lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1/C(=C/c2cccnc2)CC/C1=C\c1cccnc1
InChIKey: VWOZSYQLWMRUOP-KAVGSWPWSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  7461 nM (pChEMBL 5.126999855041504)
Descriptors: MW 262.31, ALogP 3.31, HBA 3, HBD 0, PSA 42.85, QED 0.78
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1
InChIKey: FQWLMRXWKZGLFI-YVYUXZJTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate incubated for 10 mins by fluorescence based plate reader analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): Oc1ccc([C@@H]2c3c(O)cc4c(c3[C@@H]3c5c(O)cc6c(c5[C@H]2[C@H]3c2ccc(O)cc2)[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O6)[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)cc1
InChIKey: DTAYOOZOCCYGJM-UTFSVEQESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 906.94, ALogP 10.43, HBA 12, HBD 10, PSA 220.76, QED 0.08
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O
InChIKey: OIIMUKXVVLRCAF-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant by MST analysis
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 583.73, ALogP 7.46, HBA 4, HBD 0, PSA 52.6, QED 0.1
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1
InChIKey: CTKNMSVWMRRCPW-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 = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 652.26, ALogP 10.29, HBA 2, HBD 0, PSA 18.04, QED 0.15
Compound (SMILES): COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)nc1
InChIKey: XIPYFDKZPWWWGS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 624.81, ALogP 7.98, HBA 8, HBD 1, PSA 99.36, QED 0.15
Compound (SMILES): C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIKey: RHWKPHLQXYSBKR-BMIGLBTASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 419.38, ALogP 1.35, HBA 6, HBD 2, PSA 100.87, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QKFCYPKTTJCUSZ-YADHBBJMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 556.69, ALogP 0.33, HBA 6, HBD 7, PSA 207.35, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: DJNNZKJZFCRFRX-FTJBHMTQSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 553.73, ALogP 3.04, HBA 5, HBD 4, PSA 145.45, QED 0.25
Compound (SMILES): CN(C)CCCCCCCCC(=O)N(O)CCC(=O)O
InChIKey: SBOZGYUGKHFCFF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): O=C(O)c1cnn(-c2nc3cc(Cl)c(F)cc3[nH]2)c1
InChIKey: VOINEICHGDKMIS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Activity Assay: The PHD2181-417 polypeptide (3 μg) was pre-incubated for 30 minutes with test compound prior to assessing the enzymatic activity of the polypeptide. The PHD enzymatic assay was then performed by transferring the purified PHD2181-417 polypeptide (3 μg) mixture with compound to 0.5 ml of reaction mixture containing the following: synthetic HIF-1α peptide comprising residues [KNPFSTGDTDLDLEMLAPYIPMDDDFQLRSFDQLS] (10 μM, California Peptide Research Inc., Napa, Calif.), and [5-14C]-2-oxoglutaric acid (50 mCi/mmol, Moravek Chemicals, Brea, Calif.) in reaction buffer (40 mM Tris-HCl, pH 7.5, 0.4 mg/ml catalase, 0.5 mM DTT, 1 mM ascorbate) for 10 minutes in the presence of compound. The reaction was stopped by addition of 50 μl of 70 mM H3PO4 and 50 μl of 500 mM NaH2PO4, pH 3.2. Detection of [14C]-succinic acid was achieved by separating from [5-14C]-2-oxoglutaric acid by incubating the reaction mixture with 100 μl of 0.16 M DNP prepared in 30% perchloric acid. Next, 50 μl of unlabeled 20 mM 2-oxoglutaric acid/20 mM succinic acid, serving as carrier for the radioactivity, was added to the mixture, and was allowed to proceed for 30 minutes at room temperature. The reaction was then incubated with 50 μl of 1 M 2-oxoglutaric acid for 30 additional minutes at room temperature to precipitate the excess DNP. The reaction was then centrifuged at 2800×g for 10 minutes at room temperature to separate [14C]-succinic acid in the supernatant from the precipitated [14C]-dinitrophenylhydrazone. Fractions of the supernatant (400 μl) were counted using a beta counter (Beckman Coulter, Fullerton, Calif.). Inhibition of PHD2181-417 activity was measured as a decrease in [14C]-succinic acid production. The IC50 values were estimated by fitting the data to a three-parameter logistic function using GraphPad Prism, version 4.02 (Graph Pad Software, San Diego, Calif.). IC50 values up to 10 μM were quantified otherwise were noted as >10 μM. All compounds were diluted at 10 mM in 100% DMSO (w/v) and tested from 10 μM to 3 nM at half-log serial dilutions, with a final concentration of 2% DMSO (w/v) in the assay.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 280.65, ALogP 2.24, HBA 4, HBD 2, PSA 83.8, QED 0.75
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C
