lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(NCCN2CCOCC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1
InChIKey: IGNFQXCZEPZHMJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.48, ALogP 0.36, HBA 6, HBD 1, PSA 82.19, QED 0.67
Compound (SMILES): COc1ccccc1-c1ccc2nnc(SC)n2n1
InChIKey: VTFQPZAPYGCTBO-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 272.33, ALogP 2.52, HBA 6, HBD 0, PSA 52.31, QED 0.69
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOc1ccc(F)cc1
InChIKey: VVNAGOXDBCDUPI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.27, ALogP 2.5, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(F)cc1F)C1Cc2c(ccc3ccccc23)O1
InChIKey: DCVHYNSHLQSRSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.39, ALogP 2.43, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc(CO)c(C(=O)NC3CCN(C(=O)OCC)CC3)c2)CC1
InChIKey: XFYPYKFURUZOME-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 504.58, ALogP 1.88, HBA 7, HBD 3, PSA 137.51, QED 0.52
Compound (SMILES): COC(=O)c1ccccc1Oc1nc(Cl)cc(OC)n1
InChIKey: NYSCVZLUUXMDGL-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 294.69, ALogP 2.72, HBA 6, HBD 0, PSA 70.54, QED 0.64
Compound (SMILES): CC(C)(C)c1nc(NCCO)c2nnn(Cc3ccccc3)c2n1
InChIKey: QPCGTFKJCJFJFM-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 326.4, ALogP 1.97, HBA 7, HBD 2, PSA 88.75, QED 0.75
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)OCc1ccccc1
InChIKey: ZEIZHTBOTDUSJX-MBYSJIBESA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 440.52, ALogP 2.36, HBA 6, HBD 1, PSA 84.94, QED 0.53
Compound (SMILES): COc1ccc(C2SCCN2S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIKey: ZLJBJOPJFWZHQN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.47, ALogP 3.28, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CCn1cc(C(=O)NCc2cccs2)c(=O)c2ccc(C)nc21
InChIKey: TVOFAQAGKLDWIX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.41, ALogP 2.72, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2CCC(C(=O)O)CC2)cc1
InChIKey: PKHCQZVVYAPDCE-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 297.38, ALogP 1.92, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): COCCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: BXNPXPQTPRFYFD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 392.48, ALogP 2.29, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1OC
InChIKey: MZTMDQAFMPJJBY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.36, ALogP 2.82, HBA 7, HBD 1, PSA 89.54, QED 0.87
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)c1ccc[nH]1
InChIKey: WQOLCHGBVKXJHZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.28, ALogP 1.85, HBA 5, HBD 1, PSA 81.28, QED 0.64
Compound (SMILES): Nc1c(-c2ccccc2)c(CN2CCOCC2)nn1-c1ccc(C(=O)O)cc1.O=S(=O)(O)O
InChIKey: WQFRSAXZAAVIEK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.43, ALogP 2.65, HBA 6, HBD 2, PSA 93.61, QED 0.71
Compound (SMILES): O=P(c1ccccc1)(c1nc2ccccc2s1)N1CCOCC1
InChIKey: TUTWZUUKVRUGBB-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.38, ALogP 2.86, HBA 4, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2nn(-c3ccccc3)nc2C)cc1
InChIKey: XQSPWVRPKGJIDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.42, ALogP 3.17, HBA 7, HBD 1, PSA 95.07, QED 0.54
Compound (SMILES): Cc1ccc(N(O)C(=O)OCCNC(=O)Nc2ccccc2)cc1
InChIKey: JYGBNJQQPJBYHN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.36, ALogP 3.15, HBA 4, HBD 3, PSA 90.9, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2c(C)ccc3nsnc23)cc1
InChIKey: VFCPXLMCJBBWBV-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 342.45, ALogP 3.43, HBA 5, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): CCCOC1CCCN(C(=O)c2cc(COc3c(F)cccc3F)on2)C1
InChIKey: HTQWHYCQBTULKH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.39, ALogP 3.56, HBA 5, HBD 0, PSA 64.8, QED 0.73
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2)CC1
InChIKey: WEJSOKCPQSQPNG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.47, ALogP 1.52, HBA 6, HBD 1, PSA 105.25, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1ccncc1
InChIKey: KXHXSTRTSCJBGQ-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 424.48, ALogP 4.17, HBA 7, HBD 1, PSA 94.59, QED 0.57
Compound (SMILES): Cc1cc(C)nc(Nc2ccccc2Cl)n1.Cl
InChIKey: RUNXOMWVXGJWPS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.7, ALogP 3.49, HBA 3, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): Cc1ccnc(NCc2ccc(Cl)cc2)c1
InChIKey: NQBXTWUDCJPOEJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 232.71, ALogP 3.66, HBA 2, HBD 1, PSA 24.92, QED 0.87
Compound (SMILES): [O-][n+]1onc2c1CCc1[nH]c(-c3ccccc3)nc1-2
InChIKey: GQEXWUMJTPTTQG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 254.25, ALogP 1.46, HBA 4, HBD 1, PSA 81.65, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(Nc2c([N+](=O)[O-])cc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIKey: IKCPBWNVYQCLDJ-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 394.37, ALogP 2.61, HBA 8, HBD 2, PSA 161.55, QED 0.56
Compound (SMILES): C=CCn1c(SCCC)nc2sc3c(c2c1=O)CCc1ccccc1-3
InChIKey: KEVYJDLJLCDSKR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.53, ALogP 4.91, HBA 5, HBD 0, PSA 34.89, QED 0.36
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)c1c(-c2ccccc2)cc2ccccn12
InChIKey: JHLOJAPUTPOUTJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 524, ALogP 4.1, HBA 6, HBD 1, PSA 97.19, QED 0.3
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl
InChIKey: ISHSFQZLSUVGOH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.5, ALogP 4.54, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIKey: WHQXAJGMQXNDKE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 456.54, ALogP 5.24, HBA 6, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): CCN(CC)CCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChIKey: NDOAMXXTBWAWPD-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 358.44, ALogP 0.92, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): Cc1ccc(C)c(CNC(=O)Nc2ccccc2)c1
InChIKey: AFZLWJDRFLEHKN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 254.33, ALogP 3.63, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: BLUVXLDLVFLBOU-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 360.48, ALogP 2.72, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCN(CCO)CC3)c2c1C#N
InChIKey: FDVXQGRVLSTUHT-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 409.49, ALogP 0.41, HBA 8, HBD 2, PSA 97.14, QED 0.61
Compound (SMILES): Cn1c(SCCN2CCCCC2)nnc1-c1ccccc1Br.O=C(O)C(=O)O
InChIKey: DFGQLZQXXGSRMK-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 381.34, ALogP 3.82, HBA 5, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: ZINBTJIEEGTFGN-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 431.26, ALogP 6.08, HBA 4, HBD 2, PSA 76.66, QED 0.5
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cccs1)c1ccc(Br)o1
InChIKey: NLKORLKZQPZEEI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.24, ALogP 2.05, HBA 5, HBD 3, PSA 83.37, QED 0.55
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc2ccccc2n1
InChIKey: YISDNTODXZLCSF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.34, ALogP 3.81, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CC1CCCN(C(=O)CNS(=O)(=O)c2cccs2)C1
InChIKey: QOWZBODBHHKAJX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.42, ALogP 1.28, HBA 4, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Cc1cc(C)nc(SCc2cn3cc(Cl)ccc3n2)n1
InChIKey: YWYACOSMRWGSEW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.81, ALogP 3.69, HBA 5, HBD 0, PSA 43.08, QED 0.55
Compound (SMILES): CCCc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c(C)c(C)sc2n1
InChIKey: POOANIVPIJCJCG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 465.04, ALogP 4.42, HBA 6, HBD 0, PSA 66.4, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N=C2SCCCS2)cc1
InChIKey: TVCHQPJOVXSMIU-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 287.43, ALogP 2.91, HBA 4, HBD 0, PSA 46.5, QED 0.84
Compound (SMILES): CCOC(=O)CCCNC(=O)COC(=O)c1cc2ccccc2cc1O
InChIKey: RPHJUFZJLLXECE-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 359.38, ALogP 2.16, HBA 6, HBD 2, PSA 101.93, QED 0.55
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3cccc(C)c3)C(=N)N2O1
InChIKey: SBCOKZCNGMNETN-FNUYTPMSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.42, ALogP 3.33, HBA 5, HBD 1, PSA 79.91, QED 0.81
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: RXXBTCDCMJHCEP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.77, ALogP 4.08, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CCc1ccc2c(c1)cc(CN(Cc1ccco1)C(C)=O)c1nnnn12
InChIKey: RKZKWFHSVMUXCD-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 349.39, ALogP 2.98, HBA 6, HBD 0, PSA 76.53, QED 0.55
