, ALogP 5.89, HBA 6, HBD 0, PSA 52.93, QED 0.31
Compound (SMILES): CCC(CC)Oc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1
InChIKey: LYLXESWVERGTKQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.47, ALogP 4.55, HBA 4, HBD 0, PSA 59.5, QED 0.6
Compound (SMILES): CCC(C)COc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1
InChIKey: QXKXXNSMWCHTGY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.47, ALogP 4.41, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): O=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OC2CCC2)c1
InChIKey: PLFOOFNVJVQCNI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 400.42, ALogP 3.91, HBA 4, HBD 0, PSA 59.5, QED 0.71
Compound (SMILES): O=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OC2CCCC2)c1
InChIKey: WCYYNLFGFUQJMF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 414.45, ALogP 4.3, HBA 4, HBD 0, PSA 59.5, QED 0.68
Compound (SMILES): CCOc1ccccc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: AXFYZIQGQSZFPB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 361.87, ALogP 4.02, HBA 4, HBD 0, PSA 30.93, QED 0.74
Compound (SMILES): COc1cc2ncc(N[C@H]3CC[C@H](O)CC3)nc2cc1OC
InChIKey: CYVRFHRDWQAJGA-XYPYZODXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 303.36, ALogP 2.36, HBA 6, HBD 2, PSA 76.5, QED 0.9
Compound (SMILES): CCOc1cc(C#N)ccc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: SWEABPZSFFELQC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.88, ALogP 3.89, HBA 5, HBD 0, PSA 54.72, QED 0.72
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIKey: GMFZCHLJVCOHAA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 334.46, ALogP 4.73, HBA 3, HBD 0, PSA 36.26, QED 0.72
Compound (SMILES): CC1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: MJKGHXXXMDVBEW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 334.46, ALogP 4.73, HBA 3, HBD 0, PSA 36.26, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccccc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: GRYRYCIEQRBDRS-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 cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 299.37, ALogP 2.92, HBA 4, HBD 1, PSA 51.46, QED 0.88
Compound (SMILES): CNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: GAOIKELCZZPSSG-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.57, ALogP 2.5, HBA 6, HBD 5, PSA 132.45, QED 0.29
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: XGJADJYYZHOOAY-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 558.7, ALogP 4.71, HBA 6, HBD 4, PSA 120.42, QED 0.17
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)CO)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: GPWFFJYJAIOOMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 543.67, ALogP 4.96, HBA 7, HBD 3, PSA 100.88, QED 0.28
Compound (SMILES): CCCC(C)Oc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1
InChIKey: ICFXZBZASBXILF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 416.47, ALogP 4.55, HBA 4, HBD 0, PSA 59.5, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(Br)cc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: HCYLBYFACDSHSV-NREVGYPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 814.82, ALogP 5.4, HBA 7, HBD 6, PSA 157.89, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: NGDKIABSGYOZAO-NREVGYPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 770.37, ALogP 5.29, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: SSZTUGHAEIWGNG-ILMLRKPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 756.95, ALogP 4.69, HBA 7, HBD 6, PSA 161.55, QED 0.08
Compound (SMILES): CCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(SC)ccc2C1O3
InChIKey: COXRSODPRFBGSM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 436.58, ALogP 5.47, HBA 5, HBD 1, PSA 54.56, QED 0.42
Compound (SMILES): CCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIKey: JCJXWNVOVZEIHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 420.51, ALogP 4.76, HBA 5, HBD 1, PSA 63.79, QED 0.6
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)ccc2C2CC2)O1
InChIKey: YXISEZLIKDLBHD-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 343.4, ALogP 3.63, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): CCC(CC)c1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: OOANXJFGKWCWIB-RTBURBONSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.47, ALogP 4.65, HBA 4, HBD 1, PSA 51.46, QED 0.72
Compound (SMILES): Cc1cc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)c(C)c2)c1
InChIKey: BNIBDNOALUGLCI-PJHKVULZSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 354.42, ALogP 4.5, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): COc1ccc2c(c1)-c1ccc3c(c1C(c1ccc(Cl)cc1)O2)C(C)=CC(C)(C)N3
InChIKey: QHPLLVOQIJWVSH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 417.94, ALogP 7.1, HBA 3, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Br)cc1)Oc1ccc(Cl)cc1-3
InChIKey: NXOAZERTYTUOOS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 466.81, ALogP 7.86, HBA 2, HBD 1, PSA 21.26, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(-c2ccccc2)noc1CCc1ccccc1
InChIKey: HMVLNQGQWYEOQC-RMLRFSFXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.
