lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O
InChIKey: MMSNEKOTSJRTRI-NSHDSACASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: 5-lipoxygenase Inhibitory activity was measured by enzyme immunoassay using human whole blood stimulated with calcium ionophore (A23187) and LTB4 (leukotriene B4)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.37, ALogP 2.99, HBA 3, HBD 2, PSA 66.56, QED 0.52
Compound (SMILES): C[C@H](N)C(=O)c1nc2ccccc2c(=O)o1
InChIKey: GEFOJUZEHCXWSS-LURJTMIESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 218.21, ALogP 0.72, HBA 5, HBD 1, PSA 86.19, QED 0.75
Compound (SMILES): Cc1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: IMZAFOWPUFTKBQ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.56, ALogP 5.81, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccccc3C#N)cc2oc1=O
InChIKey: QETCJXAGEMNSOG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 230.14 nM (pChEMBL 6.639999866485596)
Descriptors: MW 464.59, ALogP 3.03, HBA 4, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): C1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: XBVRXEAOFZWJAH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity constant for peripheral (mitochondrial) Benzodiazepine receptor
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 275.38, ALogP 5.08, HBA 2, HBD 0, PSA 4.93, QED 0.6
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)c1
InChIKey: SHAPLXCLVYRXBM-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 450.56, ALogP 2.64, HBA 4, HBD 3, PSA 116.35, QED 0.38
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(C)CC1
InChIKey: MBMINCLYOIWYHU-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.98, ALogP 5.7, HBA 4, HBD 0, PSA 30.29, QED 0.5
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(Cc2ccccc2)CC1
InChIKey: WGXCEQYRKKEQPR-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.08, ALogP 7.27, HBA 4, HBD 0, PSA 30.29, QED 0.25
Compound (SMILES): Nc1cc([C@H]2CC3CCC2N3)cnc1Cl
InChIKey: QUOARABQCFZLNV-CCNFQMFXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]- iodo-MLA binding at the Nicotinic acetylcholine receptor alpha-7 (nAChR) in male rat cerebral cortex
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 223.71, ALogP 1.93, HBA 3, HBD 2, PSA 50.94, QED 0.72
Compound (SMILES): Clc1cc([C@H]2CC3CCC2N3)cnc1Cl
InChIKey: LYYHSRQOEYGVSA-CCNFQMFXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]- iodo-MLA binding at the Nicotinic acetylcholine receptor alpha-7 (nAChR) in male rat cerebral cortex
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 243.14, ALogP 3, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: JRNWVEJTBSFZTD-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 428.53, ALogP 5.41, HBA 4, HBD 0, PSA 55.61, QED 0.37
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccc(Br)cc3C(N)=O)sc3ccccc23)CC1
InChIKey: KBWZELSUGXQFPZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 516.51, ALogP 4.91, HBA 5, HBD 1, PSA 58.8, QED 0.46
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 the inhibition of HIV-1 protease
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 614.79, ALogP 4.02, HBA 6, HBD 4, PSA 87.4, QED 0.22
Compound (SMILES): COc1ccc([C@H]2[C@@]3(CO)C4N(Cc5ccccc5)C5[C@]2(CO)C2N(Cc6ccccc6)C3[C@]4(CO)[C@H](c3ccc(OC)cc3)[C@@]52CO)cc1
InChIKey: KHINCBPWOGOUFE-WWYJMJOTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: compound was evaluated for the inhibition of HIV-1 protease
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 674.84, ALogP 4.03, HBA 8, HBD 4, PSA 105.86, QED 0.18
Compound (SMILES): Cc1cccc(-c2ccccc2OCC2=NCCN2)n1
InChIKey: GLMXXNANUJWHRB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A 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): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(NCCc3c[nH]c4ccccc34)c12
InChIKey: AHRBTNYWNRPQMC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Tested for inhibitory activity against AK in an in vitro cell-free enzyme assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 466.55, ALogP 3.64, HBA 8, HBD 3, PSA 117.87, QED 0.35
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2/C=C/Cl
InChIKey: SZEMKJNZWPMHNH-LOLGDRDZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was evaluated for its ability to displace [3H]mazindol binding from rat striatal membranes
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 305.81, ALogP 3.45, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCCC1=NC(Cl)=C(C(=O)OCC)C(C)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: VGOOFHONWNYJKR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal cortical membrane angiotensin II receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 468.98, ALogP 5.86, HBA 5, HBD 1, PSA 79.2, QED 0.37
Compound (SMILES): CCCCC1=NC(C)=C(C(=O)OCC)C(C)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XVEBEOQWNQXWIV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal cortical membrane angiotensin II receptor
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 448.56, ALogP 5.68, HBA 5, HBD 1, PSA 79.2, QED 0.5
Compound (SMILES): Cc1cccnc1-c1ccccc1OCC1=NCCN1
InChIKey: ZWIHQOQCOUAKNQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A 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): c1ccc2c(c1)C1CCC2(N2CCCCC2)C1
InChIKey: ADYWIWWZHCTASJ-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 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 227.35, ALogP 3.65, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CC(=O)O)CC1
InChIKey: JUDWLBHPOLUVKF-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 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 455.99, ALogP 5.15, HBA 5, HBD 1, PSA 67.59, QED 0.48
Compound (SMILES): Cc1c(C)c2ccc(NC(=O)c3ccccc3)cc2oc1=O
InChIKey: OEUPIRRYTCNQRS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 253.3, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(NCN(C)C)c1
InChIKey: OYIQCUZIBFZHLH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity was determined against dihydrofolate reductase in Pneumocystis carinii. 