Compound (SMILES): c1ccc(CSc2ccc(-c3cccs3)nn2)nc1
InChIKey: ADSWBDMPJGGTCU-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 285.4, ALogP 3.89, HBA 5, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): C=CCNC(=O)C1CC=CCC1C(=O)O
InChIKey: WOVNLQWKGISOPF-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 209.24, ALogP 0.96, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): CCOC(=O)CSc1nc(O)c2ccsc2n1
InChIKey: CEAQIKVMJBNSAI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 270.33, ALogP 2.05, HBA 7, HBD 1, PSA 72.31, QED 0.52
Compound (SMILES): COc1cc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)ccc1O
InChIKey: RHCOXNFZNVLUAW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.33, ALogP -0.21, HBA 9, HBD 2, PSA 142.62, QED 0.56
Compound (SMILES): CCOC(=O)CSCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC
InChIKey: OXNFLBPOLNQSIT-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 408.43, ALogP 1.12, HBA 8, HBD 2, PSA 120.03, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Nc2nc3nc(-c4ccccc4)cc(O)n3n2)cc1
InChIKey: LJRAKRRRSVKVAZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.36, ALogP 2.76, HBA 7, HBD 2, PSA 101.64, QED 0.58
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2ccccc2)C2=C(O)c3ccccc3C2=N1
InChIKey: OJIZETYPMBEBQK-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 318.33, ALogP 4.06, HBA 4, HBD 1, PSA 75.73, QED 0.67
Compound (SMILES): CSc1ncccc1C(=O)OCc1ccc(Br)cc1
InChIKey: KPAWWESBSDVVJZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.23, ALogP 3.92, HBA 4, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(O)n2c1nc1ccccc12
InChIKey: NSMPADIWUYJQKF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 277.2, ALogP 3.08, HBA 4, HBD 1, PSA 61.32, QED 0.69
Compound (SMILES): O=C(Nc1nnc(SCc2cccnc2)s1)C1CC(=O)N(c2ccccc2)C1
InChIKey: STZRCXFNYQQQDD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.51, ALogP 3.22, HBA 7, HBD 1, PSA 88.08, QED 0.49
Compound (SMILES): Nc1c(-c2ccccc2)c(CN2CCOCC2)nn1-c1cccc([N+](=O)[O-])c1
InChIKey: HAAYZZABZAEEKV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.42, ALogP 2.86, HBA 7, HBD 1, PSA 99.45, QED 0.54
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21
InChIKey: NTPODSSFPVPZGV-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 442.54, ALogP 1.5, HBA 6, HBD 0, PSA 90.89, QED 0.7
Compound (SMILES): Cc1c(OC(C(=O)O)c2ccccc2)ccc2c1oc(=O)c1ccccc12
InChIKey: NFQYAASIUHLEDX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.37, ALogP 4.46, HBA 4, HBD 1, PSA 76.74, QED 0.43
Compound (SMILES): CC(=O)n1cc([C@H]2C=C(C(=O)Nc3ccccc3)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIKey: GBDNDLPRUVYQTN-MUAVYFROSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 496.56, ALogP 5.36, HBA 6, HBD 2, PSA 89.79, QED 0.36
Compound (SMILES): CCOC(Cn1c(SCc2cc(C(C)=O)ccc2OC)nc2ccccc2c1=O)OCC
InChIKey: WVOAWYDJSSYSTD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.56, ALogP 4.3, HBA 8, HBD 0, PSA 79.65, QED 0.18
Compound (SMILES): CCCCN1C(=O)C2NN=C(C(=O)OC)C2C1=O
InChIKey: DFPKZZMEOGDHDQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.26, ALogP -0.73, HBA 6, HBD 1, PSA 88.07, QED 0.53
Compound (SMILES): COc1ccc(N(CN2C(=O)C3C4C=CC(C4)C3C2=O)C(=O)c2ccco2)cc1
InChIKey: RCPCFGLABKSTLI-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 392.41, ALogP 2.7, HBA 5, HBD 0, PSA 80.06, QED 0.58
Compound (SMILES): CCCC(=O)Oc1ccccc1C1SCc2cc(C)c(C)cc2CS1
InChIKey: SQIXSYZNVPJZBY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.56, ALogP 6.19, HBA 4, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccc(F)cc3)c2C(=O)O)cc1
InChIKey: ZPOMRVLYWGBIKB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.39, ALogP 4.81, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)NC(C)C)cc2)n1
InChIKey: PHBAVNSDHPUMDY-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 257.34, ALogP 2.63, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(O)cc1C(=O)O
InChIKey: KJWKQNGEGLQOLK-QPEQYQDCSA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 404.43, ALogP 2.83, HBA 7, HBD 3, PSA 124.01, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C=C(CN1CCC(CO)(CCc3ccccc3)CC1)CO2
InChIKey: FWOGYIQHCVEICD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.53, ALogP 4.18, HBA 4, HBD 1, PSA 41.93, QED 0.77
Compound (SMILES): Sc1nc(SCc2ccccc2)nc2ccccc12
