lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: XVBPXSHOAVVRID-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 607.66, ALogP 3.8, HBA 9, HBD 2, PSA 160.42, QED 0.18
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC[C@H](C(=O)OCc3ccccc3)C2)c(C(C)C)c1
InChIKey: OXUHCWOWSJTBCS-NHZFLZHXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 674.91, ALogP 6.21, HBA 6, HBD 3, PSA 142.65, QED 0.11
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)OCc2ccccc2)c1
InChIKey: ZOOBSCBTPJHQGN-VWLOTQADSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 487.58, ALogP 3.76, HBA 5, HBD 3, PSA 122.34, QED 0.19
Compound (SMILES): CNC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C1
InChIKey: KIAURGGQAXXCJA-CUBQBAPOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 597.83, ALogP 4.22, HBA 5, HBD 4, PSA 145.45, QED 0.23
Compound (SMILES): COc1cc(/C=C/c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: CUPAUTLMZBTYGL-SNAWJCMRSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (tg)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.38, ALogP 2.39, HBA 8, HBD 2, PSA 118.4, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C(C)(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: KFCJVCKIWKNMNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 461-645
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 446.47, ALogP 4.14, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): COc1cccc(/C=C2/C(=O)CC3(c4cccc(O)c4)CCN(C)C2C3)c1
InChIKey: VLVOHDGUYOEEQC-UDWIEESQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 363.46, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): OCCCCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: KKRBQCLHDJIEFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 322.41, ALogP 3.56, HBA 5, HBD 1, PSA 63.83, QED 0.64
Compound (SMILES): OCCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: LBYCISNWPWLBTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 294.36, ALogP 2.78, HBA 5, HBD 1, PSA 63.83, QED 0.71
Compound (SMILES): OCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: NMWGICDYNHEGFX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 280.33, ALogP 2.39, HBA 5, HBD 1, PSA 63.83, QED 0.78
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: OAFCUWPULJWWTF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 583.64, ALogP 3.49, HBA 6, HBD 3, PSA 134.07, QED 0.31
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: YCUQRVLXIFFFNB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against Opioid receptor mu 1
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 583.64, ALogP 3.49, HBA 6, HBD 3, PSA 134.07, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: SSYPATBDYOCKHJ-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 319.89 nM (pChEMBL 6.5)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): CNC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: USAJHRPHUPIVLS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 592.65, ALogP 2.99, HBA 8, HBD 3, PSA 163.22, QED 0.17
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VITDWMDDGMNHHH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 578.63, ALogP 2.73, HBA 8, HBD 3, PSA 177.21, QED 0.18
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc4ccccc4c3)C1C2
InChIKey: ONTJNYPJIFDYJB-OEAKJJBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 383.49, ALogP 4.93, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): O=c1ccc2ccc(OCc3ccccc3)cc2o1
InChIKey: QDLFCBKKECTJSK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 252.27, ALogP 3.37, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccccc3C#N)cc2oc1=O
InChIKey: QETCJXAGEMNSOG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 305.33, ALogP 3.86, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): COC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: KCDSCNQVYBHSRN-BJKOFHAPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 1901.08 nM (pChEMBL 5.71999979019165)
Descriptors: MW 522.63, ALogP 2.57, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc3ccccc23)C(=O)N2CCCCC2)c1
InChIKey: SFYGGBIILXMJDK-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 609.54 nM (pChEMBL 6.210000038146973)
Descriptors: MW 464.59, ALogP 3.03, HBA 4, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)c1
InChIKey: SHAPLXCLVYRXBM-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 450.56, ALogP 2.64, HBA 4, HBD 3, PSA 116.35, QED 0.38
Compound (SMILES): OC[C@]12C3N(Cc4ccccc4)C4[C@](CO)(C5N(Cc6ccccc6)C1[C@]3(CO)[C@@H](c1ccccc1)[C@]54CO)[C@@H]2c1ccccc1
InChIKey: MHLQADKLDLZTOZ-HBQRIPMESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for its binding affinity against HIV-1 protease
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 614.79, ALogP 4.02, HBA 6, HBD 4, PSA 87.4, QED 0.22
Compound (SMILES): Cc1cccc(-c2ccccc2OCC2=NCCN2)n1
InChIKey: GLMXXNANUJWHRB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 2.44, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): Cc1ccnc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: IJAUTLCFHWJTKE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 2.44, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): Cc1cccnc1-c1ccccc1OCC1=NCCN1
InChIKey: ZWIHQOQCOUAKNQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 2.44, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): Cc1c(C)c2ccc(NC(=O)c3ccccc3)cc2oc1=O
InChIKey: OEUPIRRYTCNQRS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PAPWWRYYLPOWNO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 575.67, ALogP 3.03, HBA 8, HBD 3, PSA 156.9, QED 0.17
Compound (SMILES): O=C1CCc2ccc(OCc3ccccc3)cc2N1
InChIKey: PPEXFAOKNGMYRZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 90400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 253.3, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): N[C@@H](C(=O)O)[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: ZHXBCPSYEAQEHB-PSASIEDQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.67, ALogP 1.31, HBA 3, HBD 3, PSA 100.62, QED 0.74
Compound (SMILES): c1ccc(-c2ccncc2)c(OCC2=NCCN2)c1
InChIKey: XUDKBTKAFPWCCT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 253.31, ALogP 2.13, HBA 4, HBD 1, PSA 46.51, QED 0.91
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCCCN2CCCCC2)CC1
InChIKey: WZJMYYHCUDSVPE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity at cloned Neuropeptide Y-1 receptor expressed in AV-12 cells is evaluated.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 537.19, ALogP 7.34, HBA 5, HBD 0, PSA 33.53, QED 0.23
Compound (SMILES): COc1ccc(/C=C/c2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: QVQZNYVDWFENII-NSCUHMNNSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (tg)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 293.33, ALogP 2.37, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): c1ccc(COc2ccc3c(c2)OCC3)cc1
InChIKey: LIGUHHPSWRMXSB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 226.28, ALogP 3.2, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): COC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: YPWYAMXNARFYGB-WUFINQPMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 570.67, ALogP 3.14, HBA 6, HBD 3, PSA 142.65, QED 0.17
Compound (SMILES): CC(C)n1cnc2c(C(=O)N[C@H]3CN4CCC3CC4)cc(Cl)cc21
InChIKey: OGXMGJGFLBSEJW-HNNXBMFYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.86, ALogP 3.09, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3n[nH]cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FQZFDCXROFCGHP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 484-558
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 390.36, ALogP 2.91, HBA 8, HBD 3, PSA 135.26, QED 0.43
Compound (SMILES): O=c1oc2cc(OCc3ccccc3)ccc2c2ccccc12
InChIKey: VABIAROAZJNLBQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 302.33, ALogP 4.53, HBA 3, HBD 0, PSA 39.44, QED 0.41
Compound (SMILES): CCN(Cc1cnc2nc(N)nc(N)c2c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: NCMHTKRKBAUPSS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (tg)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 384.44, ALogP 2.24, HBA 9, HBD 2, PSA 121.64, QED 0.63
Compound (SMILES): c1ccc(COc2ccc3ccccc3c2)cc1
InChIKey: WLTCCDHHWYAMCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 234.3, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.65
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3cccc4ccccc34)cc2c2nc(-c3ccco3)nn12
InChIKey: GQCGUWPDYGWRML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 548.99, ALogP 6.43, HBA 8, HBD 2, PSA 115.17, QED 0.25
Compound (SMILES): COC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIKey: BNYYIHNNEJFYDY-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 990.83 nM (pChEMBL 6)
Descriptors: MW 514.65, ALogP 2.2, HBA 6, HBD 3, PSA 142.65, QED 0.28
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCCC2)c1
InChIKey: BMBUOWWYVODQOG-VWLOTQADSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 609.54 nM (pChEMBL 6.210000038146973)
Descriptors: MW 492.65, ALogP 3.81, HBA 4, HBD 3, PSA 116.35, QED 0.34
Compound (SMILES): COc1cc(N(C=O)Cc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: CEQFUVIGWFFFGQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (tg)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.4, ALogP 1.38, HBA 9, HBD 2, PSA 138.71, QED 0.58
Compound (SMILES): O=c1oc2cc(OCc3ccccc3)ccc2s1
InChIKey: BIRJEQFYQXARRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 258.3, ALogP 3.43, HBA 4, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): O=C1OCc2ccc(OCc3ccccc3)cc21
InChIKey: HUQHGGFJJGKEJU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 240.26, ALogP 2.94, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)OCc2ccccc2)c1
InChIKey: MXGWCVWRDPMVLC-SZAHLOSFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 646.77, ALogP 4.71, HBA 6, HBD 3, PSA 142.65, QED 0.11
Compound (SMILES): CC/N=N/Nc1cc(-c2c(N)nc(N)nc2CC)ccc1Cl
InChIKey: CPYNKCXEGCQNNF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity of Pneumocystis carinii growth culture against dihydrofolate reductase. 