InChIKey: GHVMTHKJUAOZJP-CGTJXYLNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-induced soluble MICB shedding after 24 hrs by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 391.51, ALogP 2.14, HBA 4, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIKey: GPXBXXGIAQBQNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system preincubated for 1 hr followed by human full length recombinant N-terminal His-tagged MEK1 substrate addition measured after 25 mins by gel electrophoresis method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 489.93, ALogP 5.54, HBA 4, HBD 2, PSA 91.92, QED 0.33
Compound (SMILES): CC(=O)/N=c1/[nH]c(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1
InChIKey: JFVNFXCESCXMBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 389.89, ALogP 1.42, HBA 5, HBD 3, PSA 111.62, QED 0.72
Compound (SMILES): CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC
InChIKey: PDMUULPVBYQBBK-GFCCVEGCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.35, ALogP 2.1, HBA 3, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: ITTRLTNMFYIYPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 494.98, ALogP 4.55, HBA 8, HBD 2, PSA 91.85, QED 0.44
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccnc(Cl)c1)C2=O
InChIKey: YDJMWNHJNJVVMM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 272.69, ALogP 2.84, HBA 3, HBD 0, PSA 50.27, QED 0.59
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: QDIFCBMBPLLNGR-GOSISDBHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]L-692884 binding to purified GPIIb/IIIa by silicate scintillation proximity assay(SPA)
Measurement: ED50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): Cn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: BFRVAZYYGGLHQS-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 Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.29, ALogP 1.63, HBA 8, HBD 0, PSA 74.29, QED 0.64
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1
InChIKey: ACDFWSNAQWFRRF-VWLOTQADSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 capsid protein hexamer assessed as dissociation constant by SPR analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.53, ALogP 4.41, HBA 2, HBD 2, PSA 65.2, QED 0.46
Compound (SMILES): COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIKey: VJYIFXVZLXQVHO-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR7 (wild radish) 
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.78, ALogP 1.35, HBA 7, HBD 2, PSA 123.17, QED 0.85
Compound (SMILES): O=C(O)c1ccc2cc[nH]c2c1
InChIKey: GHTDODSYDCPOCW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 161.16, ALogP 1.87, HBA 1, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=Cc1ccc(-c2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)s1
InChIKey: KKHANSZRQMPJKN-PCGMDOMSSA-N
Target: Alpha 1,4 galactosyltransferase (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q8KHJ3
Assay: Inhibition of Neisseria meningitidis alpha-1,4-galactosyltransferase LgtC by inorganic phosphate release from UDP and malachite green dye based inorganic phosphate detection based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 676.44, ALogP -3.25, HBA 18, HBD 9, PSA 314.06, QED 0.08
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1
InChIKey: VLCQZHSMCYCDJL-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of Arabidopsis thaliana AHAS expressed in Escherichia coli strain BL21 (DE3) by colorimetric assay
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 395.4, ALogP 0.51, HBA 9, HBD 1, PSA 140.68, QED 0.72
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(C(=O)O)c(O)c1)C2=O
InChIKey: SPKSOWKQTVDRTK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.27, ALogP 2.2, HBA 4, HBD 2, PSA 94.91, QED 0.83
Compound (SMILES): OCCOc1ccccc1
InChIKey: QCDWFXQBSFUVSP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 138.17, ALogP 1.06, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCOCC1
InChIKey: FOSWRYKPHVPIDJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 445.42, ALogP 3.33, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): C=CC[C@H](N)C(=O)O
InChIKey: WNNNWFKQCKFSDK-BYPYZUCNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 115.13, ALogP -0.03, HBA 2, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@@](=O)(O)O[C@H]2[C@H]1O
InChIKey: PDXMFTWFFKBFIN-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING HAQ mutant expressed in digitonin treated HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation by luciferase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 658.42, ALogP -1.63, HBA 20, HBD 6, PSA 309.68, QED 0.13
Compound (SMILES): CCN(CC)C(=O)c1ccc(O)c(OC)c1
