lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: UEGCVARAGOWYMY-RVHYNSKXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 5633 nM (pChEMBL 5.25)
Descriptors: MW 496.56, ALogP 1.53, HBA 6, HBD 4, PSA 144.91, QED 0.35
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCCc1ccccc1
InChIKey: YSOWDIROXDYGJM-FTJBHMTQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.61, ALogP 3.64, HBA 5, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: INPCCFXNOLNBBO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.75
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIKey: WUACSCWYLJHDBV-HNNHSTSXSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Evaluated for the binding affinity against 5-hydroxytryptamine 1D receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 486.61, ALogP 4.26, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChIKey: CJBJHOAVZSMMDJ-HEXNFIEUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease V82A
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 547.67, ALogP 2.38, HBA 8, HBD 3, PSA 140.42, QED 0.36
Compound (SMILES): Cc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c(C#N)c1
InChIKey: ZFOIWGFSCMNLFS-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.54, ALogP 4.96, HBA 6, HBD 1, PSA 101.67, QED 0.54
Compound (SMILES): CCCN[C@@H]1CCc2c(C(=O)OC)cccc2[C@@H]1C
InChIKey: IKYFNUXRYHSJTJ-XHDPSFHLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was measured at cloned mammalian dopamine D3 receptor expressed in CHO-K1 cells (using [3H]- spiperone)
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 261.37, ALogP 2.89, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N(C)C
InChIKey: FICMSWGEHHLVLO-UXHICEINSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.51, ALogP 2.37, HBA 5, HBD 2, PSA 107.02, QED 0.58
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCCCC4)cc3c2)cc1
InChIKey: CKFMMVLRYYANSV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCC1
InChIKey: BZYFYLPNTYTHJE-KPZIQFQPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.62, ALogP 5.69, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCC1
InChIKey: BZYFYLPNTYTHJE-IDPDDZHTSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.62, ALogP 5.69, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCn4ccnc4)cc3c2)cc1
InChIKey: LVZJESUDRWGMGZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 313.36, ALogP 4.41, HBA 4, HBD 0, PSA 54.75, QED 0.56
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: NBGOTRKECBBASK-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: pBinding potency by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.54, ALogP 4.6, HBA 4, HBD 0, PSA 45.92, QED 0.61
Compound (SMILES): CC1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)CC1
InChIKey: HRPKXNNRDDPCBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.46, ALogP 5.25, HBA 3, HBD 0, PSA 40.17, QED 0.65
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCN(C)CC1
InChIKey: IHNXSBCQZROJCS-PKTZIBPZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 1895 nM (pChEMBL 5.71999979019165)
Descriptors: MW 494.59, ALogP 2.06, HBA 6, HBD 2, PSA 110.26, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC(O)C4)cc3c2)cc1
InChIKey: GXIARDOKAMVMMN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 332.4, ALogP 3.58, HBA 4, HBD 1, PSA 60.4, QED 0.79
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: SUXVYLBRHCOYGN-IAGOWNOFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 344.46, ALogP 5.39, HBA 3, HBD 0, PSA 40.17, QED 0.64
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: VSXVVMCROPSSBG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIKey: FVPGRDMKNFHMAJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte PNP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 309.16, ALogP 3.14, HBA 4, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): c1coc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)c1
InChIKey: DFFAOEIYJAUHBL-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 390.49, ALogP 3, HBA 6, HBD 2, PSA 74.91, QED 0.48
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCC(O)C4)cc3c2)nc1)N1CCOCC1
InChIKey: OPORWMPRRDKQPR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.5, ALogP 2.58, HBA 6, HBD 1, PSA 79.04, QED 0.68
Compound (SMILES): CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C
InChIKey: ZULJGOSFKWFVRX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.39, ALogP 0.84, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1ccccc1
InChIKey: OEVLRZHPDAKFSL-RPBOFIJWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 501.58, ALogP 3.6, HBA 5, HBD 3, PSA 115.81, QED 0.35
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: QTEIHMLBMPKKIZ-RPWUZVMVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.56, ALogP 3.92, HBA 5, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: UNPAATNKWLYEKL-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 414.56, ALogP 3.96, HBA 5, HBD 2, PSA 61.77, QED 0.46