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 319.8, ALogP 3.32, HBA 6, HBD 3, PSA 114.57, QED 0.58
Compound (SMILES): COc1cc(CC2NCCc3cc(O)c(O)c(I)c32)cc(OC)c1OC
InChIKey: RHEGWTHJUCANNE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Inhibitory activity against Beta-1 adrenergic receptor in guinea pig atria after treatment with the compound
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 471.29, ALogP 3.16, HBA 6, HBD 3, PSA 80.18, QED 0.46
Compound (SMILES): COc1cc(CC2NCCc3c2cc(O)c(O)c3C(F)(F)F)cc(OC)c1OC
InChIKey: BHLICJAYUSKMQT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Inhibitory activity against Beta-1 adrenergic receptor in guinea pig atria after treatment with the compound
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.39, ALogP 3.57, HBA 6, HBD 3, PSA 80.18, QED 0.65
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccc(Cl)cc3Cl)sc3ccccc23)CC1
InChIKey: CIZCFUBQEUPXDQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Functional Neuropeptide Y receptor type 1 antagonism was evaluated by its ability to reverse NPY induced inhibition of forskolin-stimulated cyclic AMP production in SK-N-MC cells
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 463.47, ALogP 6.36, HBA 4, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): COc1cc(CC2NCCc3cc(O)c(O)c(F)c32)cc(OC)c1OC
InChIKey: MKRDKFSQEPQZSX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity against beta-1 adrenergic receptor in guinea pig left ventricle
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 363.39, ALogP 2.69, HBA 6, HBD 3, PSA 80.18, QED 0.71
Compound (SMILES): O=C1NC(=O)c2cc(OCc3ccccc3)ccc21
InChIKey: WPHMZNGQBMYTKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 253.26, ALogP 2.15, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)c1
InChIKey: ZTKGLXQJLVEPQY-PMERELPUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 269.77 nM (pChEMBL 6.570000171661377)
Descriptors: MW 597.74, ALogP 3.57, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4cccc5ccccc45)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: VQYJAIHIXOQQPT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Tested for inhibitory activity against human adenosine A1 receptor by displacement of [3H]DPCPX expressed in CHO cells; value ranges from 2362-2575
Measurement: Ki = 2466 nM (pChEMBL 5.610000133514404)
Descriptors: MW 544.58, ALogP 5.78, HBA 9, HBD 2, PSA 124.4, QED 0.26
Compound (SMILES): COc1cc(C)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: LAMLXQZWIGWWGU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 427.59, ALogP 5.82, HBA 3, HBD 0, PSA 21.7, QED 0.47
Compound (SMILES): OCCn1nnc(-c2ccccc2)n1
InChIKey: ICGDKYKEHUQCFR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 190.21, ALogP 0.33, HBA 5, HBD 1, PSA 63.83, QED 0.76
Compound (SMILES): CC(C)(C)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: RWMLPEOKXLBPHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 36-55
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 297.32, ALogP 2.07, HBA 8, HBD 1, PSA 100.06, QED 0.58
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: OIVZKXGLPGFSTR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 70-130
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 450.89, ALogP 4.83, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: NCEQLLNVRRTCKJ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding constant for baculovirus-expressed Retinoic acid receptor RAR beta
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.5, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CCOc1ccccc1N1CCN(CCCNC(=O)N2C(=O)NC(C)=C(C(=O)OC)C2c2ccc(F)c(F)c2)CC1
InChIKey: FOMUZVDWSAHVBW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 571.63, ALogP 3.8, HBA 7, HBD 2, PSA 103.45, QED 0.35
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3O)CC2)C1c1ccc(F)c(F)c1
InChIKey: FDRLNNNWCSSRPY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 543.57, ALogP 3.11, HBA 7, HBD 3, PSA 114.45, QED 0.36
Compound (SMILES): Cc1ccccc1COc1ccc(-c2nnn(CCO)n2)cc1