Measurement: Ki = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 500.6, ALogP 6.33, HBA 7, HBD 1, PSA 94.15, QED 0.27
Compound (SMILES): COCCOc1ccccc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: RHNXTDHNOXEIMH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.9, ALogP 3.65, HBA 5, HBD 0, PSA 40.16, QED 0.61
Compound (SMILES): CC(=O)c1ccc(Cl)cc1OCC1CN(Cc2ccc(Cl)cc2)CCCO1
InChIKey: MURGRPALOSRXPQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 408.33, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(C)noc1CCc1ccccc1-c1ccccc1
InChIKey: AIPUGYVKGPVRPC-KDJFERLWSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 514.62, ALogP 6.64, HBA 7, HBD 1, PSA 94.15, QED 0.25
Compound (SMILES): CCOc1ccccc1OCC1CN(Cc2ccc(Cl)cc2Cl)CCO1
InChIKey: RJAGGCQGMGXWCT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.31, ALogP 4.67, HBA 4, HBD 0, PSA 30.93, QED 0.68
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C(C)C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: VGXGUJPBOIYJRO-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 cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.48, ALogP 3.75, HBA 6, HBD 1, PSA 69.92, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1
InChIKey: PFEJJOZKVMFZED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 322.41, ALogP 3.33, HBA 4, HBD 0, PSA 45.49, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCCNCC3)cc2)cc1
InChIKey: LVTJCSTYQPNIJJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 335.45, ALogP 3.29, HBA 4, HBD 1, PSA 48.29, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(Br)cc1
InChIKey: KLVMEQFTRMUXID-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 476.4, ALogP 3.51, HBA 5, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): CCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIKey: XQLXDIIVOCDWBZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 434.54, ALogP 5.15, HBA 5, HBD 1, PSA 63.79, QED 0.54
Compound (SMILES): CCCc1c(C(=O)OCC)c2c3c(ccc2n1C)OC1c2ccc(SC)cc2CCN1C3
InChIKey: GCLKZSBEVYSDDQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 450.6, ALogP 5.48, HBA 6, HBD 0, PSA 43.7, QED 0.38
Compound (SMILES): CC(C)Oc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1
InChIKey: RCAGXDZHLDUTOI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 388.41, ALogP 3.77, HBA 4, HBD 0, PSA 59.5, QED 0.72
Compound (SMILES): CC(C)COc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1
InChIKey: OGQFFTSKNPHVFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 402.44, ALogP 4.02, HBA 4, HBD 0, PSA 59.5, QED 0.67
Compound (SMILES): CCC(C)Oc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1
InChIKey: WZUXJHOWBDMZJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.44, ALogP 4.16, HBA 4, HBD 0, PSA 59.5, QED 0.67
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)cc1)Oc1cc(F)ccc1-3
InChIKey: FHSXWSTVPUQKCJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)cc1)Oc1ccc(F)cc1-3
InChIKey: NTTRQYICIVZJOG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)ccc2C2CCC2)O1
InChIKey: FPDGWLPNKJTZQU-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 357.43, ALogP 4.02, HBA 4, HBD 1, PSA 51.46, QED 0.82
Compound (SMILES): CCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: HVHRESFBGRZSMS-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.63, ALogP 3.88, HBA 6, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): CCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: AQJAFHZELYBXMJ-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 540.69, ALogP 4.88, HBA 7, HBD 4, PSA 129.65, QED 0.2
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: PMSBINLIZBHCDF-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.44, ALogP 4.05, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): CCCc1c(C(=O)OCC)c2c3c(ccc2n1C)OC1c2ccc(OC)cc2CCN1C3
InChIKey: QHLINTGFIHRERO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 434.54, ALogP 4.77, HBA 6, HBD 0, PSA 52.93, QED 0.54
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1
InChIKey: AVOGZFCXVGYVQZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 464.59, ALogP 3.03, HBA 4, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): CC(C)c1ccc(-c2cccc(F)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: AHVDPZLQANCRDN-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 345.41, ALogP 3.87, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)ccc2C(F)(F)F)O1
InChIKey: WWKQYHAFGOBLDP-ZIAGYGMSSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.33, ALogP 3.77, HBA 4, HBD 1, PSA 51.46, QED 0.66
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)ccc2C2CCCCC2)O1
InChIKey: CQLCSKXQNGSOLY-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 cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.48, ALogP 4.8, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)cc1)Oc1ccc(Cl)cc1-3
InChIKey: YXPFGIHHVMUHLF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): CCC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: LSFUFJYYLJNECE-VUROTCPHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 277.84, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(CN1CCOCC1)n1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: KBBXHAYJCWLNHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 398.51, ALogP 4.92, HBA 4, HBD 0, PSA 34.47, QED 0.45
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCCN2CCOCC2)c2ccccc12
InChIKey: QIABOANZZWYTLO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 398.51, ALogP 4.75, HBA 4, HBD 0, PSA 34.47, QED 0.44
Compound (SMILES): CC(C)C(NC(=O)Cn1cc(Cc2cccc(F)c2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: AXJLAJQUZFMOGM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 561.53, ALogP 4.6, HBA 6, HBD 2, PSA 106.5, QED 0.35
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(C)noc1CCc1ccc(-c2ccccc2)cc1
InChIKey: XNZCWVGSRAJBGB-KDJFERLWSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.