Compound (SMILES): c1ccc(CO[C@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: ZIFAINJUDMIJOM-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 387.49, ALogP 3.58, HBA 5, HBD 1, PSA 58.97, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C
InChIKey: NAYHGPCOIURHDG-ZEQRLZLVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 498.69, ALogP 5.16, HBA 5, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): CNC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: CLDWFWQEHSJBDI-MOPGFXCFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 2.03, HBA 5, HBD 3, PSA 115.81, QED 0.53
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCCCC4)cc3c2)nc1)N1CCOCC1
InChIKey: RPBNYUHYVUUVSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.55, ALogP 4.39, HBA 5, HBD 0, PSA 58.81, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc(Br)cc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: HCFZUTSDEMKXQB-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 490.39, ALogP 5.54, HBA 5, HBD 1, PSA 77.88, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)ccc2o1
InChIKey: STRFUFNUDIMYMO-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 419.53, ALogP 3.99, HBA 5, HBD 0, PSA 58.81, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCCCC4)cc3c2)cc1)N1CCOCC1
InChIKey: DCLOKKGTZFTADV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 432.56, ALogP 4.99, HBA 4, HBD 0, PSA 45.92, QED 0.57
Compound (SMILES): CC1CCN(CCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)ccc3o2)CC1
InChIKey: PWTQSKSCUUEZIK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 432.56, ALogP 4.85, HBA 4, HBD 0, PSA 45.92, QED 0.58
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: KFHYZKCRXNRKRC-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCCC4)cc3c2)cc1)N1CCOCC1
InChIKey: XTRCLTAVBBHIAR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 418.54, ALogP 4.6, HBA 4, HBD 0, PSA 45.92, QED 0.61
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: BQAYROGJKLQKEO-WOJBJXKFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 432.56, ALogP 4.99, HBA 4, HBD 0, PSA 45.92, QED 0.57
Compound (SMILES): Cc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: VGBBXLWOWUXXFE-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.52, ALogP 5, HBA 7, HBD 1, PSA 121.02, QED 0.29
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: QOZSXRMOBARPHS-OYRHEFFESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 446.59, ALogP 5.38, HBA 4, HBD 0, PSA 45.92, QED 0.53
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCOCC4)cc3c2)nc1)N1CCOCC1
InChIKey: YKVQQYCLIBHWNP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.5, ALogP 2.84, HBA 6, HBD 0, PSA 68.04, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCC4)cc3c2)nc1)N1CCOCC1
InChIKey: RRLCACGGDHPKNQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 405.5, ALogP 3.61, HBA 5, HBD 0, PSA 58.81, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCOCC4)cc3c2)cc1)N1CCOCC1
InChIKey: HUJKWBXBMZQQER-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.51, ALogP 3.45, HBA 5, HBD 0, PSA 55.15, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CC=CCC4)cc3c2)cc1)N1CCOCC1
InChIKey: LPLQDVMVHQTAGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.52, ALogP 4.38, HBA 4, HBD 0, PSA 45.92, QED 0.58
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: BOROQFAWARDBDC-RPBOFIJWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 580.66, ALogP 2.25, HBA 7, HBD 4, PSA 175.97, QED 0.24
Compound (SMILES): CC1CCCCN1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: AWAROEZGWJEDHM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.56, ALogP 4.99, HBA 4, HBD 0, PSA 45.92, QED 0.57
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)c(F)c1
InChIKey: HOPAKVCSWOPJNE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.52, ALogP 4.59, HBA 5, HBD 1, PSA 72.31, QED 0.35
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2C)cc1
InChIKey: KJCXLXDHBFOZQE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 457.56, ALogP 4.42, HBA 6, HBD 1, PSA 83.39, QED 0.43
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCC[C@H]4CO)cc3c2)cc1)N1CCOCC1
InChIKey: QPELKPGNVCYMRF-QHCPKHFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 434.54, ALogP 3.57, HBA 5, HBD 1, PSA 66.15, QED 0.64
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CC=CCC4)cc3c2)cc1
InChIKey: ZLCKROBKBCZLCK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.42, ALogP 4.78, HBA 3, HBD 0, PSA 40.17, QED 0.65
Compound (SMILES): CC1CCCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: IHTBDEYRRPLDAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 344.46, ALogP 5.39, HBA 3, HBD 0, PSA 40.17, QED 0.64
Compound (SMILES): CC1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: KFHYZKCRXNRKRC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): O[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: JTVYMVFYAVFWMD-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 297.36, ALogP 1.36, HBA 5, HBD 2, PSA 69.97, QED 0.76
Compound (SMILES): c1ccc(CNC[C@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: JCFDYNJSFCXYRT-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 400.53, ALogP 3.4, HBA 5, HBD 2, PSA 61.77, QED 0.48
