lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIKey: QQGMIWQZPMKFNW-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 414.51, ALogP 4.67, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): Cc1ccc(C)c(OCCCN2CCCC2)c1.O=C(O)C(=O)O
InChIKey: NTBVOLUCMGDZNK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 233.35, ALogP 3.17, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CC1CCN(C(=O)CSc2nncn2C)CC1
InChIKey: HKWNWSIWCAORCB-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 254.36, ALogP 1.17, HBA 5, HBD 0, PSA 51.02, QED 0.76
Compound (SMILES): CC(=O)Nc1cnc(NC(=O)c2cccc(F)c2)cc1C
InChIKey: LWULNDYIOUAVLV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.29, ALogP 2.74, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): C(=C/c1nc(N2CCCCCC2)c2ccccc2n1)\c1ccccc1
InChIKey: HUFJNHJDTBXYIW-CCEZHUSRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.45, ALogP 5.18, HBA 3, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2CC(C)C)o1
InChIKey: SENSWESYERGKEI-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 372.45, ALogP 3.72, HBA 7, HBD 0, PSA 74.33, QED 0.37
Compound (SMILES): CCCC(c1nnnn1Cc1ccco1)N1CCN(C2CCCC2)CC1
InChIKey: HVCCLLURAGVUAK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.49, ALogP 2.72, HBA 7, HBD 0, PSA 63.22, QED 0.76
Compound (SMILES): CC(C)N=C(S)Nc1cccc2cnccc12
InChIKey: LOHFFGQIGJKDFX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 245.35, ALogP 3.34, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): Cc1ccc(SCCC(=O)OCn2nnc3ccccc3c2=O)cc1
InChIKey: FONFMXOYNZNIEW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.42, ALogP 2.78, HBA 7, HBD 0, PSA 74.08, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)CC1
InChIKey: OQHUHJWGBJNPIE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.62, ALogP 3.03, HBA 8, HBD 0, PSA 76.9, QED 0.37
Compound (SMILES): Cc1ccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)C(=O)O2)cc1
InChIKey: ZFVOTUARAQTNBB-JCMHNJIXSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.49, ALogP 4.42, HBA 6, HBD 0, PSA 82.03, QED 0.34
Compound (SMILES): COc1cccc(C(=O)SC2=NCCS2)c1
InChIKey: HOOLCCAUAXCYCX-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 253.35, ALogP 2.67, HBA 5, HBD 0, PSA 38.66, QED 0.81
Compound (SMILES): Cc1cccc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)c1
InChIKey: OSSMYPCKJASJKJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.26, ALogP 3.35, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: NIRNSQIPBBTHOA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 283.72, ALogP 1.95, HBA 4, HBD 1, PSA 89.47, QED 0.68
Compound (SMILES): Oc1nc(SCCOc2ccccc2)nc2ccccc12
InChIKey: IXGWSUXVILNCAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 298.37, ALogP 3.51, HBA 5, HBD 1, PSA 55.24, QED 0.44
Compound (SMILES): CC[N+](C)(CC)CC(=O)OCC1C(C)C=C(C)CC1C.[I-]
InChIKey: DHGCPCIKYQTHHX-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 282.45, ALogP 3.25, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): Cc1noc(C)c1COC(=O)Cc1ccc(Cl)cc1
InChIKey: XCLSPNCGCOYKEW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.72, ALogP 3.23, HBA 4, HBD 0, PSA 52.33, QED 0.81
Compound (SMILES): COc1ccc2c(c1)sc(N)[n+]2Cc1cccc2cccnc12.[Br-]
InChIKey: WEVNGTVNNVVTSN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.41, ALogP 3.38, HBA 4, HBD 1, PSA 52.02, QED 0.59
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1
InChIKey: KQFQDPQDZXEMJO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.46, ALogP 3.95, HBA 5, HBD 0, PSA 36.67, QED 0.53
Compound (SMILES): COc1ccc(/C=C/c2ccc3c(Br)ccc(O)c3n2)cc1
InChIKey: LKRMLNROZZWFOM-GORDUTHDSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.22, ALogP 4.88, HBA 3, HBD 1, PSA 42.35, QED 0.73
Compound (SMILES): C=CCn1c(SCC(N)=O)nc2scc(-c3ccc(C)o3)c2c1=O
InChIKey: VKOPAGOCGKPVBY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 2.79, HBA 7, HBD 1, PSA 91.12, QED 0.41
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C(C)(C)N1
InChIKey: HGYQEHGREKXUMA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 518.71, ALogP 3.82, HBA 6, HBD 3, PSA 121.6, QED 0.56
Compound (SMILES): CC(=O)NC1C(=O)N(Cc2ccccc2)c2ccc(Br)cc21
