lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: ODMDLCWSMSFWCW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: RSTWARDIGORXQU-VKPYBGPASA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from protein kinase C epsilon C1b domain
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 738.91, ALogP 4.71, HBA 13, HBD 3, PSA 176.51, QED 0.1
Compound (SMILES): CC1=NCCc2c1[nH]c1ccccc21
InChIKey: CWOYLIJQLSNRRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 184.24, ALogP 2.53, HBA 1, HBD 1, PSA 28.15, QED 0.65
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: RSTWARDIGORXQU-JAGFQYIRSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from protein kinase C epsilon C1b domain
Measurement: Ki = 489.6 nM (pChEMBL 6.309999942779541)
Descriptors: MW 738.91, ALogP 4.71, HBA 13, HBD 3, PSA 176.51, QED 0.1
Compound (SMILES): CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: FEFAIBOZOKSLJR-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 = 78900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 282.38, ALogP 4.11, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)CCO[C@H](C(C)(C)C)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3
InChIKey: BJNQKVADRDIKFO-GTFOYZODSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from protein kinase C epsilon C1b domain
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 754.95, ALogP 5.21, HBA 13, HBD 3, PSA 176.51, QED 0.09
Compound (SMILES): O=c1[nH]c2ccccc2c2ccccc12
InChIKey: RZFVLEJOHSLEFR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 195.22, ALogP 2.68, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): CCOc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3ccc(C(=O)O)cc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: VUEVZBHUKRORBJ-IAPPQJPRSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory concentration was measured against plasmin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.63, ALogP 1.37, HBA 13, HBD 2, PSA 184.3, QED 0.13
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: NYQWECLBSROSIH-YHBQERECSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of tyrosine protein kinase receptor TIE-2 with 1 mM ATP and biotinylated lck peptide
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 580.69, ALogP 4.81, HBA 10, HBD 2, PSA 127.57, QED 0.29
Compound (SMILES): C#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: YFPNAYXYKXAKJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 290.37, ALogP 3.47, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1
InChIKey: FMETVQKSDIOGPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 5 uM ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIKey: HYFHYPWGAURHIV-JFIAXGOJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.63, ALogP 2.58, HBA 10, HBD 2, PSA 123.99, QED 0.45
Compound (SMILES): O=CN/C=C/c1cc(O)ccc1O
InChIKey: SIHZWGODIRRSRA-ONEGZZNKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 179.18, ALogP 0.81, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIKey: YBHILYKTIRIUTE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of N-terminal GST-tagged recombinant human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells assessed as reduction in NADPH production using S-tetralol as substrate in presence of NADP+ by fluorimetry assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MDLAAYDRRZXJIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7A receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 523.97, ALogP 7.53, HBA 2, HBD 1, PSA 23.47, QED 0.32
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1
InChIKey: KDMQSUUXKLZVNU-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.29, ALogP 3.05, HBA 3, HBD 0, PSA 22, QED 0.63
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity of compound against bovine carbonic anhydrase IV
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): O=c1[nH]sc2ccccc12
InChIKey: DMSMPAJRVJJAGA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 151.19, ALogP 1.59, HBA 2, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1
InChIKey: PFGVNLZDWRZPJW-OPAMFIHVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 0.865 nM (pChEMBL 9.0600004196167)
Descriptors: MW 446.51, ALogP 2.42, HBA 5, HBD 3, PSA 132.21, QED 0.16
Compound (SMILES): NCC1c2ccccc2Cc2ccccc21
InChIKey: GEICAQNIOJFRQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 209.29, ALogP 2.68, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
InChIKey: KNADXBVKFAUMCR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.2, ALogP 6.77, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): CC[C@@H](CO)NCCN[C@@H](CC)CO
InChIKey: AEUTYOVWOVBAKS-UWVGGRQHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): CO/N=C1\CN2CC[C@@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-YYLCCNLOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain synaptosomes
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CN(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: JFMVGTHZMQOEEU-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  11080 nM (pChEMBL 4.954999923706055)
Descriptors: MW 282.34, ALogP 2.39, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COc1c2occc2c(OC)c2c(=O)cc(C)oc12
InChIKey: HSMPDPBYAYSOBC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 260.24, ALogP 2.86, HBA 5, HBD 0, PSA 61.81, QED 0.71
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C\C=C/C(C)=C/C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-YOQJXIMRSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR alpha
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): Clc1ccc(CN/C(=N\C2CCCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: DOPOFWDDERLSPU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor T6.55M mutant expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 390.98, ALogP 5.21, HBA 3, HBD 2, PSA 53.07, QED 0.39
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
InChIKey: XMOCLSLCDHWDHP-IUODEOHRSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of human alpha-synuclein filament formation expressed in Escherichia coli BL21(DE3) cells incubated for 72 hrs by thioflavin S based fluorescence assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): CO/N=C1\CN2CC[C@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-CMWRLFAESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain synaptosomes
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-ZRZAMGCNSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human p56 Lyn tyrosine kinase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O