InChIKey: BQJODPIMMWWMFC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 223.27, ALogP 1.88, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: ZWPYUXAXLRFWQC-KVQBGUIXSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Compound was evaluated for inhibition of adenylate cyclase from rat brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.24, ALogP -0.81, HBA 8, HBD 3, PSA 119.31, QED 0.61
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nccc(C)n1
InChIKey: VGBNSONMEGTIDX-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase colorimetric assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 350.36, ALogP 1.08, HBA 7, HBD 2, PSA 127.35, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: MEAQCLPMSVEOQF-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 392.38, ALogP 4.82, HBA 2, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIKey: YZDJQTHVDDOVHR-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 413.83, ALogP 3.88, HBA 4, HBD 2, PSA 91.92, QED 0.6
Compound (SMILES): CCC[C@H]1COc2ccsc2C(=N)N1
InChIKey: JIIBOYBTIWHZFJ-ZETCQYMHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of wild type human eNOS using L-Arg as substrate incubated for 1 hr prior to L-Arg addition
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 210.3, ALogP 2.22, HBA 3, HBD 2, PSA 45.11, QED 0.79
Compound (SMILES): N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: VGYBDYWAAOWMTJ-SWQDORGXSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1A using double-stranded hemi-DNA oligonucleotide as substrate measured after 40 mins by [3H]methyl incorporation assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.99, ALogP 1.25, HBA 11, HBD 5, PSA 168.64, QED 0.25
Compound (SMILES): O=C(O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
InChIKey: ZLIGBZRXAQNUFO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of Aldose reductase (unknown origin) using D,L-glyceraldehyde as substrate preincubated for 5 mins in presence of NADPH followed by substrate addition and measured after 3 mins by UV-visible spectrophotometric assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.63, ALogP 3.64, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIKey: GDTQLZHHDRRBEB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 406.49, ALogP 3.12, HBA 6, HBD 3, PSA 100.42, QED 0.56
Compound (SMILES): NC(=O)N[C@H]1NC(=O)NC1=O
InChIKey: POJWUDADGALRAB-SFOWXEAESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 158.12, ALogP -2.18, HBA 3, HBD 4, PSA 113.32, QED 0.33
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN21
InChIKey: AXTGOJVKRHFYBT-XAZAIFFQSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 205.21, ALogP -3.51, HBA 6, HBD 5, PSA 104.39, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=S(\C)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: IMUPOWQOXOCVBN-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Binding affinity to recombinant human pirin by surface plasma resonance method
Measurement: Kd = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.54, ALogP 4.75, HBA 3, HBD 0, PSA 55.73, QED 0.6
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21
InChIKey: KKKRKRMVJRHDMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of P38beta
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 388.37, ALogP 2.99, HBA 7, HBD 1, PSA 78.27, QED 0.74
Compound (SMILES): Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)OCc2ccccc2)C[C@@H]2CCNC2=O)C(C)C)no1
InChIKey: IDBWWEGDLCFCTD-VNEMRZQUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Binding affinity to SARS-CoV-1 MPro assessed as inhibition constant
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 680.8, ALogP 2.08, HBA 9, HBD 5, PSA 197.83, QED 0.12
Compound (SMILES): O=c1cc(C(F)(F)F)c2c(-c3cccc(C(F)(F)F)c3)n[nH]c2[nH]1
InChIKey: YEINPIKXEQEWSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.22, ALogP 3.96, HBA 2, HBD 2, PSA 61.54, QED 0.65
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: MUOKSQABCJCOPU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2alpha at enzyme-substrate complex by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 349.78, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: YVKZWLZGQQCODL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 300.41, ALogP 2.5, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: ZGJLAVYYTJNBMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.9, ALogP 3.19, HBA 7, HBD 3, PSA 94.65, QED 0.61
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO
InChIKey: VUYMSCCEGRLBAF-BEFAXECRSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 362.39, ALogP 1.07, HBA 4, HBD 4, PSA 98.66, QED 0.37
Compound (SMILES): CN1Cc2ccccc2NC1=O
InChIKey: GINUUQLRYXHAPB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by alphascreen assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 162.19, ALogP 1.66, HBA 1, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(N(C(=O)c3ccccc3)C3CCCCC3)c2)c1Br