InChIKey: YOZQYFCUIPRFIO-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 359.22, ALogP 3.17, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Cc1ccc(C)c(Oc2nnnn2-c2ccccc2)c1
InChIKey: CPMQMVOMUYUGTG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.3, ALogP 3.07, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCCCC1
InChIKey: CIIRWQCSSFLTFH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 315.44, ALogP 3.19, HBA 4, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCCC1
InChIKey: WHFHUMNXSKTAOI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 287.38, ALogP 3.14, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): COCCNS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NCCOC)ccc12
InChIKey: FQJUJJRSXKYOCP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.53, ALogP 0.8, HBA 8, HBD 2, PSA 141.01, QED 0.25
Compound (SMILES): O=C(/C=C/Nc1ccccc1OC(F)(F)F)C(F)(F)F
InChIKey: QBSIIZGXKKBGRB-AATRIKPKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.17, ALogP 3.64, HBA 3, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccn1
InChIKey: ZKFWXUMLUJQELU-QINSGFPZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.39, ALogP 4.46, HBA 5, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: VZGSUYWNKVKWOY-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 421.49, ALogP 2.08, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: XKBZESWEBYPURN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.44, ALogP 3.78, HBA 8, HBD 1, PSA 109.12, QED 0.56
Compound (SMILES): Br.CCOC(=O)c1c(CSC(=N)N)n(-c2ccc(Br)cc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: GZXVFNNSIHDUDB-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 569.28, ALogP 5.38, HBA 7, HBD 2, PSA 107.4, QED 0.18
Compound (SMILES): COc1ccc(OC)c(C2=Nn3c(nnc3-c3ccco3)SC2)c1
InChIKey: YOUIANIKSSJOEY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.38, ALogP 2.91, HBA 8, HBD 0, PSA 74.67, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccccn2)CC1
InChIKey: QZHNYGXJQPMAEA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.43, ALogP 3.71, HBA 3, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): COc1ccc(C2CC(=O)c3sc(NC(C)=O)nc3C2)cc1
InChIKey: HTNFNYKRUKYNPO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.38, ALogP 3.02, HBA 5, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): COC(=O)c1ccc(C2NC(=O)NC(C)=C2C(=O)N(C)C)cc1
InChIKey: ANBMNLDQDCHAOU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.35, ALogP 1.19, HBA 4, HBD 2, PSA 87.74, QED 0.82
Compound (SMILES): COc1cccc(NC(=O)c2cc(-c3cccnc3)nc3c(Cl)cccc23)c1
InChIKey: LYKLHMXUKPRJOA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.84, ALogP 5.21, HBA 4, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1Br)c1cc(=O)c2ccccc2o1
InChIKey: GOPKWNUHDIIMPF-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 344.16, ALogP 3.81, HBA 3, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): COc1cc(OC)c(C2C3=C(O)CCCC3=Nc3nc4ccccc4n32)cc1OC
InChIKey: JOPSMJSTROOUEO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.45, ALogP 4.73, HBA 7, HBD 1, PSA 78.1, QED 0.68
Compound (SMILES): COc1cc(C(=O)OC2CCCCC2=O)cc(OC)c1C
InChIKey: AVNKRWCCAXOMTG-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 292.33, ALogP 2.68, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): CCOc1ccc(NC(S)=NCc2ccc3c(c2)OCO3)cc1
InChIKey: NNOCSHHVOSQQFI-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 330.41, ALogP 3.71, HBA 4, HBD 2, PSA 52.08, QED 0.5
Compound (SMILES): CC(C)NC(=O)CSc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C
InChIKey: QPTYHULUPUNBAL-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 390.55, ALogP 3.3, HBA 5, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): Cc1ccc2nc(Cl)c(CN(C(=O)c3cnccn3)C3CCCCC3)cc2c1
InChIKey: SDZQBKRKUCPMBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.91, ALogP 4.96, HBA 4, HBD 0, PSA 58.98, QED 0.59
Compound (SMILES): O=C1C(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccccc21
InChIKey: VTCUAJNKKBKMFZ-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 282.25, ALogP 2.32, HBA 4, HBD 0, PSA 80.52, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1OC
InChIKey: HGZCQJXDJZXNIU-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 403.44, ALogP 3.3, HBA 7, HBD 1, PSA 90.64, QED 0.53
