lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCSCC(=O)O
InChIKey: IPBCWPPBAWQYOO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 288.5, ALogP 5.51, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): CN1C[C@H]2CC[C@@H]1[C@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-HOLBEBDISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration of compound at 50% maximum cAMP accumulation in human melanocortin receptor (hMC4R)
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnccc21
InChIKey: UGHABJRZQKZAHP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 230.23, ALogP 1.08, HBA 7, HBD 1, PSA 95.65, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCOC(=O)/C=C(\c1ccccc1)C(C)N(C)CC(=O)OCC
InChIKey: CBFVBEMCWJYACH-VBKFSLOCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 319.4, ALogP 2.52, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(CNC3CCNCC3)c21
InChIKey: MBCJUIJWPYUEBX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 342.41, ALogP 0.92, HBA 9, HBD 3, PSA 119.71, QED 0.63
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
InChIKey: JAMULYFATHSZJM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.5, ALogP 5.66, HBA 5, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
InChIKey: LFAGGDAZZKUVKO-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Concentration required to inhibit metabotropic glutamate receptor 6 activity of rat expressed in CHO cells
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChIKey: SCEVFJUWLLRELN-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 2.03, HBA 5, HBD 4, PSA 89.91, QED 0.68
Compound (SMILES): c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: LIYXXFOSHNQSRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 288.31, ALogP 2.93, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: SGEGOXDYSFKCPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: ROFVXGGUISEHAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate preincubated with protein for 60 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 338.41, ALogP 3.87, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): O=c1ccc2ccccc2[nH]1
InChIKey: LISFMEBWQUVKPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase 3 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 145.16, ALogP 1.53, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccccc1Cl
InChIKey: XNGZKLFCPYJUAT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.91, ALogP 4.87, HBA 3, HBD 1, PSA 30.95, QED 0.67
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
InChIKey: YBVNFKZSMZGRAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 11668.1 nM (pChEMBL 4.929999828338623)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c1c(C)c3cnccc3c(C)c1n2CCCN
InChIKey: FFGIBLYMAQEJFJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.44, ALogP 4.32, HBA 4, HBD 1, PSA 53.07, QED 0.61
Compound (SMILES): COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.[Cl-]
InChIKey: PDYBUYVOPAJLKP-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.42, ALogP 4.07, HBA 4, HBD 0, PSA 41.02, QED 0.31
Compound (SMILES): C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChIKey: GVKKJJOMQCNPGB-JTQLQIEISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.37, ALogP 3.44, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: SPXFAUXQZWJGCJ-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibition of POP in Han/Wistar rat brain using Suc-Gly-Pro-AMC substrate incubated for 60 mins
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 339.44, ALogP 2.51, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FSQKKOOTNAMONP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.83, ALogP 3.47, HBA 6, HBD 1, PSA 94.83, QED 0.62
Compound (SMILES): CCOC(=O)/C=C(/c1ccccc1)C(C)N(C)CC(=O)OCC
InChIKey: CBFVBEMCWJYACH-FOWTUZBSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.4, ALogP 2.52, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIKey: AIGAZQPHXLWMOJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by fluorescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 276.29, ALogP 4.1, HBA 3, HBD 0, PSA 47.28, QED 0.58
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: HYXITZLLTYIPOF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.35, ALogP 4.25, HBA 3, HBD 0, PSA 47.28, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCSCC(=O)O
InChIKey: IPBCWPPBAWQYOO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.5, ALogP 5.51, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): CN1C[C@H]2CC[C@@H]1[C@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-HOLBEBDISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70596
Assay: Concentration of compound at 50% maximum cAMP accumulation in rat melanocortin receptor (rMC4R)
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCOC(=O)/C=C(\c1ccccc1)C(C)N(C)CC(=O)OCC
InChIKey: CBFVBEMCWJYACH-VBKFSLOCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 319.4, ALogP 2.52, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(CNC3CCNCC3)c21
InChIKey: MBCJUIJWPYUEBX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63644
Assay: Inhibition of rat ROCK1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 342.41, ALogP 0.92, HBA 9, HBD 3, PSA 119.71, QED 0.63
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
InChIKey: JAMULYFATHSZJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 413.5, ALogP 5.66, HBA 5, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
InChIKey: LFAGGDAZZKUVKO-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Concentration required to inhibit metabotropic glutamate receptor 1 activity of rat expressed in CHO cells
Measurement: IC50 = 93300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChIKey: SCEVFJUWLLRELN-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 2.03, HBA 5, HBD 4, PSA 89.91, QED 0.68
Compound (SMILES): c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: LIYXXFOSHNQSRD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 288.31, ALogP 2.93, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: SGEGOXDYSFKCPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: ROFVXGGUISEHAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane at pH 9 using N-arachidonoyl-[14C]-ethanolamine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting method