InChIKey: DIFVEQDATPABRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 310.36, ALogP 2.22, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): OCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1
InChIKey: ZQQMCPMRGQMXQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 296.33, ALogP 1.91, HBA 6, HBD 1, PSA 73.06, QED 0.75
Compound (SMILES): CC1CCN(C(=O)[C@@H](N)Cc2cccc(C(=N)N)c2)CC1
InChIKey: QSZYNZWMQLIZPV-AWEZNQCLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 28973.44 nM (pChEMBL 4.539999961853027)
Descriptors: MW 288.39, ALogP 1.1, HBA 3, HBD 3, PSA 96.2, QED 0.57
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CC1
InChIKey: NSQCDLQXFJKPMZ-YZIHRLCOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.68, ALogP 2.46, HBA 5, HBD 3, PSA 133.42, QED 0.37
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(OC(F)(F)F)c3)cc2oc1=O
InChIKey: NNYJYLXVTQSZGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 364.32, ALogP 4.89, HBA 4, HBD 0, PSA 48.67, QED 0.62
Compound (SMILES): CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2
InChIKey: OWDNSFWNCZGHPG-FQEVSTJZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 31988.95 nM (pChEMBL 4.5)
Descriptors: MW 486.64, ALogP 2.64, HBA 5, HBD 4, PSA 134.37, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C)C(=O)NCCO
InChIKey: GATFOXMZJHQECQ-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): N#CCCn1nnc(-c2ccc(OCc3ccccc3Cl)cc2)n1
InChIKey: VRWFYOZFVAUHDG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.79, ALogP 3.49, HBA 6, HBD 0, PSA 76.62, QED 0.69
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(S(C)(=O)=O)CC3)cccc12
InChIKey: MOQBPFLLJRPCEX-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 586.74, ALogP 1.18, HBA 7, HBD 3, PSA 156.97, QED 0.25
Compound (SMILES): N=C(N)c1ccc2[nH]c(/C=C/c3nc4cc(C(=N)N)ccc4[nH]3)nc2c1
InChIKey: DFFCDIMSXJYMTB-AATRIKPKSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.38, ALogP 2.18, HBA 4, HBD 6, PSA 157.1, QED 0.25
Compound (SMILES): COc1ccc(COc2ccc(-c3nnn(CCC#N)n3)cc2)cc1
InChIKey: BYTNBXFBFKPJJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 335.37, ALogP 2.84, HBA 7, HBD 0, PSA 85.85, QED 0.66
Compound (SMILES): COc1cccc(COc2ccc(-c3nnn(CCC#N)n3)cc2)c1
InChIKey: VUXXEINXFINSCO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.37, ALogP 2.84, HBA 7, HBD 0, PSA 85.85, QED 0.66
Compound (SMILES): Cc1ccc(COc2ccc(-c3nnn(CCC#N)n3)cc2)cc1
InChIKey: VUSDBJFLQQARCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 319.37, ALogP 3.14, HBA 6, HBD 0, PSA 76.62, QED 0.7
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(CC(=O)NCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: OYHBIUUZIRTADX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 584.62, ALogP 2.8, HBA 7, HBD 2, PSA 117.28, QED 0.44
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCC(C)N2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: PFFBXNUVJKJZBG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 597.66, ALogP 3.88, HBA 6, HBD 3, PSA 134.07, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)C1c1ccc(F)c(F)c1
InChIKey: IIGHIMZENWTPRU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 562.02, ALogP 4.05, HBA 6, HBD 2, PSA 94.22, QED 0.39
Compound (SMILES): COc1ccc(CCC2CNc3nc(N)nc(N)c3C2)cc1OC
InChIKey: CJJAMOWGVJUCTF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (tg)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 329.4, ALogP 1.88, HBA 7, HBD 3, PSA 108.31, QED 0.77
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3Cl)CC2)C1c1ccc(F)c(F)c1
InChIKey: RXBNQUXJGAHNLL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 562.02, ALogP 4.05, HBA 6, HBD 2, PSA 94.22, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccc(C)cc3)(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1
InChIKey: JICRZQUVMVWMQI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 613.79, ALogP 8.06, HBA 5, HBD 0, PSA 45.14, QED 0.17
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCCCN2C(C)=NC(C)=C(C(N)=O)C2c2ccc(F)cc2F)CC1