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 320.83, ALogP 2.45, HBA 6, HBD 3, PSA 93.09, QED 0.73
Compound (SMILES): Cc1ccc2nc(C)oc(=O)c2c1
InChIKey: KITQDZFSOKQGAX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 175.19, ALogP 1.8, HBA 3, HBD 0, PSA 43.1, QED 0.61
Compound (SMILES): N[C@@H](C(=O)O)[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: ZHXBCPSYEAQEHB-PSASIEDQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.67, ALogP 1.31, HBA 3, HBD 3, PSA 100.62, QED 0.74
Compound (SMILES): NC[C@H]1O[C@@H](n2nc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LTTBFVDMHCIDPM-BHBWVORQSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.16, ALogP -1.25, HBA 9, HBD 4, PSA 145.33, QED 0.53
Compound (SMILES): c1ccc(-c2ccncc2)c(OCC2=NCCN2)c1
InChIKey: XUDKBTKAFPWCCT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A 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): CCCCC1=NC(c2ccccc2)=C(C(=O)OCC)C(C)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XFLHXDDFBMSVHA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal cortical membrane angiotensin II receptor
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 510.63, ALogP 6.82, HBA 5, HBD 1, PSA 79.2, QED 0.3
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(C(=O)CCN2CCCCC2)CC1
InChIKey: RHXUHKXGDLYHEX-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 537.15, ALogP 6.47, HBA 5, HBD 0, PSA 50.6, QED 0.3
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 = 52 nM (pChEMBL 7.28000020980835)
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: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carinii (pc)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 293.33, ALogP 2.37, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
InChIKey: MBABCNBNDNGODA-WPZDJQSSSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 622.93, ALogP 7.86, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): CCCCCCCCCCC(=O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCCC(=O)CC3=C[C@H](C)OC3=O)O2)O1
InChIKey: CBHPKKNEMFYONB-MOXLYIMVSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 618.9, ALogP 8.27, HBA 7, HBD 1, PSA 99.13, QED 0.08
Compound (SMILES): c1ccc(COc2ccc3ccoc3c2)cc1
InChIKey: MWFQJVIPVPMOKH-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 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 224.26, ALogP 4.01, HBA 2, HBD 0, PSA 22.37, QED 0.67
Compound (SMILES): c1ccc(COc2ccc3c(c2)OCC3)cc1
InChIKey: LIGUHHPSWRMXSB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 199.99 nM (pChEMBL 6.699999809265137)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 346.86, ALogP 3.09, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): CC(=O)NCc1nc2ccccc2c(=O)o1
InChIKey: SCJQFUDMXNBKGH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 218.21, ALogP 0.82, HBA 4, HBD 1, PSA 72.2, QED 0.81
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZWTPRQXZXQEKFT-TXRROPDSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.15, ALogP -0.61, HBA 8, HBD 4, PSA 126.65, QED 0.57
Compound (SMILES): COC[C@@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XQYBZYKKCLCWEN-YLJFRXORSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.18, ALogP -0.12, HBA 8, HBD 3, PSA 115.65, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3n[nH]cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FQZFDCXROFCGHP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 365-550
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
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), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
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: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carinii (pc)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.44, ALogP 2.24, HBA 9, HBD 2, PSA 121.64, QED 0.63
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCN2CCCCC2)CC1
InChIKey: YFYHVDDGBCBNTC-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 509.14, ALogP 6.56, HBA 5, HBD 0, PSA 33.53, QED 0.31
Compound (SMILES): c1ccc(COc2ccc3ccccc3c2)cc1
InChIKey: WLTCCDHHWYAMCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LOX5 in human whole blood assessed as inhibition of conversion of arachidonic acid to leukotriene
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 2894-3460
Measurement: Ki = 3164 nM (pChEMBL 5.5)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 179.89 nM (pChEMBL 6.75)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 29.99 nM (pChEMBL 7.519999980926514)
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: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carinii (pc)
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 690.24 nM (pChEMBL 6.159999847412109)
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 was determined against dihydrofolate reductase in Pneumocystis carinii. 