Compound (SMILES): CCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: UPDIQEKNPVBXAI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase by microsomal MAI2 assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 507.76, ALogP 9.12, HBA 3, HBD 1, PSA 55.4, QED 0.13
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC[C@@H]4CC(=O)O)cc3c2)cc1
InChIKey: NCMSUHYICCGPAP-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.44, ALogP 4.45, HBA 4, HBD 1, PSA 77.47, QED 0.69
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c(O)[nH]ccc-2n1
InChIKey: JVQJCQBAVSSDPP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 476.97, ALogP 3.12, HBA 6, HBD 2, PSA 106.6, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCCCCC4)cc3c2)cc1
InChIKey: CEVDQDHDUGZWIN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 344.46, ALogP 5.39, HBA 3, HBD 0, PSA 40.17, QED 0.64
Compound (SMILES): Nc1[nH]ccc2nc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3=O)cc1-2
InChIKey: FMTDDSTZJAFGJG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 475.98, ALogP 3, HBA 6, HBD 2, PSA 112.39, QED 0.47
Compound (SMILES): CN(C)[C@@H]1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)C1
InChIKey: ARDRZCADVURIHZ-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 359.47, ALogP 4.15, HBA 4, HBD 0, PSA 43.41, QED 0.69
Compound (SMILES): CN(C)[C@H]1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)C1
InChIKey: ARDRZCADVURIHZ-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 359.47, ALogP 4.15, HBA 4, HBD 0, PSA 43.41, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC[C@@H]4CO)cc3c2)cc1
InChIKey: JFCPJZQAWZEYPU-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.43, ALogP 3.97, HBA 4, HBD 1, PSA 60.4, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC[C@H]4CO)cc3c2)cc1
InChIKey: JFCPJZQAWZEYPU-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 346.43, ALogP 3.97, HBA 4, HBD 1, PSA 60.4, QED 0.76
Compound (SMILES): Nc1nc(O)c2c(n1)N(Cc1cccs1)C(N)N2
InChIKey: QBNDMLFHVRRQSV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 1 mM phosphate
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 264.31, ALogP 0.5, HBA 8, HBD 4, PSA 113.32, QED 0.62
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)OC(C)C
InChIKey: LAQXJGUAIIHFMN-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration was measured against plasma renin from dog
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 649.79, ALogP 2.54, HBA 8, HBD 4, PSA 162.95, QED 0.18
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3ccncc3CO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: YBCQOWWJDRETOA-PCFKBGPBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citreated whole blood; No significant effect at 10 uM
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 508.66, ALogP 4.97, HBA 6, HBD 2, PSA 92.12, QED 0.39
Compound (SMILES): N=C(NCc1ccccc1OC(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIKey: KZHQQVQAVWJTDA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2A subtype was determined using FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.17, ALogP 5.01, HBA 2, HBD 2, PSA 45.11, QED 0.59
Compound (SMILES): N=C(NCc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: WBFUEKKZEAZFII-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2A subtype was determined using FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.62, ALogP 4.76, HBA 1, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): N=C(NCc1ccccc1C(F)(F)F)c1ccc(OC(F)(F)F)cc1
InChIKey: YGOCAMFQDLFNQK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 362.27, ALogP 4.72, HBA 2, HBD 2, PSA 45.11, QED 0.47
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(OS(=O)(=O)C(F)(F)F)cccc2[C@@H]1C
InChIKey: MUVDWLPPMXZXRR-XJKSGUPXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was measured at cloned mammalian dopamine D3 receptor expressed in CHO-K1 cells (using [3H]- spiperone)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.47, ALogP 4.46, HBA 4, HBD 0, PSA 46.61, QED 0.51
Compound (SMILES): N=C(N)c1cccc(-c2noc(N)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: CXBBRHOHUBQVKY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against trypsin
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 476.52, ALogP 2.77, HBA 7, HBD 5, PSA 191.18, QED 0.21
Compound (SMILES): CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4C)cc23)C1
InChIKey: BDAPYHMNZXWDPN-ZCYQVOJMSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 460.62, ALogP 4.16, HBA 4, HBD 1, PSA 51.81, QED 0.52
Compound (SMILES): CCCN[C@@H]1CCc2c(OS(=O)(=O)C(F)(F)F)cccc2[C@@H]1C
InChIKey: VQKRNRNICNEGLE-GXFFZTMASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was measured at cloned mammalian dopamine D3 receptor expressed in CHO-K1 cells (using [3H]- spiperone)
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 351.39, ALogP 3.33, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): C[C@@H](c1ccccc1)N(C)C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1