InChIKey: MFXXQERUKWXMIU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 552.67, ALogP 4.88, HBA 6, HBD 1, PSA 88.23, QED 0.34
Compound (SMILES): COc1cc(CCC2CNc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: LSTAJDZVPLRJIW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (tg)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 359.43, ALogP 1.88, HBA 8, HBD 3, PSA 117.54, QED 0.72
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: PDUAANYGIKYUEJ-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.67, ALogP 3.42, HBA 4, HBD 3, PSA 116.35, QED 0.41
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])C[C@H]2C)C1c1ccc(F)c(F)c1
InChIKey: JCWKQYAUPMXURC-SMFUYQKNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586.6, ALogP 3.7, HBA 8, HBD 2, PSA 137.36, QED 0.21
Compound (SMILES): OCCn1nnc(-c2ccc(OCc3ccccc3Cl)cc2)n1
InChIKey: PUJGFIIBZPWGPB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.78, ALogP 2.56, HBA 6, HBD 1, PSA 73.06, QED 0.75
Compound (SMILES): FC(F)(F)c1cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: NNQQINUYFDRYPI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 519.53, ALogP 7.54, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): N=C(N)c1ccc2[nH]c(CCc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1
InChIKey: KIYLEUCIWFUYOC-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 346.4, ALogP 1.79, HBA 4, HBD 6, PSA 157.1, QED 0.24
Compound (SMILES): c1ccc2c(c1)C1CCCCC21N1CCCCC1
InChIKey: YSXPXBOBMSADAA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]NANM binding to sigma receptor obtained from tissue homogenate preparation of fresh whole rat brain minus cerebellum
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 241.38, ALogP 4.04, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Nc1nc2nn(CCc3cccc4ccccc34)cc2c2nc(-c3ccco3)nn12
InChIKey: KVPYVHAQCCBFJP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 730-1100
Measurement: Ki = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.43, ALogP 3.71, HBA 8, HBD 1, PSA 100.06, QED 0.49
Compound (SMILES): Clc1cc(Cl)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: VLLJECVRBGSGCF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 452.43, ALogP 6.8, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)C1c1ccc(F)c(F)c1
InChIKey: QORSFUXHRJFURF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 572.57, ALogP 3.31, HBA 8, HBD 2, PSA 137.36, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: VXHOIUCHSWQRDN-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 159.96 nM (pChEMBL 6.800000190734863)
Descriptors: MW 549.72, ALogP 1.26, HBA 6, HBD 3, PSA 153.73, QED 0.33
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)c1
InChIKey: HYVWZSOVPVUCPR-VMPREFPWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 584.7, ALogP 3.75, HBA 6, HBD 3, PSA 142.65, QED 0.15
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: AMFFOPLMFPHBEI-GOTSBHOMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 8090.96 nM (pChEMBL 5.090000152587891)
Descriptors: MW 508.6, ALogP 2.18, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3cc(Br)c(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: WMUVQLDTRXROGS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 3420-3788
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 735.62, ALogP 7.56, HBA 8, HBD 2, PSA 115.17, QED 0.17
Compound (SMILES): C[Si](C)(C)CCOC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: XMDVFPVALIMTTG-MKKRQWMVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [3H]propionyl-CCK-8 binding to mouse cerebral cortex membrane cholecystokinin-B (CCK-B) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 680.88
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: LXRTYSPGPRSKRZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 527.57, ALogP 3.4, HBA 6, HBD 2, PSA 94.22, QED 0.42
Compound (SMILES): N#Cc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIKey: VXGPTRVARWWDQI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.55, ALogP 5.37, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: UZMKDOUDIGKWHV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 671.57, ALogP 6.97, HBA 5, HBD 2, PSA 90.98, QED 0.2