Compound (SMILES): CSc1ccc(Cl)c(C(=O)Nc2ccc(C)cn2)c1
InChIKey: PCDQCWAMOSJAHJ-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 292.79, ALogP 4.02, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1
InChIKey: QAKDRADLKGEDJG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.34, ALogP 1.66, HBA 7, HBD 1, PSA 86.47, QED 0.69
Compound (SMILES): COc1cc(CN2CCCCCC2)cc(Br)c1O
InChIKey: QJNPZXOWTYLYSZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.22, ALogP 3.54, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
InChIKey: XUBYUMCLTCTDQI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.53, ALogP 3.4, HBA 7, HBD 1, PSA 105.4, QED 0.58
Compound (SMILES): CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23)CO1
InChIKey: BBDUPHZCNIOKDQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.91, ALogP 3.39, HBA 7, HBD 1, PSA 86.11, QED 0.7
Compound (SMILES): COc1ccccc1C(c1nnnn1CC1CCCO1)N1CCN(c2ccccc2)CC1
InChIKey: DIXMDGZTLPNOCY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.54, ALogP 2.77, HBA 8, HBD 0, PSA 68.54, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1OC
InChIKey: ULCBNBSCTBMEBL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 513.57, ALogP 5.02, HBA 7, HBD 2, PSA 106.62, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)OCc2cccs2)cc1
InChIKey: LAMZPKZHSUXRJR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 247.32, ALogP 3.81, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Clc1ccc(Cc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: UDRANKHJMVADNF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.8, ALogP 3.49, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): CCCc1cc(O)nc(SCc2cccnc2)n1
InChIKey: IOHJYEMFLOFZFE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.35, ALogP 2.82, HBA 5, HBD 1, PSA 58.9, QED 0.66
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1cccnc1)c1ccccc1
InChIKey: CHTPQLQHJNWQJS-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 423.47, ALogP 4.38, HBA 4, HBD 2, PSA 86.29, QED 0.45
Compound (SMILES): Cn1c2ccccc2c(=O)n2c(=O)c3ccccc3cc12
InChIKey: YORDSWSHXGPFLC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.3, ALogP 2.3, HBA 4, HBD 0, PSA 43.48, QED 0.46
Compound (SMILES): O=C(CSCC(=O)N1CCOCC1)Nc1nc(-c2ccccc2)cs1
InChIKey: XHACOHDGWNEFGV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.49, ALogP 2.34, HBA 6, HBD 1, PSA 71.53, QED 0.84
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(Cc3ccc(C)cc3)C(C)=C2C(=O)OC)ccc1O
InChIKey: YFNHBEVOMUJLGS-UNOMPAQXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.47, ALogP 3.97, HBA 5, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): O=C(NCC1CCCO1)NC1CCCCC1
InChIKey: RYUZWZOTJULRNS-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 226.32, ALogP 1.8, HBA 2, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1cccc2ccccc12
InChIKey: VAHHPUCGCCHCMO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.36, ALogP 3.1, HBA 6, HBD 1, PSA 107.13, QED 0.44
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccccc2)nc1-c1ccccc1
InChIKey: VNGPFKQOTPZXFR-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 362.41, ALogP 3.45, HBA 6, HBD 2, PSA 98.9, QED 0.53
Compound (SMILES): COc1cccc(CNc2ccc(F)c([N+](=O)[O-])c2)c1O
InChIKey: ZGPKQJAKEQZFLZ-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 292.27, ALogP 3.06, HBA 5, HBD 2, PSA 84.63, QED 0.65
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)cc1OC
InChIKey: LCTKMKLTGQCUHL-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 371.44, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): N#Cc1cc(Oc2cccnc2)c(Oc2cccnc2)cc1C#N
InChIKey: OGVJGKXQSAQKMW-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 314.3, ALogP 3.8, HBA 6, HBD 0, PSA 91.82, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccccc1
InChIKey: ARFHVPIUSIFBRQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 237.3, ALogP 3.43, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1occc1C(=O)N1N=C(C2CC2)CC1(O)C(F)(F)F
InChIKey: SQLLDJRHHYJLEY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.25, ALogP 2.45, HBA 4, HBD 1, PSA 66.04, QED 0.91