InChIKey: QYMZFCVJJRAAID-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 442.61, ALogP 4.37, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1
InChIKey: DWFQDOFCYOGPNR-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.58, ALogP 3.8, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CC1(C)OC[C@@H](C/C=C\CCCC(=O)O)[C@@H](c2ccccc2)O1
InChIKey: NCTKBYPUWBMEBQ-CDITXYPMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit U-46,619-induced contraction of isolated strips of guinea pig tracheal chain, which is the measure of thromboxane receptor antagonism
Measurement: Kd = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 318.41, ALogP 4.33, HBA 3, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1)c1ccccc1
InChIKey: YFFOJTGAWSVILK-UNMCSNQZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.58, ALogP 4.02, HBA 5, HBD 2, PSA 61.77, QED 0.42
Compound (SMILES): C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1
InChIKey: IKUAJUBZHRXQPW-PTLVVNQVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 446.6, ALogP 4.03, HBA 4, HBD 3, PSA 69.39, QED 0.46
Compound (SMILES): O=C1N[C@@H](Cc2ccc3[nH]cc(CCN4CC[C@@H](CNCc5ccccc5)C4)c3c2)CO1
InChIKey: DZFRWAZJFQMVAM-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 432.57, ALogP 3.47, HBA 4, HBD 3, PSA 69.39, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChIKey: MIQPIUSUKVNLNT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 serine protease expressed using Benzoyl-Nle-Lys-Arg-Arg-AMC as substrate measured preincubated for 3 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 273.24, ALogP 2.55, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): COCc1onc(-c2cccc(C(=N)N)c2)c1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: GLMPXCWPQNWBLX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against trypsin
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 505.56, ALogP 3.34, HBA 7, HBD 4, PSA 174.39, QED 0.21
Compound (SMILES): COCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: CSZCUWDVIVOGJP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against trypsin
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 507.57, ALogP 2.43, HBA 7, HBD 4, PSA 169.95, QED 0.27
Compound (SMILES): CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
InChIKey: WCJFBSYALHQBSK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 295.43, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CNCCc1c[nH]c2ccccc12
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 174.25, ALogP 1.93, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): c1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(Cn5cncn5)cc34)C2)cc1
InChIKey: ZSQABFNIRUWZON-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 414.56, ALogP 3.46, HBA 5, HBD 2, PSA 61.77, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: BINXAIIXOUQUKC-UIPNDDLNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 562.69, ALogP 2.8, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2conc2-c2cccc(C(=N)N)c2)cc1
InChIKey: GBHRGFDZVUNZDA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against trypsin
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 460.52, ALogP 3.95, HBA 6, HBD 3, PSA 139.14, QED 0.29
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN3CC[C@@H](CNCc4ccccc4)C3)c2c1
InChIKey: MGCUTECDFDAQCK-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 440.61, ALogP 2.87, HBA 4, HBD 3, PSA 77.23, QED 0.45
Compound (SMILES): N=C(N)c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1
InChIKey: PRMSFVUWLBPPLY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity of compound toward human thrombin was evaluated
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 462.98, ALogP 2.87, HBA 5, HBD 2, PSA 107.56, QED 0.45
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: DCIRDTIBHJXEGG-HDICACEKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 358.49, ALogP 5.78, HBA 3, HBD 0, PSA 40.17, QED 0.59
Compound (SMILES): O=C(O)Cn1ccc(=O)n(Cc2ccc(Cl)c([N+](=O)[O-])c2)c1=O
InChIKey: SRSCMKAWNIMFBH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 339.69, ALogP 0.7, HBA 7, HBD 1, PSA 124.44, QED 0.63
Compound (SMILES): COC[C@H]1ON=C(c2cccc(C(=N)N)c2)[C@@H]1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: AJBJMUBGBAOKFY-IFMALSPDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against trypsin
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 507.57, ALogP 2.29, HBA 7, HBD 4, PSA 169.95, QED 0.27
Compound (SMILES): N=C(N)c1cccc(C2=NO[C@H](Cn3cnnn3)[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: KXALYIJQISMIND-IFMALSPDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against trypsin
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 545.59, ALogP 1.33, HBA 10, HBD 4, PSA 204.32, QED 0.19
Compound (SMILES): NNCc1cccc(O)c1
InChIKey: OFKWWALNMPEOSZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 138.17, ALogP 0.36, HBA 3, HBD 3, PSA 58.28, QED 0.41