InChIKey: NXCMIBOFUBPJDM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to PTP1B (unknown origin) assessed as inhibition constant
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 558.45, ALogP 6.32, HBA 5, HBD 2, PSA 104.14, QED 0.34
Compound (SMILES): CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: QGCKNIAMHUUUDI-LBPRGKRZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 334.72, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): Cc1cc(O)ccc1Cl
InChIKey: CFKMVGJGLGKFKI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 142.59, ALogP 2.35, HBA 1, HBD 1, PSA 20.23, QED 0.59
Compound (SMILES): CN(C)CCCCSC(=N)N
InChIKey: UFYJLJINUGVUHO-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 175.3, ALogP 0.95, HBA 3, HBD 2, PSA 53.11, QED 0.37
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIKey: GTYWKHXMYZVFSU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to Pin1 by isothermal calorimetry
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 232.19, ALogP 1.47, HBA 3, HBD 3, PSA 103.28, QED 0.74
Compound (SMILES): Cc1c[nH]cn1
InChIKey: XLSZMDLNRCVEIJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to 15N-labeled FKBP51 (1 to 140 residues) (unknown origin) expressed in Escherichia coli OD2N by two-dimensional 1H/15N HSQC NMR spectroscopy
Measurement: Kd = 2900000 nM (pChEMBL 2.5399999618530273)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: CKTAUHRBDDXUDJ-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.25, ALogP -1.37, HBA 8, HBD 5, PSA 154.24, QED 0.33
Compound (SMILES): COc1cc(-c2cnc(N)c(-c3ccc(C(=O)O)c(C)c3)n2)cc(OC)c1OC
InChIKey: AOAAZBKGFGSOFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 autophosphorylation after 2 hrs by DELFIA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.42, ALogP 3.43, HBA 7, HBD 2, PSA 116.79, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)O
InChIKey: URRKGBLRIVECAH-YTTGMZPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 719.75, ALogP 5.55, HBA 7, HBD 5, PSA 199.64, QED 0.07
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIKey: ZFKBWSREWJOSSJ-VIFPVBQESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.06, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: GAGNYMUXGIUCTR-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 516.64, ALogP 7.55, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): COc1cc(C(C)(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: FJNFXXGWYVMQNA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 356.43, ALogP 2.3, HBA 7, HBD 2, PSA 105.51, QED 0.81
Compound (SMILES): Nc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)n1
InChIKey: LRTPFJLYXDIXQR-APWZRJJASA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 358.46, ALogP 1.78, HBA 5, HBD 3, PSA 72.2, QED 0.6
Compound (SMILES): Nc1cccc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)n1
InChIKey: LRTPFJLYXDIXQR-QFBILLFUSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 358.46, ALogP 1.78, HBA 5, HBD 3, PSA 72.2, QED 0.6
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: RLZYVXBJYQEXBP-RPBOFIJWSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 567.67, ALogP 0.77, HBA 7, HBD 6, PSA 183.7, QED 0.12
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: IGWHDMPTQKSDTL-JXOAFFINSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory concentration against isolated Escherichia coli Dihydrofolate reductase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.21, ALogP -2.43, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): COc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1C(=O)O
InChIKey: QYMUPWSODGEMOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 autophosphorylation after 2 hrs by DELFIA assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 411.41, ALogP 3.13, HBA 8, HBD 2, PSA 126.02, QED 0.6
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: RAJWOBJTTGJROA-WZNAKSSCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 899.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.43, ALogP 4.17, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: XMBSZPZJLPTFMV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5S8
Assay: Inhibition of Leishmania major N-myristoyltransferase using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.44, ALogP 3.62, HBA 7, HBD 2, PSA 92.15, QED 0.56
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: JIFCFQDXHMUPGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 579.7, ALogP 5.52, HBA 7, HBD 2, PSA 105.56, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C