Measurement: Ki = 8.69 nM (pChEMBL 8.0600004196167)
Descriptors: MW 514.62, ALogP 6.64, HBA 7, HBD 1, PSA 94.15, QED 0.25
Compound (SMILES): NCCO
InChIKey: HZAXFHJVJLSVMW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 61.08, ALogP -1.06, HBA 2, HBD 2, PSA 46.25, QED 0.41
Compound (SMILES): CC1(C)C2CCC1(CCS(=O)(=O)N[C@H](Cc1cccc(C(=N)N)c1)C(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)C2
InChIKey: JNPJLUMJGJWVKP-QLSBTUPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 581.76, ALogP 0.69, HBA 7, HBD 3, PSA 170.8, QED 0.27
Compound (SMILES): CC(C)c1ccc(-c2ccccc2F)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: KSMFJPWAYPAKQZ-HUUCEWRRSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 345.41, ALogP 3.87, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): CCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: YQABTBCDLGEHRS-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 538.71, ALogP 5.05, HBA 6, HBD 4, PSA 120.42, QED 0.19
Compound (SMILES): CN1C2CCC1[C@@H](/C=C\c1ccccc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: VQILFFVIWGYQHG-MWODQPEFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 337.89, ALogP 5.62, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1cc(Cl)ccc1OCC1CN(Cc2ccc(Br)cc2)CCCO1
InChIKey: OTUBEIKPCDKCPU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.77, ALogP 4.78, HBA 4, HBD 0, PSA 30.93, QED 0.65
Compound (SMILES): COc1ccc(F)cc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: HNZMMMMXRKTIMB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 365.83, ALogP 3.77, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): COc1cc(Cl)ccc1OC[C@@H]1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: NYKHMWVVGNMFGN-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 382.29, ALogP 4.28, HBA 4, HBD 0, PSA 30.93, QED 0.75
Compound (SMILES): COc1ccc2ccccc2c1-c1ccc(C(C)C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: WFMHEDHHCWBSIB-RTBURBONSA-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 407.51, ALogP 4.9, HBA 5, HBD 1, PSA 60.69, QED 0.59
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(F)c(C)c1)Oc1ccc(F)cc1-3
InChIKey: NJABZHTZWQUIIY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 403.47, ALogP 7.03, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccc(F)cc1-3
InChIKey: SLVCUSXEYXHJIW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.45, ALogP 7.6, HBA 2, HBD 1, PSA 21.26, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(C)noc1CCc1ccc2ccccc2c1
InChIKey: UGDTYNSGMQYKGM-AZPGRJICSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 488.58, ALogP 6.12, HBA 7, HBD 1, PSA 94.15, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)CCO)c(F)c1
InChIKey: IAWYFQRAIGYURV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 283.3, ALogP -0.76, HBA 5, HBD 2, PSA 114.53, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccccc2)CC1
InChIKey: YAKMXJXZAGEXAX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.61, ALogP -0.04, HBA 6, HBD 3, PSA 153.73, QED 0.35
Compound (SMILES): COc1cc(C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1C
InChIKey: KIRQVCXFBXDMRQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 565.72, ALogP 0.9, HBA 7, HBD 3, PSA 162.96, QED 0.3
Compound (SMILES): Cc1ccc(C)c(-c2ccc(C(C)C)n2CC[C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: WEXBLGVLOVZWCC-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 355.48, ALogP 4.35, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): CCOC(=O)COc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1
InChIKey: HCFHMWMIALGRQP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 432.42, ALogP 2.92, HBA 6, HBD 0, PSA 85.8, QED 0.57
Compound (SMILES): CCOC(=O)C(C)Oc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1
InChIKey: WASPFBKLPKZFNP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.45, ALogP 3.31, HBA 6, HBD 0, PSA 85.8, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(C)=O)ccc1O
InChIKey: AFWKBSMFXWNGRE-ONEGZZNKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid protein 40
Measurement: Ki = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 192.21, ALogP 2, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CCOC(=O)C(C)(C)Oc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1
InChIKey: MAPYADHTVJWATH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 460.47, ALogP 3.7, HBA 6, HBD 0, PSA 85.8, QED 0.53
Compound (SMILES): COc1ccc(C(F)(F)F)cc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: UKYMAZYHBIKNIO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.84, ALogP 4.65, HBA 4, HBD 0, PSA 30.93, QED 0.69
