lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc(N)cc(O)n4)cc3)sc2c1
InChIKey: ARYCTTPQCWRUOC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.52, ALogP 4.08, HBA 8, HBD 3, PSA 114.02, QED 0.33
Compound (SMILES): O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1cc([N+](=O)[O-])ccc1Cl
InChIKey: UGJOZKCQDBDXKW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 401.81, ALogP 3.84, HBA 5, HBD 2, PSA 114.33, QED 0.35
Compound (SMILES): COc1ccc(CC(=O)n2nc(-c3ccccc3)nc2NCc2ccco2)cc1
InChIKey: CJJOUVXDKSMTCH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.43, ALogP 4.04, HBA 7, HBD 1, PSA 82.18, QED 0.51
Compound (SMILES): COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3ccc(Cl)cc3)c2=O)cc1OC
InChIKey: PZNAJLLJZATDPA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 522, ALogP 3.63, HBA 7, HBD 1, PSA 91.56, QED 0.34
Compound (SMILES): OC(COc1ccc2ccccc2c1Br)Cn1ccnc1
InChIKey: RJBIHNPBYLOCRK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.21, ALogP 3.24, HBA 4, HBD 1, PSA 47.28, QED 0.77
Compound (SMILES): Oc1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: GDVLXNQFILRYQG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.39, ALogP 5.86, HBA 4, HBD 2, PSA 73.63, QED 0.46
Compound (SMILES): COC(=O)C1CCN(C2CC(=O)N(c3cc(C)cc(C)c3)C2=O)CC1
InChIKey: LFTARHUMGDUOLR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7089 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.41, ALogP 1.82, HBA 5, HBD 0, PSA 66.92, QED 0.62
Compound (SMILES): O=C(NCc1nnc(S)n1-c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: SVHNBQHGEVBAHB-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6959 nM (pChEMBL 5.159999847412109)
Descriptors: MW 522.45, ALogP 3.03, HBA 7, HBD 2, PSA 97.19, QED 0.49
Compound (SMILES): ONCc1ccccc1
InChIKey: LVCDXCQFSONNDO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 123.15, ALogP 1.17, HBA 2, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCCCCC2=O)cc1
InChIKey: RIOFNKUTYIVIJW-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 273.38, ALogP 3.53, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): O=C(CN1CCN(CCC(=O)Nc2ccccc2F)CC1)Nc1ccc(Cl)cc1
InChIKey: IDMQEXSBJYWIFV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.9, ALogP 3.06, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): Cc1ccn2cc(-c3cccc(NS(C)(=O)=O)c3)nc2c1
InChIKey: MEUIFNCCTQJLBH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.37, ALogP 2.68, HBA 4, HBD 1, PSA 63.47, QED 0.81
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CSc3nc(N)cc(O)n3)c2C)no1
InChIKey: ZUCOBBNKBAOHTA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 359.41, ALogP 2.44, HBA 9, HBD 2, PSA 120.06, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(C#N)nc(NN)n2)cc1
InChIKey: WENPCONYQSAASW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.25, ALogP 1.31, HBA 6, HBD 2, PSA 96.85, QED 0.62
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccccc2Cl)o1
InChIKey: JYDIDNMKIVGUQV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 355.86, ALogP 5.3, HBA 2, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): Clc1ccc(C2=C3CCCCn4c(-c5ccccc5)c[n+](c43)C2)cc1.[Br-]
InChIKey: YGGQQQRTWSXTDA-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.87, ALogP 5.2, HBA 1, HBD 0, PSA 8.81, QED 0.56
Compound (SMILES): Cc1ccc(O)c(CCc2ccc(O)cc2)n1.Cl
InChIKey: QKDLSMFZDJOBAP-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 229.28, ALogP 2.59, HBA 3, HBD 2, PSA 53.35, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccccc1SNc1ccc(Br)cn1
InChIKey: ABUQWJFROWCBCZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.18, ALogP 3.87, HBA 5, HBD 1, PSA 68.06, QED 0.52
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)c3cc4ccccc4o3)nc2c1
InChIKey: AJCMQIZOZHXWNZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.39, ALogP 4.59, HBA 4, HBD 1, PSA 58.89, QED 0.44