InChIKey: CANZROMYQDHYHR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-YHBQERECSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human p56 Lyn tyrosine kinase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: VNJMEFZKYZHWEO-VOTSOKGWSA-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 190.2, ALogP 1.82, HBA 2, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: HPNSFSBZBAHARI-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPDH type I)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.34, ALogP 2.73, HBA 5, HBD 2, PSA 93.06, QED 0.62
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-WBBXYVSWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Inhibition of binding to retinoid X receptor RXR alpha
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C\C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-KTBBHIKBSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR alpha
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CC(=C/C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-BVTSRZRCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR alpha
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CC(=C/C(=O)O)/C=C/C=C(C)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-TXBLCUFMSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR alpha
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CC(=C\C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-FRCHHHHOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR alpha
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-WXVUQSRRSA-N
Target: Cellular retinoic acid-binding protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: P22935
Assay: Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 2
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1
InChIKey: DNULYRGWTFLJQL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 334.42, ALogP 2.38, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-MRVIYFEKSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha
Measurement: IC50 = 75700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): COCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: FXIDXTIMKAEBGY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 291.74, ALogP 2.26, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
InChIKey: OIRFJRBSRORBCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.93, ALogP 3.74, HBA 2, HBD 2, PSA 63.32, QED 0.43
Compound (SMILES): Oc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: ODMDLCWSMSFWCW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: RSTWARDIGORXQU-VKPYBGPASA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Displacement of [3H]PDBu from protein kinase C eta C1b domain
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 738.91, ALogP 4.71, HBA 13, HBD 3, PSA 176.51, QED 0.1
Compound (SMILES): CC1=NCCc2c1[nH]c1ccccc21
InChIKey: CWOYLIJQLSNRRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards 5-hydroxytryptamine 7 receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 184.24, ALogP 2.53, HBA 1, HBD 1, PSA 28.15, QED 0.65
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: RSTWARDIGORXQU-JAGFQYIRSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Displacement of [3H]PDBu from protein kinase C eta C1b domain
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 738.91, ALogP 4.71, HBA 13, HBD 3, PSA 176.51, QED 0.1
Compound (SMILES): CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: FEFAIBOZOKSLJR-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 282.38, ALogP 4.11, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)CCO[C@H](C(C)(C)C)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3
InChIKey: BJNQKVADRDIKFO-GTFOYZODSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Displacement of [3H]PDBu from protein kinase C eta C1b domain
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 754.95, ALogP 5.21, HBA 13, HBD 3, PSA 176.51, QED 0.09
Compound (SMILES): O=c1[nH]c2ccccc2c2ccccc12
InChIKey: RZFVLEJOHSLEFR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.22, ALogP 2.68, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): C#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: YFPNAYXYKXAKJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 290.37, ALogP 3.47, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1
InChIKey: FMETVQKSDIOGPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 1 mM ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIKey: HYFHYPWGAURHIV-JFIAXGOJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.63, ALogP 2.58, HBA 10, HBD 2, PSA 123.99, QED 0.45
Compound (SMILES): O=CN/C=C/c1cc(O)ccc1O
InChIKey: SIHZWGODIRRSRA-ONEGZZNKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 179.18, ALogP 0.81, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIKey: YBHILYKTIRIUTE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 in human HepG2 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MDLAAYDRRZXJIF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293T cells by radioligand binding assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 523.97, ALogP 7.53, HBA 2, HBD 1, PSA 23.47, QED 0.32
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1
InChIKey: KDMQSUUXKLZVNU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 227.29, ALogP 3.05, HBA 3, HBD 0, PSA 22, QED 0.63
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against cloned human CA12
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): O=c1[nH]sc2ccccc12
InChIKey: DMSMPAJRVJJAGA-UHFFFAOYSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 151.19, ALogP 1.59, HBA 2, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1
InChIKey: PFGVNLZDWRZPJW-OPAMFIHVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.747 nM (pChEMBL 9.130000114440918)
Descriptors: MW 446.51, ALogP 2.42, HBA 5, HBD 3, PSA 132.21, QED 0.16
Compound (SMILES): NCC1c2ccccc2Cc2ccccc21
InChIKey: GEICAQNIOJFRQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.29, ALogP 2.68, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
InChIKey: KNADXBVKFAUMCR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human Corticotropin releasing factor receptor 1 tested at 6-12 doses
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 434.2, ALogP 6.77, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): CC[C@@H](CO)NCCN[C@@H](CC)CO
InChIKey: AEUTYOVWOVBAKS-UWVGGRQHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): COc1c2occc2c(OC)c2c(=O)cc(C)oc12
InChIKey: HSMPDPBYAYSOBC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 260.24, ALogP 2.86, HBA 5, HBD 0, PSA 61.81, QED 0.71
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): Clc1ccc(CN/C(=N\C2CCCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: DOPOFWDDERLSPU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor Q7.42L mutant expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 390.98, ALogP 5.21, HBA 3, HBD 2, PSA 53.07, QED 0.39
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