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: RAHBQBFGEFXJNL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.29, ALogP 3.45, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCCSc1nnc(NC(=O)Nc2ccc(C)cc2)s1
InChIKey: YPAPUGULHMGCLV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.43, ALogP 3.99, HBA 5, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccco1
InChIKey: YJPPZSPGXZPSLO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.38, ALogP 3.81, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccccc2)n1
InChIKey: OMMHATGUSWIGGO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 348.41, ALogP 3.01, HBA 5, HBD 0, PSA 62.47, QED 0.73
Compound (SMILES): Cn1c(-c2ccco2)nc2cc3ccccc3cc21
InChIKey: JBKWIIRGZGWOGD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 248.29, ALogP 3.99, HBA 3, HBD 0, PSA 30.96, QED 0.51
Compound (SMILES): CCOC(=O)C(=O)CC(=O)c1ccc2c(c1)OCCO2
InChIKey: HCQWFDIMRDCCPS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 278.26, ALogP 1.16, HBA 6, HBD 0, PSA 78.9, QED 0.35
Compound (SMILES): Cc1ccc(N/C(SCc2ccccc2C)=C(/C#N)C(=O)NCc2ccco2)cc1C
InChIKey: UFNRLKLKXWVGBU-WJTDDFOZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.56, ALogP 5.6, HBA 5, HBD 2, PSA 78.06, QED 0.36
Compound (SMILES): COc1ccc(/C=C/C(=O)NNc2cc(=O)n(C)c(=O)n2C)cc1OC
InChIKey: OJIGEZWVEYPXQF-SOFGYWHQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 0.26, HBA 8, HBD 2, PSA 103.59, QED 0.57
Compound (SMILES): O=C1CN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)c2ccccc2N1
InChIKey: LKJQMIWTKPNIIA-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 490.97, ALogP 4.18, HBA 6, HBD 1, PSA 84.3, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4c(c3)nc(S)n3c5ccccc5nc43)CC2)cc1
InChIKey: MHNCNEAYEIKRDF-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 469.57, ALogP 4.3, HBA 7, HBD 1, PSA 62.97, QED 0.32
Compound (SMILES): CCCCOc1ccc(CN2CCCCC2)cc1
InChIKey: IROCMWDUEJFAFI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.38, ALogP 3.85, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C)c(Cl)c3)c2)CC1
InChIKey: ZXINYZPLAYFISD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 483.95, ALogP 3.5, HBA 5, HBD 1, PSA 96.02, QED 0.7
Compound (SMILES): N=C1/C(=C/c2ccc(O)c(O)c2)C(=O)N=C2SC=C(c3ccccc3)N12
InChIKey: BOMRBRJPSOMQBF-FWAMYBDSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.4, ALogP 3.4, HBA 5, HBD 3, PSA 96.98, QED 0.56
Compound (SMILES): O=C(CCl)NCCCCCCCCCNC(=O)CCl
InChIKey: SFEJUGKRMOOXTK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.25, ALogP 2.43, HBA 2, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): CCN(CC)C(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
InChIKey: VYIWANOSOOBZRG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.49, ALogP 3.1, HBA 7, HBD 1, PSA 106.8, QED 0.78
Compound (SMILES): O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccccc1Cl
InChIKey: XUUFIOHTEHAJQL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.56, ALogP 3.02, HBA 5, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc(Br)o2)n1
InChIKey: PFDZYDDTOQUDIQ-GQCTYLIASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.24, ALogP 3.26, HBA 6, HBD 1, PSA 81.43, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: WKXIDLGUGVAHTO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 374.4, ALogP 0.85, HBA 7, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: RVULDOSZJYLBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.43, ALogP 3.89, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccccn2)ccc1O
InChIKey: BFRLSTIOAWXRDZ-XYOKQWHBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.3, ALogP 2.34, HBA 5, HBD 2, PSA 95.24, QED 0.67
Compound (SMILES): O=C1/C(=C/c2cccs2)CCc2ccccc21
InChIKey: YQJIGFWRZFDEDU-ZRDIBKRKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.33, ALogP 3.96, HBA 2, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): Cc1cc(Oc2ccc(N)cn2)ccc1Cl
InChIKey: WLGFEUQNIQLGGZ-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 234.69, ALogP 3.42, HBA 3, HBD 1, PSA 48.14, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)Cc1cccs1
InChIKey: JJGPULKFZXUKJH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432.52, ALogP 3.75, HBA 6, HBD 2, PSA 93.73, QED 0.57