Compound (SMILES): OC[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: QYBNKBNKUCJAOT-UQBPGWFLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 430.56, ALogP 2.94, HBA 6, HBD 3, PSA 82, QED 0.38
Compound (SMILES): C[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: UNPAATNKWLYEKL-UXHICEINSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 414.56, ALogP 3.96, HBA 5, HBD 2, PSA 61.77, QED 0.46
Compound (SMILES): c1ccc(CCNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: YBPOESBQEVHYKW-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 414.56, ALogP 3.45, HBA 5, HBD 2, PSA 61.77, QED 0.41
Compound (SMILES): C[C@H]1ON=C(c2cccc(C(=N)N)c2)[C@@H]1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: MADZMQMBPVBDFK-SPLOXXLWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against trypsin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.55, ALogP 2.66, HBA 6, HBD 4, PSA 160.72, QED 0.32
Compound (SMILES): COCc1onc(-c2cccc(C(=N)N)c2)c1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cn1
InChIKey: JXIMXKWLTVKHDN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against trypsin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.54, ALogP 2.73, HBA 8, HBD 4, PSA 187.28, QED 0.21
Compound (SMILES): N=C(N)c1cccc(-c2noc(CO)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: RNSWPSOIKQUFMX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against trypsin
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.53, ALogP 2.68, HBA 7, HBD 5, PSA 185.39, QED 0.19
Compound (SMILES): CCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-QGZVFWFLSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-YLJYHZDGSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)ccc2o1
InChIKey: IAKBYDDHAFZACO-RTBURBONSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 433.55, ALogP 4.38, HBA 5, HBD 0, PSA 58.81, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)C[C@@H]1CCCN1CCc1c[nH]c2ccc(-n3cnnc3)cc12
InChIKey: DABOBNYSAYZCKM-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.56, ALogP 3.89, HBA 5, HBD 1, PSA 52.98, QED 0.48
Compound (SMILES): c1cc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)co1
InChIKey: JRKHYIHTLFNPGD-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 390.49, ALogP 3, HBA 6, HBD 2, PSA 74.91, QED 0.48
Compound (SMILES): c1cc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)ccn1
InChIKey: ZTDYUDNKAHGYSQ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 401.52, ALogP 2.8, HBA 6, HBD 2, PSA 74.66, QED 0.47
Compound (SMILES): N=C(N)c1cccc(-c2noc(C(F)(F)F)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: NBCIJTOXVLEBOC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against trypsin
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 529.5, ALogP 4.21, HBA 6, HBD 4, PSA 165.16, QED 0.22
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)CC(=O)OC(C)C
InChIKey: UXEBFVSPJTVVLH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration was measured against plasma renin from dog
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 663.82, ALogP 2.93, HBA 8, HBD 4, PSA 162.95, QED 0.17
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1
InChIKey: FJIBYMWCVCRSIO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against trypsin
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 545.59, ALogP 1.47, HBA 10, HBD 4, PSA 204.32, QED 0.19
Compound (SMILES): OC[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: QYBNKBNKUCJAOT-DFBJGRDBSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 430.56, ALogP 2.94, HBA 6, HBD 3, PSA 82, QED 0.38
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(I)c2)C[C@H]1C
InChIKey: LYCSRKIBELQQIZ-YZIHRLCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity was evaluated in guinea pig ileum (GPI) preparations at Opioid receptor mu 1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 545.51, ALogP 5.44, HBA 3, HBD 0, PSA 26.79, QED 0.33
Compound (SMILES): CC1CCN(CCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cn4)ccc3o2)CC1
InChIKey: WICYEJWLHJNDAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.55, ALogP 4.24, HBA 5, HBD 0, PSA 58.81, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCCC4)cc3c2)nc1)N1CCOCC1
InChIKey: XNUIRGHKJISNSI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 419.53, ALogP 4, HBA 5, HBD 0, PSA 58.81, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCC[C@@H]4CO)cc3c2)nc1)N1CCOCC1
InChIKey: FBGJMDVVDCECQO-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.52, ALogP 2.97, HBA 6, HBD 1, PSA 79.04, QED 0.64
Compound (SMILES): CN1C2CCC1CC(NC(=O)c1cnn3ccccc13)C2
InChIKey: NYZBMEKUSBPHTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 1.69, HBA 4, HBD 1, PSA 49.64, QED 0.91
Compound (SMILES): COc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc1O
InChIKey: BXDRTHBTGNNTEW-NHCUHLMSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 456.4, ALogP 2.83, HBA 10, HBD 6, PSA 166.14, QED 0.25
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCCC4)cc3c2)cc1
InChIKey: NAQIDFISILZVAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 316.4, ALogP 4.61, HBA 3, HBD 0, PSA 40.17, QED 0.71