Compound (SMILES): Cc1ccc(-c2csc3ncnc(N4CCc5ccccc5C4)c23)cc1
InChIKey: MKOUIFABTMMXAX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.48, ALogP 5.23, HBA 4, HBD 0, PSA 29.02, QED 0.49
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1
InChIKey: QLWPZZSDNGQLHY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.49, ALogP 3.66, HBA 6, HBD 0, PSA 71.45, QED 0.5
Compound (SMILES): COc1cc(C(=S)N2CCC(C)CC2)ccc1O
InChIKey: IAROIMQWPVQUGD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 265.38, ALogP 2.81, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2cnc3ccccc3n2)cc1
InChIKey: YWRITCFGNZGUFI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.3, ALogP 1.98, HBA 4, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1OC
InChIKey: FPWPWYBWMYTWFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.45, ALogP 3.29, HBA 7, HBD 1, PSA 86.23, QED 0.63
Compound (SMILES): COc1ccc(OC)c(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)c1
InChIKey: NEDNDIYDDWKDSM-SXGWCWSVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.47, ALogP 3.5, HBA 6, HBD 0, PSA 51.66, QED 0.59
Compound (SMILES): NNC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: ZJKZHHPRIDEAQW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.3, ALogP 1.95, HBA 4, HBD 2, PSA 77.49, QED 0.51
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)c1
InChIKey: NKFMCIDLZXBLBF-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 352.39, ALogP 1.86, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CCc1cccc(-n2nnc(S(=O)(=O)c3ccc(OC)cc3)c2C)c1
InChIKey: LNICFZIDJUELQI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.44, ALogP 2.98, HBA 6, HBD 0, PSA 74.08, QED 0.7
Compound (SMILES): CCOc1ccc(N(CC)C(=O)COc2cc(=O)n(C)c3ccccc23)cc1
InChIKey: DFEBMJFUGNETAE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.44, ALogP 3.37, HBA 5, HBD 0, PSA 60.77, QED 0.63
Compound (SMILES): CCCCCc1c(C)nc(NCc2ccccc2)nc1O
InChIKey: ATJLZQVBVJXMDO-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 285.39, ALogP 3.84, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): O=c1c2ccccc2nc2ccc(NCc3cccs3)nn12
InChIKey: SDJWAXRJYCULHD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.37, ALogP 2.92, HBA 6, HBD 1, PSA 59.29, QED 0.59
Compound (SMILES): Cc1nc2cc(NC(=O)Nc3ccc(Br)cc3)ccc2o1
InChIKey: HEESUECCBGAOKG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 346.18, ALogP 4.54, HBA 3, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): COc1ccc2nc(N3CCCC(C(=O)NCCc4ccc(OC)c(OC)c4)C3)sc2c1
InChIKey: YEFJXVWFBHEZQR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.58, ALogP 3.9, HBA 7, HBD 1, PSA 72.92, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Nc2sc3nc4n(c(=O)c3c2C)CCC(C)CC4)cc1
InChIKey: WZYSCYAZEBEGQV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.54, ALogP 4.34, HBA 6, HBD 3, PSA 105.12, QED 0.56
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey: YUDPTGPSBJVHCN-YMILTQATSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 338.31, ALogP -0.72, HBA 8, HBD 4, PSA 129.59, QED 0.54
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: QPDPECOLLPELOP-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.45, ALogP 2.88, HBA 5, HBD 0, PSA 72.91, QED 0.73
Compound (SMILES): CCc1c(C)nc2nc(-c3ccccc3)nn2c1NCc1ccc(C)cc1
InChIKey: PWOLRPFKWGDUGY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.46, ALogP 4.58, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12
InChIKey: HAXBIWFMXWRORI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.32, ALogP 5.64, HBA 0, HBD 0, PSA 0, QED 0.33
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CC3CCCO3)C2c2cccc(OC)c2)cc1
InChIKey: QBJZPVCWQZHEKU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.47, ALogP 3.46, HBA 6, HBD 1, PSA 85.3, QED 0.69