Compound (SMILES): CN1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NRTKDGANVXKTQD-HSZRJFAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.61, ALogP 1.79, HBA 5, HBD 3, PSA 119.59, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)C(N)Cc2cccc(C(=N)N)c2)CC1
InChIKey: RXIWFKTYURFNOC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 353.45, ALogP -1.06, HBA 5, HBD 3, PSA 133.58, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WZRVKMMDDNEWAV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 571.73, ALogP 1.9, HBA 6, HBD 3, PSA 153.73, QED 0.25
Compound (SMILES): CCOc1ccccc1OCC1CN(Cc2ccc(F)cc2)CCO1
InChIKey: SWIAKCKADZHKFN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 345.41, ALogP 3.5, HBA 4, HBD 0, PSA 30.93, QED 0.77
Compound (SMILES): CC(C)c1ccc(-c2ccccc2Cl)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: HKCTYZKXOAMQGS-HUUCEWRRSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 361.87, ALogP 4.39, HBA 4, HBD 1, PSA 51.46, QED 0.8
Compound (SMILES): CCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: FFQQLHXSDCVRAG-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 497.62, ALogP 3.28, HBA 6, HBD 5, PSA 132.45, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(-c2ccccc2)noc1CCc1cccc(OC)c1
InChIKey: QCUCGGLZTFSKRO-QCWLDUFUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.62, ALogP 6.34, HBA 8, HBD 1, PSA 103.38, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(-c2ccccc2)noc1CCc1cccc(Br)c1
InChIKey: LSXRJFMSLRBEHB-RMLRFSFXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.
Measurement: Ki = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 579.49, ALogP 7.09, HBA 7, HBD 1, PSA 94.15, QED 0.21
Compound (SMILES): CCOc1cc(Cl)ccc1OCC1CN(Cc2ccc(Cl)cc2)CCCO1
InChIKey: UQZRGJCMXCCCFJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.34, ALogP 5.06, HBA 4, HBD 0, PSA 30.93, QED 0.64
Compound (SMILES): CCCc1ccccc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: AJIUZQXFIWGVET-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 359.9, ALogP 4.57, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): COc1ccccc1OCC1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIKey: NWVGUDQMIURIMB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 382.29, ALogP 4.28, HBA 4, HBD 0, PSA 30.93, QED 0.75
Compound (SMILES): COc1ccccc1OCC1CN(Cc2ccc(C(F)(F)F)cc2)CCO1
InChIKey: DUJBVUVXVBHUGZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 381.39, ALogP 3.99, HBA 4, HBD 0, PSA 30.93, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1OCC1CN(Cc2ccccc2)CCO1
InChIKey: QQUDXXZNNWIXGN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.84, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): CN1C2CCC1C(C(=O)OC/C=C/I)C(c1ccccc1)C2
InChIKey: PTARSFHGDDMYOJ-BJMVGYQFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat striatal synaptic membranes
Measurement: IC50 = 875.9 nM (pChEMBL 6.059999942779541)
Descriptors: MW 411.28, ALogP 3.74, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): Cc1c(C)c(S(=O)(=O)N[C@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2
InChIKey: ONUNOWVVELQNRN-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 619.81, ALogP 1.99, HBA 7, HBD 3, PSA 162.96, QED 0.3
Compound (SMILES): O=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OC2CCCCC2)c1
InChIKey: NLJIBRZHMWGSMN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.48, ALogP 4.69, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CCO)CC2)c1
InChIKey: SVQXGJDWUSQUPO-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 509.63, ALogP 1.15, HBA 6, HBD 4, PSA 139.82, QED 0.25
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NRTKDGANVXKTQD-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 479.61, ALogP 1.79, HBA 5, HBD 3, PSA 119.59, QED 0.35
Compound (SMILES): CCC(CC)c1ccc(C(CC)CC)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: OKNAQZCHMPMIGW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.52, ALogP 4.75, HBA 4, HBD 1, PSA 51.46, QED 0.65
Compound (SMILES): CCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: XZAOLFDZAYYPQV-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 498.61, ALogP 3.71, HBA 7, HBD 4, PSA 129.65, QED 0.28
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(C)noc1CCc1ccccc1
InChIKey: CRLMTSNPZQVYBD-DARPEHSRSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.52, ALogP 4.97, HBA 7, HBD 1, PSA 94.15, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(SCCCCO)c(F)c1
InChIKey: VCSKMHJYQZYTKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 279.36, ALogP 1.34, HBA 4, HBD 2, PSA 80.39, QED 0.61