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 338.41, ALogP 3.87, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): O=c1ccc2ccccc2[nH]1
InChIKey: LISFMEBWQUVKPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins to 72 hrs measured after 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 145.16, ALogP 1.53, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
InChIKey: YBVNFKZSMZGRAD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c1c(C)c3cnccc3c(C)c1n2CCCN
InChIKey: FFGIBLYMAQEJFJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 333.44, ALogP 4.32, HBA 4, HBD 1, PSA 53.07, QED 0.61
Compound (SMILES): COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.[Cl-]
InChIKey: PDYBUYVOPAJLKP-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.42, ALogP 4.07, HBA 4, HBD 0, PSA 41.02, QED 0.31
Compound (SMILES): C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChIKey: GVKKJJOMQCNPGB-JTQLQIEISA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.37, ALogP 3.44, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: SPXFAUXQZWJGCJ-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 339.44, ALogP 2.51, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FSQKKOOTNAMONP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.83, ALogP 3.47, HBA 6, HBD 1, PSA 94.83, QED 0.62
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIKey: AIGAZQPHXLWMOJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.29, ALogP 4.1, HBA 3, HBD 0, PSA 47.28, QED 0.58
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: HYXITZLLTYIPOF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.35, ALogP 4.25, HBA 3, HBD 0, PSA 47.28, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCSCC(=O)O
InChIKey: IPBCWPPBAWQYOO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.5, ALogP 5.51, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): CN1C[C@H]2CC[C@@H]1[C@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-HOLBEBDISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Concentration of compound at 50% maximum cAMP accumulation in mouse melanocortin receptor (mMC4R)
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(CNC3CCNCC3)c21
InChIKey: MBCJUIJWPYUEBX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 342.41, ALogP 0.92, HBA 9, HBD 3, PSA 119.71, QED 0.63
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
InChIKey: JAMULYFATHSZJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI-3K gamma (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 413.5, ALogP 5.66, HBA 5, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
InChIKey: LFAGGDAZZKUVKO-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required to inhibit metabotropic glutamate receptor 5 activity of rat expressed in CHO cells
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: LIYXXFOSHNQSRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 288.31, ALogP 2.93, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: SGEGOXDYSFKCPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of rat hydroxytryptamine 1B receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: ROFVXGGUISEHAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane at pH 7.4 using N-arachidonoyl-[14C]-ethanolamine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting method
Measurement: IC50 = 140.8 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.41, ALogP 3.87, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): O=c1ccc2ccccc2[nH]1
InChIKey: LISFMEBWQUVKPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 145.16, ALogP 1.53, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
InChIKey: YBVNFKZSMZGRAD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c1c(C)c3cnccc3c(C)c1n2CCCN
InChIKey: FFGIBLYMAQEJFJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.44, ALogP 4.32, HBA 4, HBD 1, PSA 53.07, QED 0.61
Compound (SMILES): COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.[Cl-]
InChIKey: PDYBUYVOPAJLKP-UHFFFAOYSA-M
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.42, ALogP 4.07, HBA 4, HBD 0, PSA 41.02, QED 0.31
Compound (SMILES): C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChIKey: GVKKJJOMQCNPGB-JTQLQIEISA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.37, ALogP 3.44, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: SPXFAUXQZWJGCJ-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUR6
Assay: Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 339.44, ALogP 2.51, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FSQKKOOTNAMONP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.83, ALogP 3.47, HBA 6, HBD 1, PSA 94.83, QED 0.62
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIKey: AIGAZQPHXLWMOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human BChE using butyrylthiocholine as substrate by spectrophotometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 276.29, ALogP 4.1, HBA 3, HBD 0, PSA 47.28, QED 0.58
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: HYXITZLLTYIPOF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.35, ALogP 4.25, HBA 3, HBD 0, PSA 47.28, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCSCC(=O)O
InChIKey: IPBCWPPBAWQYOO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 288.5, ALogP 5.51, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): CN1C[C@H]2CC[C@@H]1[C@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-HOLBEBDISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 5 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(CNC3CCNCC3)c21
InChIKey: MBCJUIJWPYUEBX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 342.41, ALogP 0.92, HBA 9, HBD 3, PSA 119.71, QED 0.63
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
InChIKey: JAMULYFATHSZJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI-3K delta (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.5, ALogP 5.66, HBA 5, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
InChIKey: LFAGGDAZZKUVKO-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration for agonistic activity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: SGEGOXDYSFKCPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: ROFVXGGUISEHAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human N-terminal -His6 tagged FAAH (32 to 579 residues) expressed in Escherichia coli BL21-AI preincubated for 5 mins followed by olamide substrate addition measured every 10 sec intervals for 30 mins by spectrophotometry