Compound (SMILES): CN(C)c1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: RGDKGWDHSCWHIQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.44, ALogP 3.98, HBA 7, HBD 1, PSA 63.92, QED 0.57
Compound (SMILES): COC(=O)CN1C(=O)C(C)=C(c2ccc(C)cc2)S1(=O)=O
InChIKey: KRXVQAYCFGTNKB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.34, ALogP 1.07, HBA 5, HBD 0, PSA 80.75, QED 0.78
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)/C=C/c3ccco3)c2C(=O)O)cc1
InChIKey: VMPSOGVIMUYKTH-CMDGGOBGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.4, ALogP 4.67, HBA 4, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1
InChIKey: YPKUICDFIRFMSC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.57, ALogP 2.49, HBA 8, HBD 3, PSA 153.78, QED 0.39
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c1OC
InChIKey: ZBOAAICMUAAWKF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.91, ALogP 5.21, HBA 4, HBD 0, PSA 48, QED 0.5
Compound (SMILES): Cc1ncsc1CCSc1nc2ccccc2c(=O)n1C
InChIKey: XDAQJALAKNZBQC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.44, ALogP 3.03, HBA 6, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): Cc1cc(C)cc(NC(c2cccc(Cl)c2)c2nnc(-c3ccccc3)o2)c1
InChIKey: VEYUCHQNQJZKJL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.89, ALogP 6.21, HBA 4, HBD 1, PSA 50.95, QED 0.44
Compound (SMILES): Cc1cc(C)cc(C(=N)c2ccccc2Cc2cccc3ccccc23)c1
InChIKey: CUEMLDZCDSJAFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.48, ALogP 6.46, HBA 1, HBD 1, PSA 23.85, QED 0.41
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIKey: ZNWRVCUMUHDEFG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.38, ALogP 4.02, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCc1ccccc1
InChIKey: RXKCKKUYDBEQFO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 363.22, ALogP 1.82, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): CSc1nn(Cc2cccc(C)c2)c(N)c1S(=O)(=O)c1ccccc1
InChIKey: PIKOEGLRXNEUKI-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.5, ALogP 3.38, HBA 6, HBD 1, PSA 77.98, QED 0.69
Compound (SMILES): CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: JQUXVJHQRJLEFG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 463.49, ALogP 4.9, HBA 9, HBD 0, PSA 97.96, QED 0.34
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(Cl)nc3)c2)cc1
InChIKey: XNPOHCNDXFGPDS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 417.87, ALogP 3.8, HBA 5, HBD 2, PSA 97.39, QED 0.59
Compound (SMILES): CCn1c(SCC(N)=O)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIKey: UATDSMZEKIZHMW-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.49, ALogP 2.88, HBA 5, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): N#Cc1ccc(CN2CCCC3(CCNCC3)C2)cc1
InChIKey: VINNOYKONZLTLX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.39, ALogP 2.52, HBA 3, HBD 1, PSA 39.06, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)CNC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)c1C
InChIKey: MUIGNCQPGCGGGH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.48, ALogP 3.98, HBA 4, HBD 2, PSA 91.22, QED 0.61
Compound (SMILES): CCOC(=O)C1C(=O)NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccccc1OCC
InChIKey: JITGLFMBEDAXOO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 486.58, ALogP 3.04, HBA 9, HBD 2, PSA 130.41, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIKey: ABVHQUARWOJYCM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.92, ALogP 4.03, HBA 5, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): Nc1nnc(SCC(=O)c2ccc3ccccc3c2)s1
InChIKey: KYQQIGBTXMEVGK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.4, ALogP 3.25, HBA 6, HBD 1, PSA 68.87, QED 0.59
Compound (SMILES): COCCNC(=O)CSCc1nc(-c2ccc(SC)cc2)oc1C
InChIKey: OTPVLJJKRBOIJC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.51, ALogP 3.37, HBA 6, HBD 1, PSA 64.36, QED 0.54