InChIKey: MSYGAHOHLUJIKV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His-tagged PDE4B catalytic domain expressed in Escherichia coli BL21-CodonPlus(DE3) cells using [3H]cAMP or [3H]cGMP as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 289.29, ALogP 2.57, HBA 6, HBD 0, PSA 87.26, QED 0.49
Compound (SMILES): O=P(O)(O)CCCP(=O)(O)O
InChIKey: PUVMVPFLXCHEOY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase by noncompetitive binding
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 204.06, ALogP -0.27, HBA 2, HBD 4, PSA 115.06, QED 0.47
Compound (SMILES): COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc32)c1C
InChIKey: VOASEWXFCTZRDF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 413.91, ALogP 3.25, HBA 7, HBD 2, PSA 99.08, QED 0.5
Compound (SMILES): O=C(O)C(=O)N(Cc1cccc(Cl)c1)Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)s1
InChIKey: VTJWHBBWMSLPBI-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PtpB
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 583.13, ALogP 5.52, HBA 5, HBD 2, PSA 103.78, QED 0.23
Compound (SMILES): COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)c3cnn(C(C)(C)C)c3O)c2C)cc1
InChIKey: AVFXBZIGDFPGBY-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase assessed as formation of homogentisate by HGA dioxygenase coupling enzyme assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.54, ALogP 3.96, HBA 7, HBD 1, PSA 98.49, QED 0.6
Compound (SMILES): CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
InChIKey: HUXYBQXJVXOMKX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.49, ALogP 2.31, HBA 4, HBD 2, PSA 81.33, QED 0.86
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: CXQHYVUVSFXTMY-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 632.66, ALogP 5.77, HBA 8, HBD 2, PSA 111.25, QED 0.15
Compound (SMILES): O=C(O)c1ccc(O)c2ncccc12
InChIKey: JGRPKOGHYBAVMW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human PHD2 using 2OG as substrate and Fe2 as co-factor assessed as hydroxylation incubated for 15 mins in presence of L-ascorbate by LC-MS analysis
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 189.17, ALogP 1.64, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C
InChIKey: KBILTEUAXWLXKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: In Vitro Plk1Binding Assay: In vitro Plk1 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.59, ALogP 3.31, HBA 8, HBD 2, PSA 94.06, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)cs2)CC1
InChIKey: YEGCCSKZPHGALE-LEWJYISDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.6, ALogP 4.3, HBA 4, HBD 3, PSA 61.36, QED 0.53
Compound (SMILES): CCC[C@H](C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: XRPUJSGGRFQZPJ-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His-tagged HIV-1 integrase-mediated 3' processing and strand transfer reactions using 5'-ACAGGCCTAGCACGCGTCG-Biotin-3' annealed with 5'-CGACGCGTGGTAGGCCTGT-Biotin3'/5'-Cy5-ATGTGGAAAATCTCTAGCAGT-3' annealed with 5'-Cy5-TGAGCTCGAGATTTTCCACAT-3' as donar/acceptor DNA substrate preincubated for 1 hr followed by DNA and LEDGF/p75 addition measured after 90 mins by HTRF assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.85, ALogP 5.83, HBA 2, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(C)=O
InChIKey: UESXELNYBIOROE-QHCPKHFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 533.58, ALogP 3.64, HBA 5, HBD 4, PSA 153.11, QED 0.22
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: QKPXPZYQPBWDHS-MCJAPYMPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Relief of caspase inhibition in reconstituted assay (APAF-1, caspase-9, procaspase-3) with BIR3 domain of XIAP
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 534.7, ALogP 3.37, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: JUJIMRZGUBTJRV-NASSWSRMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Relief of caspase inhibition in reconstituted assay (APAF-1, caspase-9, procaspase-3) with BIR3 domain of XIAP
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.6, ALogP 2.31, HBA 4, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1
InChIKey: HNXBUVYVPBCESY-WJNSRDFLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain (241 to 356 residues) (unknown origin) by fluorescence polarization-based competition assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.65, ALogP 2.99, HBA 6, HBD 3, PSA 116.32, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: NDQDTBCXPOIQGT-UHNJQBFTSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: O02776
Assay: The compound was tested for its ability to inhibit bovine thymus polyadenosine diphosphoribose glycohydrolase (bPARG)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 542.34, ALogP -3.03, HBA 16, HBD 8, PSA 274.09, QED 0.15
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OP(=O)(O)O[C@H]21