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.8, ALogP 3.32, HBA 6, HBD 3, PSA 114.57, QED 0.58
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c([N+]#N)c1
InChIKey: JQBXDBXIJYZMGS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity was determined against dihydrofolate reductase in Pneumocystis carinii. 
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 275.72, ALogP 3.01, HBA 5, HBD 2, PSA 105.97, QED 0.82
Compound (SMILES): CN1CCC2C(=Cc3ccccc32)C1
InChIKey: PHXFIZAOICPERQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Binding affinity against Monoamine oxidase B
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 185.27, ALogP 2.5, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIKey: FFFZUWQOMXIVFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Evaluated for the inhibition of chicken liver Dihydrofolate reductase by using standard enzyme assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 643.75, ALogP 3.76, HBA 12, HBD 4, PSA 200.57, QED 0.12
Compound (SMILES): Cc1cccc2nc(N(C(C)C)C(C)C)oc(=O)c12
InChIKey: BBBGTSQRTHOXEX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 260.34, ALogP 3.12, HBA 4, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): CC(C)N(c1nc2ccccc2c(=O)o1)C(C)C
InChIKey: VZVOLFPUJZTOGM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 246.31, ALogP 2.81, HBA 4, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1nc2ccccc2c(=O)o1
InChIKey: FWZLOVRVRCGZMQ-JTQLQIEISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 259.26, ALogP 0.64, HBA 5, HBD 1, PSA 89.43, QED 0.85
Compound (SMILES): NC(=O)C1CCCN1c1nc2ccccc2c(=O)o1
InChIKey: FWZLOVRVRCGZMQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 259.26, ALogP 0.64, HBA 5, HBD 1, PSA 89.43, QED 0.85
Compound (SMILES): CC(C)NC(=O)[C@H](CCC(N)=O)Nc1nc2ccccc2c(=O)o1
InChIKey: ABFACQCYXLXVIX-LBPRGKRZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 332.36, ALogP 0.76, HBA 6, HBD 3, PSA 127.32, QED 0.69
Compound (SMILES): COc1cc(CC2NCCc3cc(O)c(O)c(I)c32)cc(OC)c1OC
InChIKey: RHEGWTHJUCANNE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory activity against Beta-2 adrenergic receptor in guinea pig trachea after treatment with the compound
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
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-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory activity against Beta-2 adrenergic receptor in guinea pig trachea after treatment with the compound
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
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: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Binding affinity against beta-2 adrenergic receptor in guinea pig lung membranes
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 3097.42 nM (pChEMBL 5.510000228881836)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 544.58, ALogP 5.78, HBA 9, HBD 2, PSA 124.4, QED 0.26
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCNCC1
InChIKey: DEDJLZPXLMZMCJ-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 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 397.95, ALogP 5.36, HBA 4, HBD 1, PSA 39.08, QED 0.58
Compound (SMILES): CCCCN(CCCC)c1nc2cccc(C)c2c(=O)o1
InChIKey: GYLNCIUYLMZLPX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 288.39, ALogP 3.9, HBA 4, HBD 0, PSA 46.34, QED 0.77
Compound (SMILES): CCCCN(CCCC)c1nc2ccccc2c(=O)o1
InChIKey: GDNWIZPWCQRWSY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 274.36, ALogP 3.59, HBA 4, HBD 0, PSA 46.34, QED 0.77
Compound (SMILES): CCc1cccc2nc(N(C(C)C)C(C)C)oc(=O)c12
InChIKey: NGAHTSQNLAAJSV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 274.36, ALogP 3.37, HBA 4, HBD 0, PSA 46.34, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)C1CCCN1c1nc2ccccc2c(=O)o1)C(N)=O
InChIKey: FBDCHIDYHIIDQX-KZUDCZAMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 358.4, ALogP 0.78, HBA 6, HBD 2, PSA 118.53, QED 0.82
Compound (SMILES): Cc1cc(C)cc(COC2C3CCN(CC3)C2Cc2ccccc2)c1