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 338.41, ALogP 3.87, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): O=c1ccc2ccccc2[nH]1
InChIKey: LISFMEBWQUVKPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase 5A preincubated for 15 mins to 72 hrs measured after 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 145.16, ALogP 1.53, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
InChIKey: YBVNFKZSMZGRAD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c1c(C)c3cnccc3c(C)c1n2CCCN
InChIKey: FFGIBLYMAQEJFJ-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.44, ALogP 4.32, HBA 4, HBD 1, PSA 53.07, QED 0.61
Compound (SMILES): C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChIKey: GVKKJJOMQCNPGB-JTQLQIEISA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3953 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.37, ALogP 3.44, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: SPXFAUXQZWJGCJ-ROUUACIJSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 339.44, ALogP 2.51, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FSQKKOOTNAMONP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.83, ALogP 3.47, HBA 6, HBD 1, PSA 94.83, QED 0.62
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIKey: AIGAZQPHXLWMOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by spectrophotometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 276.29, ALogP 4.1, HBA 3, HBD 0, PSA 47.28, QED 0.58
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: HYXITZLLTYIPOF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 4.25, HBA 3, HBD 0, PSA 47.28, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCSCC(=O)O
InChIKey: IPBCWPPBAWQYOO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.5, ALogP 5.51, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): CN1C[C@H]2CC[C@@H]1[C@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-HOLBEBDISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration of compound at 50% maximum cAMP accumulation in dog melanocortin receptor (dMC4R)
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
InChIKey: JAMULYFATHSZJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI-3K beta (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.5, ALogP 5.66, HBA 5, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
InChIKey: LFAGGDAZZKUVKO-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Effective concentration for agonistic activity towards metabotropic glutamate receptor 3 of rat expressed in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: SGEGOXDYSFKCPT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of rat dopamine D3 receptor
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: ROFVXGGUISEHAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6GMR7
Assay: Inhibition of recombinant human N-terminal FLAG-tagged/C-terminal Myc-His6 tagged FAAH2 (32 to 579 residues) expressed in COS7 cell membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 338.41, ALogP 3.87, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q690N0
Assay: DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): O=c1ccc2ccccc2[nH]1
InChIKey: LISFMEBWQUVKPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase 5A preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 145.16, ALogP 1.53, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
InChIKey: YBVNFKZSMZGRAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 10399.2 nM (pChEMBL 4.980000019073486)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c1c(C)c3cnccc3c(C)c1n2CCCN
InChIKey: FFGIBLYMAQEJFJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.44, ALogP 4.32, HBA 4, HBD 1, PSA 53.07, QED 0.61
Compound (SMILES): C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChIKey: GVKKJJOMQCNPGB-JTQLQIEISA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 296.37, ALogP 3.44, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: SPXFAUXQZWJGCJ-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 339.44, ALogP 2.51, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FSQKKOOTNAMONP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.83, ALogP 3.47, HBA 6, HBD 1, PSA 94.83, QED 0.62
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIKey: AIGAZQPHXLWMOJ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human iCE using CPT-11 as substrate by spectrophotometric assay
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.29, ALogP 4.1, HBA 3, HBD 0, PSA 47.28, QED 0.58
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: HYXITZLLTYIPOF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.35, ALogP 4.25, HBA 3, HBD 0, PSA 47.28, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCSCC(=O)O
InChIKey: IPBCWPPBAWQYOO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.5, ALogP 5.51, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): CN1C[C@H]2CC[C@@H]1[C@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-HOLBEBDISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration (binding affinity) exhibited against human melanocortin receptor 4 by radio labeled ligand assay (Displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells)
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
InChIKey: JAMULYFATHSZJM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human HeLa cell nuclear extract purified DNA-PK using p53 peptide as substrate by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.5, ALogP 5.66, HBA 5, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
InChIKey: LFAGGDAZZKUVKO-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at mGLUR3 expressed in CHO cells assessed as inhibition of glutamate-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: SGEGOXDYSFKCPT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of rat dopamine D4 receptor
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: ROFVXGGUISEHAM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.41, ALogP 3.87, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: DRUGMATRIX: Protease, Matrix Metalloprotease-9 (MMP-9) enzyme inhibition (substrate: Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2)
Measurement: IC50 = 1989 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71