InChIKey: NYMMQWCIFQJDNY-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 284.41, ALogP 4.21, HBA 4, HBD 1, PSA 25.78, QED 0.34
Compound (SMILES): COc1cccc(/C=C/c2nc(C#N)c(NCC(C)C)o2)c1
InChIKey: ODTXBYCYUFDWFS-BQYQJAHWSA-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 297.36, ALogP 3.79, HBA 5, HBD 1, PSA 71.08, QED 0.88
Compound (SMILES): CCOc1ccc(-c2nc(N)ncc2-c2ccc(Cl)cc2)c(O)c1
InChIKey: STRUXRRMGXYREQ-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 341.8, ALogP 4.15, HBA 5, HBD 2, PSA 81.26, QED 0.74
Compound (SMILES): Cc1cc(=O)n2c3c(cccc13)CCC2
InChIKey: INLMMGKPTMPKDG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 199.25, ALogP 2.26, HBA 2, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CCCCn1nnc(NC(=O)COc2ccc(Cl)c(C)c2)n1
InChIKey: NKQCNPKMTDFGGZ-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 323.78, ALogP 2.45, HBA 6, HBD 1, PSA 81.93, QED 0.85
Compound (SMILES): CN(CCc1ccccc1)C1CCCN(S(=O)(=O)CC(F)(F)F)C1
InChIKey: JFTFVUCMFSVJDT-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 364.43, ALogP 2.52, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=C(c1ccc(Br)s1)N1CCN(c2ncccn2)CC1
InChIKey: BAMGPTSCGUBYMQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.25, ALogP 2.26, HBA 5, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): S=C(NCCc1ccccc1)NC1CCCCCC1
InChIKey: ZDJIVOYTTMIHIB-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 276.45, ALogP 3.42, HBA 1, HBD 2, PSA 24.06, QED 0.65
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(O)CCCC2=N1
InChIKey: KUEHNLZVHCUTAI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.49, ALogP 4.56, HBA 6, HBD 1, PSA 82.68, QED 0.75
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1
InChIKey: DLLKDLFPBARGCC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.54, ALogP 5.58, HBA 7, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): Cc1cc(C)c(C)c(OCC(=O)N2CCCCCC2)c1
InChIKey: JRLPPMZXANASFN-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 275.39, ALogP 3.39, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=C(CCn1cnnn1)Nc1cccc(F)c1
InChIKey: RPAMRKFXDZKLKU-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 235.22, ALogP 0.84, HBA 5, HBD 1, PSA 72.7, QED 0.85
Compound (SMILES): Cc1ccc(C(O)CSc2nnc(-c3ccc4ccccc4c3)n2C)cc1
InChIKey: PSDFODMXUXXZBQ-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 375.5, ALogP 4.77, HBA 5, HBD 1, PSA 50.94, QED 0.51
Compound (SMILES): NC(=O)c1ccc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: ATYPNXKKGISIQC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.86, ALogP 2.2, HBA 4, HBD 2, PSA 78.67, QED 0.84
Compound (SMILES): Cc1ccc(SCc2n[nH]c3c2C2(C(=O)Nc4ccc([N+](=O)[O-])cc42)C(C#N)=C(N)O3)cc1
InChIKey: BXAXGSWYVQILJK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.48, ALogP 3.24, HBA 8, HBD 3, PSA 159.96, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(C[S+]([O-])CC(O)CO)cc1
InChIKey: RNTYIGMBKPLIIN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.39, ALogP 1.59, HBA 3, HBD 2, PSA 63.52, QED 0.8
Compound (SMILES): O=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccc(F)c2)N1CCO
InChIKey: WODPHXPXBKKHSB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 418.22, ALogP 3.23, HBA 4, HBD 1, PSA 70.75, QED 0.71
Compound (SMILES): COc1ccc(C2C(C(=O)O)CCC(=O)N2c2ccc(C)cc2)cc1OC
InChIKey: KZRIPBOEXHKWGY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.42, ALogP 3.58, HBA 4, HBD 1, PSA 76.07, QED 0.87
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCCCC1
InChIKey: ZTKQGZLBPIWVSE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.46, ALogP 1.72, HBA 4, HBD 0, PSA 66.92, QED 0.83
Compound (SMILES): COc1cccc(OCc2ccc(Cl)cc2)c1C#N
InChIKey: GOYLMWYDYSHDDL-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 273.72, ALogP 3.8, HBA 3, HBD 0, PSA 42.25, QED 0.85
Compound (SMILES): Cc1ccc(COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1
InChIKey: RTJPYUUFWAQWBS-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 374.46, ALogP 2.46, HBA 4, HBD 1, PSA 89.7, QED 0.84
Compound (SMILES): CCCSc1nc(SCC(=O)NCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: FMKSHFKZOCPKNO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.69, ALogP 5.45, HBA 7, HBD 1, PSA 64.11, QED 0.27
Compound (SMILES): CC(C)C(NC(=O)c1ccc2c(c1)OCCO2)c1nc2ccccc2[nH]1
InChIKey: NPPRJASMLAOGPM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.41, ALogP 3.46, HBA 4, HBD 2, PSA 76.24, QED 0.75