Compound (SMILES): c1ccc2c(c1)nnn2-c1ncnc2sc3c(c12)CCCC3
InChIKey: MHKFSUVKILPXAD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 307.38, ALogP 3.3, HBA 6, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S(C)(=O)=O)n2)cc1
InChIKey: JZJVKNNCAUWHIL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.43, ALogP 3.7, HBA 5, HBD 0, PSA 80.05, QED 0.71
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2)c1cccc(C(F)(F)F)c1
InChIKey: QDTFYAMNGZUYLS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.91, ALogP 6.97, HBA 3, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): Cn1nc(-c2ccc(N3CCOCC3)c(NC(=O)COc3ccccc3)c2)c2ccccc2c1=O
InChIKey: KRJRSNYWTPYUPM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 3.45, HBA 7, HBD 1, PSA 85.69, QED 0.46
Compound (SMILES): O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccc(Cl)cc1
InChIKey: GDWDRDMFADNWJR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.85, ALogP 5.1, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): Cc1cccc(-c2noc(CNC(=O)c3ccoc3C)n2)c1
InChIKey: SKTKZBMFWPBGBC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 297.31, ALogP 2.88, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): Cc1ccc(N=C(S)N(Cc2ccccc2)Cc2cccs2)c(C)c1
InChIKey: JRUCTBFTKDMESM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 366.56, ALogP 5.98, HBA 2, HBD 1, PSA 15.6, QED 0.33
Compound (SMILES): O=C(CCc1ccccc1)NC(=S)Nc1cccc(Br)c1
InChIKey: FYSIDAKRJLWCQF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.28, ALogP 3.89, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CCn2cccc2)cc1C
InChIKey: LVVGKPGKLWGIFV-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 242.32, ALogP 3.13, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): COc1ccc(CCNc2nc3ccccc3n3nnnc23)cc1OC
InChIKey: AGWFFSPVEOCYMV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.38, ALogP 2.34, HBA 8, HBD 1, PSA 86.46, QED 0.57
Compound (SMILES): Cc1ccc(C(C)C)c(OCCCn2ccnc2C)c1.O=C(O)C(=O)O
InChIKey: DAXBZWFCALVSPW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.39, ALogP 4.09, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): COc1ccccc1CN1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: MIMVFODCGPXUGZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.52, ALogP 2.98, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): Cc1cccc(C)c1NC(=S)NC(=O)CCc1ccccc1
InChIKey: RFWNAIHPSFALJL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.44, ALogP 3.75, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(C(CNS(=O)(=O)c3ccc(OC)c(C)c3)c3ccco3)CC2)cc1
InChIKey: YCCNJLWTXXKLQC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.61, ALogP 3.45, HBA 7, HBD 1, PSA 84.25, QED 0.5
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: TWLPDKGACZSOCW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.42, ALogP 3.79, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIKey: WBTXISAGTSSXRS-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.3, ALogP 3.65, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1c(NC(=O)OCCNC(=O)COc2c(Cl)cccc2Cl)sc(=S)n1C
InChIKey: OCGPHWYQTWWDDH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.37, ALogP 4.18, HBA 7, HBD 2, PSA 81.59, QED 0.49
Compound (SMILES): COc1cc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)cc(OC)c1OC
InChIKey: SXZUHOYTEFIBLF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.5, ALogP 5.3, HBA 6, HBD 0, PSA 67.13, QED 0.34
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C(C)(C)C)cc1
InChIKey: LMNFJHDXKJVWFE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.44, ALogP 5.07, HBA 4, HBD 2, PSA 80.57, QED 0.65
Compound (SMILES): COc1cc(C)c(-c2cc(C(=O)O)c(C)o2)cc1C(C)C
InChIKey: GXFOZKXZPYHAOL-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.34, ALogP 4.39, HBA 3, HBD 1, PSA 59.67, QED 0.91
