lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCN(c2ccccc2)CC1
InChIKey: WVHNBCMSLPMEJC-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 463.99, ALogP 2.85, HBA 5, HBD 0, PSA 70.16, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)c(N=NC(N)=O)c(O)n2C
InChIKey: YAOFQGZJHMHBHX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.24, ALogP 2.35, HBA 4, HBD 2, PSA 92.97, QED 0.74
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)C1CCCN1C(=O)c1cccs1
InChIKey: PKFPSCYJZUISCT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.47, ALogP 1.7, HBA 7, HBD 2, PSA 118.8, QED 0.71
Compound (SMILES): O=C(Nc1cc(Cl)c(O)c(Cl)c1)C1CCCO1
InChIKey: IQGOWYFXCFHXNR-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 276.12, ALogP 2.82, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(NC3CC3)ncc21
InChIKey: XWMPRLCWYGIFJR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.34, ALogP 2.96, HBA 4, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): Cc1ccccc1NC(=O)c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: PRNLZIMKGNPMMW-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 325.8, ALogP 4.39, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)n(C)c3cccc(C)c23)CC1
InChIKey: HEVVJHICERUQDY-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 415.49, ALogP 2.49, HBA 7, HBD 1, PSA 89.87, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc([S+]([O-])CC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: HOPVGZYLIFZCOP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 1.85, HBA 7, HBD 0, PSA 126.64, QED 0.3
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(C(=O)CCC3CCCC3)CC2)c1
InChIKey: PTLOTUSEOGPICX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.48, ALogP 3.02, HBA 3, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): NC(=NOC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIKey: BOBSAXUJEYKJIB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.26, ALogP 1.98, HBA 7, HBD 1, PSA 150.96, QED 0.29
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1
InChIKey: SYMBVDITAZDNCM-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 405.91, ALogP 2.74, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc(Cl)c2)no1
InChIKey: CKBMRUVXIVHHLM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.84, ALogP 5.17, HBA 6, HBD 1, PSA 96.78, QED 0.45
Compound (SMILES): O=C(O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3
InChIKey: BOSVEPCRGWZRFB-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 358.44, ALogP 3.11, HBA 6, HBD 1, PSA 72.19, QED 0.57
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(OCc3cc([N+](=O)[O-])ccc3OC)c(C)c2oc1=O
InChIKey: PTRWTMIFGLSIDS-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 455.46, ALogP 4.4, HBA 8, HBD 0, PSA 118.11, QED 0.2
Compound (SMILES): O=C(CNC(=O)c1ccco1)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: AXHUHBGVODSVPR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.28, ALogP 2.42, HBA 7, HBD 3, PSA 163.19, QED 0.36
Compound (SMILES): Cc1cccc(NC2=NC(=N)c3ccccc32)c1
InChIKey: WNFHAKAQKCZPMF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 235.29, ALogP 3.19, HBA 2, HBD 2, PSA 48.24, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1
InChIKey: FGZVZXHVLOQRLE-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 280.31, ALogP 1.38, HBA 5, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): CCOc1ccccc1NC(=O)COn1nnc2ccc(Cl)cc21
InChIKey: DQXDLAKLHQRPNT-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.77, ALogP 2.55, HBA 6, HBD 1, PSA 78.27, QED 0.74
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCC2CCCO2)cc1
InChIKey: PDENFFQEQSKPGU-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 374.46, ALogP 2.42, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): O=C(c1ccccc1)c1ccc(-c2ccc(O)cc2)cc1
InChIKey: IURCXIQRULDEEY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.32, ALogP 4.29, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2NCCc2ccccc2)n1
InChIKey: IHKPNUMZCJAYRJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.43, ALogP 4.09, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): O=C1/C(=C/Nc2cccc(O)c2)c2ccccc2C(=O)N1c1ccc2c(c1)OCO2
InChIKey: GSSZOHMKMACEQS-XDHOZWIPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.39, ALogP 3.76, HBA 6, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): Cc1nc(SCc2ccccc2F)c2oc3ccccc3c2n1
InChIKey: ZFMAQZLMCZPLRP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.38, ALogP 5.12, HBA 4, HBD 0, PSA 38.92, QED 0.39
Compound (SMILES): COC(=O)C(Cc1cnc(Cl)s1)(C(=O)OC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: QXQYFJRAQNHUBS-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 452.79, ALogP 3.55, HBA 8, HBD 0, PSA 108.63, QED 0.29