InChIKey: HJMBCNJTGVMDOA-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.19, ALogP -0.7, HBA 11, HBD 4, PSA 201.37, QED 0.46
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(N(C)c3ccncc3)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIKey: WRFRQUOWNCJODU-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 1
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 540.8, ALogP 7.74, HBA 4, HBD 0, PSA 39.68, QED 0.21
Compound (SMILES): COc1cc(-c2cc(-c3cccc(O)c3)cnc2N)cc(OC)c1OC
InChIKey: CJLMANFTWLNAKC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 352.39, ALogP 3.73, HBA 6, HBD 2, PSA 86.83, QED 0.73
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)cc2)c(Cl)c1
InChIKey: VKBBVOVNGWGZCA-HVIPQOSHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 620.62, ALogP 6.65, HBA 5, HBD 2, PSA 62.83, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)nn2)cc1
InChIKey: XWYIBXKLXLXYMK-SZAHLOSFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 Protease
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 720.89, ALogP 4.73, HBA 10, HBD 3, PSA 164.98, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@@H]3c4ccccc4C[C@H]3O)nn2)cc1
InChIKey: MEWAZRJLRMEJDV-LDLFXXLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease assessed as inhibition constant
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 663.8, ALogP 3.66, HBA 10, HBD 3, PSA 156.11, QED 0.18
Compound (SMILES): CC(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIKey: MWYBBCLGEHZSCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 269.31, ALogP 2.36, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XPHOBMULWMGEBA-VZFHVOOUSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Compound was tested for inhibitory activity against alpha-glucosidase.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 175.18, ALogP -2.67, HBA 5, HBD 5, PSA 106.94, QED 0.28
Compound (SMILES): OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIKey: HFHDHCJBZVLPGP-RWMJIURBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 972.85, ALogP -13.05, HBA 30, HBD 18, PSA 474.9, QED 0.12
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: GOZKRKUVKAXOEP-RRKCRQDMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 411.2, ALogP -0.72, HBA 10, HBD 5, PSA 212.37, QED 0.37
Compound (SMILES): C[C@@H](N)Cc1ccc(O)cc1
InChIKey: GIKNHHRFLCDOEU-SSDOTTSWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8HZ64
Assay: Activation of rhesus monkey TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein assessed as cAMP accumulation by fluorescence plate reader
Measurement: EC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: SHZGCJCMOBCMKK-KGJVWPDLSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa LecB expressed in Escherichia coli BL21 (DE3) incubated for 6 hrs by Tecan-INFINITE F500 plate reader analysis
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 164.16, ALogP -2.19, HBA 5, HBD 4, PSA 90.15, QED 0.33
Compound (SMILES): CC(=O)NCCc1c[nH]cn1
InChIKey: XJWPISBUKWZALE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Binding affinity to QPCT (unknown origin) assessed as inhibition constant
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 153.19, ALogP 0.09, HBA 2, HBD 2, PSA 57.78, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: SDNYTAYICBFYFH-TUFLPTIASA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using cbzFRamc substrate preincubated for 10 mins followed by addition of substrate and measured every 30 sec for 60 mins by fluorescence based assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 604.71, ALogP -1.3, HBA 7, HBD 11, PSA 277.5, QED 0.04
Compound (SMILES): c1cncc(C2=NCCCC2)c1
InChIKey: AUBPMADJYNSPOA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 160.22, ALogP 2.05, HBA 2, HBD 0, PSA 25.25, QED 0.62
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@H]4N=C(N(C)C)O[C@H]4[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MDWNFWDBQGOKNZ-XYUDZHFQSA-N
Target: Endochitinase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P29029
Assay: Inhibition of Saccharomyces cerevisiae CTS1
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 622.63, ALogP -6.05, HBA 16, HBD 9, PSA 261.56, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CC(=O)C(=O)O)cc1
InChIKey: ZXBYWYQEQQBMBT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Competitive inhibition of esterase activity of human plasmin assessed as assessed as decrease in p-nitrophenol production using N-Z-L-Tyr-ONp as substrate by spectrophotometric analysis
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 206.2, ALogP 0.17, HBA 3, HBD 3, PSA 104.24, QED 0.37
Compound (SMILES): N[C@H](CP(=O)(O)O)C(=O)O
InChIKey: LBTABPSJONFLPO-UWTATZPHSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 169.07, ALogP -1.42, HBA 3, HBD 4, PSA 120.85, QED 0.38