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: CHKOUYJMMIYLHA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 602.68, ALogP 5.66, HBA 5, HBD 2, PSA 90.98, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIKey: DMMNMIJPRNMLBQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 570.6, ALogP 2.5, HBA 7, HBD 3, PSA 137.31, QED 0.33
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(=O)OC)CC2)C1c1ccc(F)c(F)c1
InChIKey: FANFEKCLDFPOHE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 585.61, ALogP 3.19, HBA 8, HBD 2, PSA 120.52, QED 0.36
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])C[C@@H]2C)C1c1ccc(F)c(F)c1
InChIKey: JCWKQYAUPMXURC-LFUZPPSTSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 586.6, ALogP 3.7, HBA 8, HBD 2, PSA 137.36, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@H](CC(=O)O)Cc3ccccc3)N2C1=O
InChIKey: FORFDJKYIXRELO-ABQRKTDGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [3H]propionyl-CCK-8 binding to mouse cerebral cortex membrane cholecystokinin-B (CCK-B) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.62, ALogP 3.46, HBA 5, HBD 4, PSA 140.83, QED 0.36
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: PCHYMTHJLQQDLT-DRBLOIPVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [3H]propionyl-CCK-8 binding to mouse cerebral cortex membrane cholecystokinin-B (CCK-B) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.64, ALogP 3.86, HBA 5, HBD 4, PSA 140.83, QED 0.24
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1
InChIKey: AVZNXYFYVNZTRE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 569.61, ALogP 2.2, HBA 6, HBD 4, PSA 154.1, QED 0.34
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccc(Cl)cc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: PKOIYURUOMCFSD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 562.02, ALogP 4.05, HBA 6, HBD 2, PSA 94.22, QED 0.39
Compound (SMILES): COCC1=C(C(=O)OC)C(c2cc(F)c(F)c(F)c2)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C(=O)N1
InChIKey: IAPFEDPQSKFUSX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 658.67, ALogP 4.03, HBA 8, HBD 1, PSA 117.72, QED 0.35
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCN(c3ccccc3OC)CC2)C1c1ccc(F)c(F)c1
InChIKey: AOIKUDXNCODUKV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 540.66, ALogP 5.19, HBA 7, HBD 0, PSA 57.61, QED 0.31
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(OC(C)=O)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: YARZXKRRRMSSKW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 584.62, ALogP 4.13, HBA 7, HBD 2, PSA 117.28, QED 0.35
Compound (SMILES): N#CCCn1nnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: ZLWHHRRZGNHXAQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 244.21, ALogP 1.16, HBA 7, HBD 0, PSA 110.53, QED 0.59
Compound (SMILES): OCCn1nnc(-c2ccc(OCc3ccccc3I)cc2)n1
InChIKey: VXOGKTBRLMWOFZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.23, ALogP 2.52, HBA 6, HBD 1, PSA 73.06, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: VKJWHZVTJUKYAU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 569.65, ALogP 4.86, HBA 6, HBD 1, PSA 88.18, QED 0.33
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C(=O)N1
InChIKey: FQUQPNDGBZDOFM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 640.68, ALogP 3.9, HBA 8, HBD 1, PSA 117.72, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)(c3ccc(F)cc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: ABJKTLXATIQLEH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 638.66, ALogP 5.94, HBA 5, HBD 2, PSA 90.98, QED 0.18
Compound (SMILES): COc1ccc(COc2ccc(-c3nnn(CCO)n3)cc2)cc1
InChIKey: LSPRSFLQIBYIMR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 326.36, ALogP 1.92, HBA 7, HBD 1, PSA 82.29, QED 0.71
Compound (SMILES): CCC1=C(C(=O)OC)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1
InChIKey: ZTAFSHDVHGVXTJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 584.62, ALogP 2.89, HBA 7, HBD 3, PSA 137.31, QED 0.3