InChIKey: XSUZGCYNKOVZIW-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 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 335.49, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.8
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 = 1.5 nM (pChEMBL 8.819999694824219)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.21, ALogP 0.33, HBA 5, HBD 1, PSA 63.83, QED 0.76
Compound (SMILES): N#CCCn1nnc(-c2ccc(OCc3ccccc3I)cc2)n1
InChIKey: QMAVUXXJTKVVEY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.24, ALogP 3.44, HBA 6, HBD 0, PSA 76.62, QED 0.56
Compound (SMILES): CCN(CC)c1nc2c(C)ccc(C)c2c(=O)o1
InChIKey: JNPZHKSOWSWFNX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 246.31, ALogP 2.65, HBA 4, HBD 0, PSA 46.34, QED 0.83
Compound (SMILES): CC(C)(C)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: RWMLPEOKXLBPHX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 134-229
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells; range 213-281
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding constant for baculovirus-expressed Retinoic acid receptor RAR alpha
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): N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)nc3)o2)cc1
InChIKey: IFAJVIYMOBCWOU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of His6x-tagged recombinant PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]SAM and histone H4 (1 to 20) as substrate after 8 mins by P81 filter binding assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 305.34, ALogP 2.58, HBA 4, HBD 4, PSA 125.77, QED 0.44
Compound (SMILES): FC(F)(F)c1cc(COC2C3CCN(CC3)C2Cc2ccccc2)cc(C(F)(F)F)c1
InChIKey: JOTMNMNWQYWMOE-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 443.43, ALogP 5.95, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): Cc1cc(I)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: LLUKLOGVWWPZKG-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 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 523.46, ALogP 6.41, HBA 2, HBD 0, PSA 12.47, QED 0.35
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.1 nM (pChEMBL 10)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 543.57, ALogP 3.11, HBA 7, HBD 3, PSA 114.45, QED 0.36
Compound (SMILES): CCCCCCCCCC[C@H](OS(C)(=O)=O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)OS(C)(=O)=O)OS(C)(=O)=O)O2)O1
InChIKey: HHBCOHDGCPYWDG-XHVFZZHZSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 857.2, ALogP 7.81, HBA 13, HBD 0, PSA 174.87, QED 0.04
Compound (SMILES): CCCCCCCCCC/C(=N\O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC/C(CC3=C[C@H](C)OC3=O)=N\O)O2)O1
InChIKey: CEPOMJGLVCCMJH-CSQHUBCTSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 648.93, ALogP 8.8, HBA 9, HBD 3, PSA 130.17, QED 0.03
Compound (SMILES): Cc1ccccc1COc1ccc(-c2nnn(CCO)n2)cc1
InChIKey: DIFVEQDATPABRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 26977.39 nM (pChEMBL 4.570000171661377)
Descriptors: MW 288.39, ALogP 1.1, HBA 3, HBD 3, PSA 96.2, QED 0.57
Compound (SMILES): CCOC(=O)CN1CCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(C)cccc32)CC1
InChIKey: QQESFFIOZSDOMA-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 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 484.04, ALogP 5.63, HBA 6, HBD 0, PSA 56.59, QED 0.35
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.68, ALogP 2.46, HBA 5, HBD 3, PSA 133.42, QED 0.37
Compound (SMILES): CC(/C=C\c1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O
InChIKey: RTJJFGMMZKIEBW-DJWKRKHSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: 5-lipoxygenase Inhibitory activity was measured by enzyme immunoassay using human whole blood stimulated with calcium ionophore (A23187) and LTB4 (leukotriene B4)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 306.29, ALogP 3.38, HBA 4, HBD 2, PSA 88.93, QED 0.65
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(OC(F)(F)F)c3)cc2oc1=O
InChIKey: NNYJYLXVTQSZGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 3097.42 nM (pChEMBL 5.510000228881836)
Descriptors: MW 486.64, ALogP 2.64, HBA 5, HBD 4, PSA 134.37, QED 0.35
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: PSOYDVAAVKYPCH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Evaluated for the inhibition of chicken liver Dihydrofolate reductase by using standard enzyme assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 573.61, ALogP 2.11, HBA 11, HBD 5, PSA 211.57, QED 0.15
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIKey: DGEAUDLGOCKKKO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Evaluated for the inhibition of chicken liver Dihydrofolate reductase by using standard enzyme assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 629.72, ALogP 3.37, HBA 12, HBD 4, PSA 200.57, QED 0.13
Compound (SMILES): CCCCCC[C@@H](CCC[C@H](OS(C)(=O)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OS(C)(=O)=O)O2)O1)OS(C)(=O)=O
InChIKey: NAEUZWJTGUEVPA-KYZDWFFPSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 857.2, ALogP 7.81, HBA 13, HBD 0, PSA 174.87, QED 0.04
Compound (SMILES): CCCCCC/C(CCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1)=N\O
InChIKey: FYBJHIWJSMZEPX-VFMVXFEXSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 635.93, ALogP 8.33, HBA 8, HBD 3, PSA 117.81, QED 0.03
Compound (SMILES): CCCCCCC(=O)CCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: UXAFVVQVJFYYBS-QJUHSENFSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 620.91, ALogP 8.07, HBA 7, HBD 2, PSA 102.29, QED 0.08
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: Tested for binding affinity to Cannabinoid receptor 1
Measurement: Ki = 72.2 nM (pChEMBL 7.139999866485596)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.79, ALogP 3.49, HBA 6, HBD 0, PSA 76.62, QED 0.69
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3c(Br)cc(Br)cc3Br)sc3ccccc23)CC1
InChIKey: MHXYNUBOYVIBFZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 631.27, ALogP 7.34, HBA 4, HBD 0, PSA 15.71, QED 0.27
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccccc3)sc3ccccc23)CC1
InChIKey: UGINOMBYYXAJGN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.58, ALogP 5.05, HBA 4, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): CN(C)C1CCN(CCc2c(CCOc3ccc(Cl)cc3Cl)sc3ccccc23)CC1
InChIKey: HATKPEJKTDSHRM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 477.5, ALogP 6.4, HBA 4, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): CN(C)C1CCN(CCc2c(C(Oc3ccc(Cl)cc3Cl)c3ccccc3)sc3ccccc23)CC1
InChIKey: OYBVZJCDJJMVCO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 539.57, ALogP 7.95, HBA 4, HBD 0, PSA 15.71, QED 0.23
Compound (SMILES): CCCCCC(CCCC[C@H](OS(C)(=O)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OS(C)(=O)=O)O2)O1)OS(C)(=O)=O
InChIKey: DHKGPYCSFJSYNO-SMFLWMKNSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 857.2, ALogP 7.81, HBA 13, HBD 0, PSA 174.87, QED 0.04
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
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: 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 = 100000 nM (pChEMBL 4)
Descriptors: MW 344.38, ALogP 2.18, HBA 4, HBD 6, PSA 157.1, QED 0.25
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)Nc1nc2cc(C)cc(C)c2c(=O)o1
InChIKey: QHUXMXULJOQNHV-ROUUACIJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.53, ALogP 3.34, HBA 7, HBD 2, PSA 110.53, QED 0.59
Compound (SMILES): COC(=O)[C@H](CC(C)C)Nc1nc2cc(C)cc(C)c2c(=O)o1
InChIKey: XFHLIYVRVOXKPD-ZDUSSCGKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 318.37, ALogP 2.8, HBA 6, HBD 1, PSA 81.43, QED 0.85
Compound (SMILES): CCc1cccc2nc(N[C@@H](CC(C)C)C(=O)OC)oc(=O)c12
InChIKey: YLUXXIXBDKAGNQ-ZDUSSCGKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 318.37, ALogP 2.75, HBA 6, HBD 1, PSA 81.43, QED 0.82
Compound (SMILES): Cc1cccc2nc(Nc3ccccc3)oc(=O)c12
InChIKey: GOIMZFABDCGJIL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 252.27, ALogP 3.24, HBA 4, HBD 1, PSA 55.13, QED 0.76