Compound (SMILES): CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: OCWBIMYFTWZWRY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 516.6, ALogP 3.37, HBA 7, HBD 0, PSA 96.19, QED 0.45
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N3C[C@H]4C[C@H]5C[C@@H](C4)C[C@H]3C5)no2)cc1C
InChIKey: PAXGPSLATCQISV-SEXKYXSUSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.49, ALogP 4.52, HBA 4, HBD 0, PSA 55.57, QED 0.78
Compound (SMILES): CCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC(C)C3)CC1
InChIKey: NWBQZFLOWPDTGP-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 346.5, ALogP 2.32, HBA 5, HBD 1, PSA 59.37, QED 0.91
Compound (SMILES): CCCCCCn1c(NCC)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MPDUJQDXXINYBS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85404 nM (pChEMBL 4.068999767303467)
Descriptors: MW 307.4, ALogP 1.45, HBA 7, HBD 1, PSA 73.85, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C)cc1OC
InChIKey: FQFIUOGUFLWGRQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.45, ALogP 2.64, HBA 5, HBD 2, PSA 93.73, QED 0.77
Compound (SMILES): CCCN1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIKey: PIPBPNUAAOGTCA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.4, ALogP 4.14, HBA 4, HBD 1, PSA 44.7, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2nc(O)c3c4c(sc3n2)CCCC4)CC1
InChIKey: XUSGGABQGHGUMP-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 512.58, ALogP 3.8, HBA 7, HBD 1, PSA 86.63, QED 0.57
Compound (SMILES): Nc1nnc(SCC(=O)OCC(=O)c2ccccc2Br)s1
InChIKey: UBEAALHLNQFUGS-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.27, ALogP 2.4, HBA 8, HBD 1, PSA 95.17, QED 0.46
Compound (SMILES): CCc1ccc(CC2S/C(=C(\C#N)C(C)=O)NC2=O)cc1
InChIKey: IEPIEQKNJGOACF-DTQAZKPQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.38, ALogP 2.35, HBA 4, HBD 1, PSA 69.96, QED 0.68
Compound (SMILES): Fc1ccc(C2CCCN2Cc2nc(Cc3ccccc3)no2)cc1
InChIKey: BTUBPIFSIVWYBB-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 337.4, ALogP 4.14, HBA 4, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccco3)nc2C)cs1
InChIKey: WSQONZCVQLEYMW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 430.94, ALogP 6.13, HBA 7, HBD 2, PSA 80.05, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ccnc(-c2cccnc2)n1
InChIKey: GTZVHFRMLFQDFR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 325.76, ALogP 3.84, HBA 4, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccccc2)nc1C
InChIKey: GUAPUFQMPXGYKR-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 404.48, ALogP 2.33, HBA 10, HBD 1, PSA 111.89, QED 0.47
Compound (SMILES): CC(c1ccccc1)N1CCn2c(nc3cc(NC(=O)c4cccs4)ccc32)C1
InChIKey: HXQGZRIPOTUXCY-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 402.52, ALogP 4.93, HBA 5, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=C(C1CCCCN1S(=O)(=O)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: VCDIMKJVPAAPAA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 503.67, ALogP 4.16, HBA 4, HBD 0, PSA 60.93, QED 0.51
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CCNC(=O)c3ccco3)cc12
InChIKey: WNBWFTMXHTVNPW-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 310.35, ALogP 3.12, HBA 4, HBD 2, PSA 75.36, QED 0.78
Compound (SMILES): Cc1csc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIKey: MZEHHDHNBJCWQO-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 397.55, ALogP 2.97, HBA 6, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): COC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: BJWZBKNPJQQSMF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 279.3, ALogP -0.54, HBA 9, HBD 0, PSA 98.48, QED 0.4
Compound (SMILES): Cc1cc(N)n(-c2nc3ccccc3s2)n1
InChIKey: MAVWAUNAOWRFBW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.3, ALogP 2.37, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): c1cncc(Nc2nc(-c3cccs3)cs2)c1
InChIKey: IQYQAXDKOUKTST-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.36, ALogP 4.01, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)N1CCc3ccccc3C1)C(=O)CO2
InChIKey: GRKILOFMKQACRW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.39, ALogP 2.31, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): O=C(NCC1CCCO1)C(c1cccs1)N(C(=O)c1ccc(CN2CCOCC2)o1)c1ccc(Cl)cc1
InChIKey: YEJBCUZSGCLNDR-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 544.07, ALogP 4.51, HBA 7, HBD 1, PSA 84.25, QED 0.43
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: QUQQVORGDXYUKQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.54, ALogP 3.74, HBA 4, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)C2CC(c3ccc(OC)c(OC)c3)=NO2)cc1OC
InChIKey: YZDJXSFRXSZRSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 31040 nM (pChEMBL 4.507999897003174)
Descriptors: MW 386.4, ALogP 2.85, HBA 7, HBD 1, PSA 87.61, QED 0.79
Compound (SMILES): CCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1
InChIKey: BBLUXZZGWWNAQT-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.56, ALogP 4.26, HBA 5, HBD 1, PSA 82.85, QED 0.54
Compound (SMILES): COC(=O)CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1
InChIKey: RXGAZOKCLSBARC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 373.43, ALogP 3.09, HBA 5, HBD 1, PSA 73.22, QED 0.82
Compound (SMILES): COc1ccc(N=C(S)NCCc2ccccc2OC)c(OC)c1
InChIKey: JTGMTOAHWAOHKW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.45, ALogP 3.46, HBA 4, HBD 2, PSA 52.08, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: MDFBNEMEBMQFDT-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 252.28, ALogP 2.58, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)c1
InChIKey: LZCZJZANLRYUIY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.38, ALogP 3.63, HBA 7, HBD 3, PSA 119, QED 0.46
Compound (SMILES): O=C(NCc1ccco1)C1CCCN(c2nnc(-n3cccc3)s2)C1
InChIKey: IGYLJUZPSFQQRO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.44, ALogP 2.45, HBA 7, HBD 1, PSA 76.19, QED 0.76
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2cccs2)n(-c2ccccc2)n1
InChIKey: KUMFCNCSLBWZKE-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 342.38, ALogP 3.33, HBA 7, HBD 0, PSA 70.42, QED 0.67
Compound (SMILES): CN1C(=O)/C(=C/c2cn(CC(=O)N3CCCCC3)c3ccccc23)c2ccccc21
InChIKey: RVTGQWNIFIKVSL-RCCKNPSSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.49, ALogP 4.17, HBA 3, HBD 0, PSA 45.55, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)CCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1
InChIKey: PHJBUIGDPUGHDG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.48, ALogP 2.89, HBA 7, HBD 2, PSA 94.58, QED 0.56
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1
InChIKey: SBHBGYLSQRUSCM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.53, ALogP 4.33, HBA 5, HBD 1, PSA 84.3, QED 0.47
Compound (SMILES): Fc1ccc(NCc2ccccc2F)cc1Cl
InChIKey: SMJDEMQXUJTDDK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 253.68, ALogP 4.23, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): Cl.O=C1CSC(c2ccccc2F)N1CCN1CCCCC1
InChIKey: OZAGABZGXRBQGF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.42, ALogP 2.89, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIKey: IVYFMXZYAAXQEV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.93, ALogP 3.95, HBA 5, HBD 2, PSA 73.91, QED 0.58
Compound (SMILES): Nc1cccn2c(-c3ccc(Cl)cc3)cnc12
InChIKey: ZJBJYIVBMSSSNZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 243.7, ALogP 3.24, HBA 3, HBD 1, PSA 43.32, QED 0.71
Compound (SMILES): CC(NS(=O)(=O)c1ccccc1Cl)C1CC2CCC1C2
InChIKey: PWLUYWICKNOGTH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.85, ALogP 3.44, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CCOC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
InChIKey: KAHZZPWOWPEUSJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.76, ALogP 1.25, HBA 8, HBD 0, PSA 91.9, QED 0.64
Compound (SMILES): CCOc1ccccc1CNCc1ccc(C(=O)O)cc1.Cl
InChIKey: GXKUSZYTHLAROE-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 285.34, ALogP 3.07, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): c1csc(Cc2nn3c(-c4ccncc4)nnc3s2)c1
InChIKey: SNWGXXRJYSNHPG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.38, ALogP 2.9, HBA 7, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): COc1ccc(CN=C(Nc2ccccc2)SC2CC(=O)N(C)C2=O)cc1
InChIKey: CLBLLAARXLHBNN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.47, ALogP 3.15, HBA 5, HBD 1, PSA 71, QED 0.49
Compound (SMILES): Cc1c(Cl)cccc1NC(S)=NCC(C)C
InChIKey: QRKCNHGAJDIEJM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.8, ALogP 4, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)COc2ccccc2)n(-c2ccccc2)n1
InChIKey: LUOCXXDTDABFKK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.35, ALogP 3.2, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: LOBSYQUGMYXJEW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.53, ALogP 4.81, HBA 6, HBD 1, PSA 92.78, QED 0.42
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccco1
InChIKey: BEJDLUZIVGIMNO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.26, ALogP 3.71, HBA 6, HBD 1, PSA 72.95, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)c1ccco1
InChIKey: SYUWFNHEYUYCHX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 201.22, ALogP 2.21, HBA 2, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(S(C)=NS(=O)(=O)c2cccc(Cl)c2)c2c1CCC=C2
InChIKey: UGBROXCTWIPBHZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 444, ALogP 4.72, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): Oc1c2cnnc-2nc(SCc2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIKey: MVACDBRYDGGNTK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.44, ALogP 3.54, HBA 8, HBD 1, PSA 82.29, QED 0.42
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCCSc1nnnn1-c1ccccc1
InChIKey: WCTXLENZAZPPFM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 453.53, ALogP 1.18, HBA 11, HBD 1, PSA 119.52, QED 0.33
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(SCC(=O)N3CCc4ccccc43)n21
InChIKey: DQFOPYSEAVPWQL-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.51, ALogP 3.92, HBA 5, HBD 0, PSA 51.02, QED 0.64
Compound (SMILES): N#CCC(N)=C(C#N)C#N
InChIKey: BNHGNFYPZNDLAF-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 132.13, ALogP 0.16, HBA 4, HBD 1, PSA 97.39, QED 0.51
Compound (SMILES): Cc1cc(C)c(C(=O)OCCNC(=O)c2cccnc2)cc1C
InChIKey: QVUXNEMFXJBSLK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.37, ALogP 2.59, HBA 4, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): COc1ccccc1CNc1nc(Cl)c(-c2ccc(OC)c(OC)c2)n(-c2ccccc2)c1=O
InChIKey: DDROQAGQXCXQDJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.95, ALogP 5.19, HBA 7, HBD 1, PSA 74.61, QED 0.38
Compound (SMILES): COc1ccc2nc3oc(C(=O)N4CCC5(CC4)OCCO5)cc3cc2c1
InChIKey: NLGGCTDIPIGPHR-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 368.39, ALogP 2.97, HBA 6, HBD 0, PSA 74.03, QED 0.69
Compound (SMILES): CC(=O)NC1C(OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: IDEBBPWXWFHKBU-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.45, ALogP 0.86, HBA 9, HBD 1, PSA 126.46, QED 0.47
Compound (SMILES): CCCN=C(S)Nc1ccccc1
InChIKey: HZPCVTKJHKWEDX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 194.3, ALogP 2.79, HBA 1, HBD 2, PSA 24.39, QED 0.43
Compound (SMILES): CC1=CC(C)(C)Nc2ccccc21.Cl
InChIKey: NZJJOLKDAUTQAL-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 173.26, ALogP 3.29, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): Cl.O=C(c1ccco1)N1CCN(C(c2ccccc2F)c2nnnn2CC2CCCO2)CC1
InChIKey: ZOVCDNMIDWIJCY-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 440.48, ALogP 2.13, HBA 8, HBD 0, PSA 89.52, QED 0.58
Compound (SMILES): O=C1CSC(c2ccccn2)N1c1cccc(Cl)c1
InChIKey: XBARGMZJUZLYLI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.78, ALogP 3.51, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)n2c3ccccc3c3ccccc32)cc1
InChIKey: AWZNVFKAFFHLEY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.35, ALogP 4.79, HBA 2, HBD 0, PSA 22, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1OC
InChIKey: JHDMAISBSOEDPB-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54710 nM (pChEMBL 4.26200008392334)
Descriptors: MW 501.61, ALogP 3.04, HBA 6, HBD 1, PSA 105.25, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)NNC(=O)COc3ccccc3)cc12
InChIKey: AEPOHJYRCYPODV-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 406.47, ALogP 3.24, HBA 6, HBD 2, PSA 85.25, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CCSc2nc(C)cc(C)n2)cc1
InChIKey: HOMBPURWMPTTKJ-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.42, ALogP 3.52, HBA 4, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): COC(=O)c1ccc(-c2ccc(CNCC(O)c3ccccc3)o2)cc1.Cl
InChIKey: VPHXYEAPLQLQRZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.4, ALogP 3.56, HBA 5, HBD 2, PSA 71.7, QED 0.64
Compound (SMILES): O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIKey: ITNHXBIEOHMRCY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 429.72, ALogP 5.89, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): O=C(CN1CCCCC1)NN(Cc1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: JSQVFLHWFOMPLL-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.44, ALogP 3.21, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC(c1ccccc1)C1CC(=O)N(C2CCCCC2)C1=O
InChIKey: WABOADGVHLNZBW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.39, ALogP 3.5, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): COc1cc(OC)cc(C(=O)NN=C(S)Nc2ccccc2OC)c1
InChIKey: HWQVTJLFWUPYMS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.42, ALogP 2.76, HBA 5, HBD 3, PSA 81.18, QED 0.32
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSc3nncn3C)n2)cc1
InChIKey: MCSWDMPGSLFIKN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.41, ALogP 1.93, HBA 9, HBD 2, PSA 107.43, QED 0.68
Compound (SMILES): Cc1ccc(NNC(=O)C(O)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: AHWLNYUKCUYVBM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.4, ALogP 5.41, HBA 3, HBD 3, PSA 61.36, QED 0.35