Compound (SMILES): O=C(c1ccccc1)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1
InChIKey: BVCHEKYEGYPPHN-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.41, ALogP 1.7, HBA 4, HBD 2, PSA 74.43, QED 0.59
Compound (SMILES): c1ccc(CN2CCC(Nc3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: UFRRNLWCSJCKKE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 400.55, ALogP 5.43, HBA 5, HBD 1, PSA 41.05, QED 0.48
Compound (SMILES): CN(Cc1ccccn1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: FOSKFEICUOXAID-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.49, ALogP 4.35, HBA 6, HBD 0, PSA 52.41, QED 0.45
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: RPVVCIBJYQQAPR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.45, ALogP 2.1, HBA 5, HBD 1, PSA 59.27, QED 0.74
Compound (SMILES): NNC(=O)c1cccc(COc2ccc3c(c2)CCC3)c1
InChIKey: QWQKOQFUSUKFQR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 282.34, ALogP 2.36, HBA 3, HBD 2, PSA 64.35, QED 0.51
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2N2CCCCC2)cc1C
InChIKey: RBLJSVGHCPKDIB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.56, ALogP 4, HBA 7, HBD 1, PSA 75.94, QED 0.61
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3)CC2)nc(-c2ccccc2)n1
InChIKey: OGEGHNXZKVBMSM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.43, ALogP 3.78, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CCCC(=O)c1cc2c(cc1NC(=O)c1ccccc1F)OCCO2
InChIKey: IMXDHGLGEWKXEJ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.35, ALogP 3.83, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): Oc1nc(SCc2nnc(S)n2-c2ccccc2)nc2ccccc12
InChIKey: FGSLNWPQYWRRCT-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.46, ALogP 3.5, HBA 8, HBD 2, PSA 76.72, QED 0.33
Compound (SMILES): CCOCCCNC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1
InChIKey: GEODLOCLSVYMAH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 353.44, ALogP 1.91, HBA 5, HBD 2, PSA 96.86, QED 0.66
Compound (SMILES): Oc1c2nc3cccc(Cl)c3c-2ncn1Cc1ccco1
InChIKey: LECSDZRORGGIQK-UHFFFAOYSA-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 299.72, ALogP 3.54, HBA 5, HBD 1, PSA 64.08, QED 0.61
Compound (SMILES): Cc1ccc(N2C(=O)CC(NNC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)C2=O)cc1
InChIKey: QPUVAAIZVXUUAR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.52, ALogP 1.35, HBA 6, HBD 2, PSA 115.89, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCc1cn(CC(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIKey: VEAINKGCOOPOTQ-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 663.9, ALogP 5.22, HBA 9, HBD 2, PSA 147.99, QED 0.19
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1CC1CCCO1
InChIKey: AWFVCJJDTXVPDE-JYRVWZFOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.42, ALogP 2.77, HBA 5, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(CCc3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)ccc1O
InChIKey: CVTWAQIJVCIWJM-UYRXBGFRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.52, ALogP 3.72, HBA 7, HBD 1, PSA 94.53, QED 0.44
Compound (SMILES): Cc1ccc(C2CC(C(F)F)n3ncc(C(=O)Nc4cnn(Cc5ccccc5C)c4)c3N2)cc1
InChIKey: HJQWEGPDNVONRH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.53, ALogP 5.36, HBA 6, HBD 2, PSA 76.77, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCn2c(nc3ccccc32)C1
InChIKey: QJPTWKUIEQLWCD-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.37, ALogP 2.38, HBA 4, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1cccs1
InChIKey: DUUXXKZLGSTGFQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.44, ALogP 4.05, HBA 5, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCCC4)cc3c2=O)cc1OCC
InChIKey: GSHNDBUKJJNEDQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 541.67, ALogP 3.48, HBA 7, HBD 1, PSA 106.94, QED 0.42