InChIKey: XMOCLSLCDHWDHP-IUODEOHRSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-ZRZAMGCNSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zeta-chain (TCR) associated protein kinase 70kDa, Zap70 (Inactive at 1 mM ATP)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O
InChIKey: CANZROMYQDHYHR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-YHBQERECSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: VNJMEFZKYZHWEO-VOTSOKGWSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 190.2, ALogP 1.82, HBA 2, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: HPNSFSBZBAHARI-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 320.34, ALogP 2.73, HBA 5, HBD 2, PSA 93.06, QED 0.62
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-WBBXYVSWSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR alpha
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-WXVUQSRRSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for human Retinoid X receptor RXR alpha
Measurement: Kd > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1
InChIKey: DNULYRGWTFLJQL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H] Spiperone from human D4.4 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 334.42, ALogP 2.38, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-MRVIYFEKSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast plasmid DNA by fluorescent plate reader
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): COCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: FXIDXTIMKAEBGY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to GABA-A alpha3 (unknown origin)
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 291.74, ALogP 2.26, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
InChIKey: OIRFJRBSRORBCM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.93, ALogP 3.74, HBA 2, HBD 2, PSA 63.32, QED 0.43
Compound (SMILES): Oc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: ODMDLCWSMSFWCW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: RSTWARDIGORXQU-VKPYBGPASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Displacement of [3H]PDBu from protein kinase C theta-C1B domain
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 738.91, ALogP 4.71, HBA 13, HBD 3, PSA 176.51, QED 0.1
Compound (SMILES): CC1=NCCc2c1[nH]c1ccccc21
InChIKey: CWOYLIJQLSNRRN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards Serotonin transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP 2.53, HBA 1, HBD 1, PSA 28.15, QED 0.65
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: RSTWARDIGORXQU-JAGFQYIRSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Displacement of [3H]PDBu from protein kinase C theta-C1B domain
Measurement: Ki = 147.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 738.91, ALogP 4.71, HBA 13, HBD 3, PSA 176.51, QED 0.1
Compound (SMILES): CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: FEFAIBOZOKSLJR-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 282.38, ALogP 4.11, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)CCO[C@H](C(C)(C)C)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3
InChIKey: BJNQKVADRDIKFO-GTFOYZODSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Displacement of [3H]PDBu from protein kinase C theta-C1B domain
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 754.95, ALogP 5.21, HBA 13, HBD 3, PSA 176.51, QED 0.09
Compound (SMILES): O=c1[nH]c2ccccc2c2ccccc12
InChIKey: RZFVLEJOHSLEFR-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 195.22, ALogP 2.68, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): C#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: YFPNAYXYKXAKJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 287.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 290.37, ALogP 3.47, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1
InChIKey: FMETVQKSDIOGPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase catalytic domain at 1 mM ATP
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIKey: HYFHYPWGAURHIV-JFIAXGOJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.63, ALogP 2.58, HBA 10, HBD 2, PSA 123.99, QED 0.45
Compound (SMILES): O=CN/C=C/c1cc(O)ccc1O
InChIKey: SIHZWGODIRRSRA-ONEGZZNKSA-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 179.18, ALogP 0.81, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIKey: YBHILYKTIRIUTE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha cell membranes coexpressing human NADPH-cytochrome P450 reductase using 7-Ethoxyresorufin as substrate by EROD assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MDLAAYDRRZXJIF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in stable fibroblast cells by radioligand binding assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 523.97, ALogP 7.53, HBA 2, HBD 1, PSA 23.47, QED 0.32
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1
InChIKey: KDMQSUUXKLZVNU-UHFFFAOYSA-N
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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 227.29, ALogP 3.05, HBA 3, HBD 0, PSA 22, QED 0.63
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human recombinant cyclooxygenase 2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): O=c1[nH]sc2ccccc12
InChIKey: DMSMPAJRVJJAGA-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 151.19, ALogP 1.59, HBA 2, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1
InChIKey: PFGVNLZDWRZPJW-OPAMFIHVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.851 nM (pChEMBL 9.069999694824219)
Descriptors: MW 446.51, ALogP 2.42, HBA 5, HBD 3, PSA 132.21, QED 0.16
Compound (SMILES): NCC1c2ccccc2Cc2ccccc21
InChIKey: GEICAQNIOJFRQN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxitine from SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.29, ALogP 2.68, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
InChIKey: KNADXBVKFAUMCR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.2, ALogP 6.77, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): CC[C@@H](CO)NCCN[C@@H](CC)CO
InChIKey: AEUTYOVWOVBAKS-UWVGGRQHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): COc1c2occc2c(OC)c2c(=O)cc(C)oc12
InChIKey: HSMPDPBYAYSOBC-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin substrate substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 260.24, ALogP 2.86, HBA 5, HBD 0, PSA 61.81, QED 0.71
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
InChIKey: XMOCLSLCDHWDHP-IUODEOHRSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli ENR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-ZRZAMGCNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet kinase (Inactive at 1 mM ATP)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O
InChIKey: CANZROMYQDHYHR-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 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46