lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1sc(NCc2ccccc2)nc1Cl
InChIKey: OCPNERFBUSGKFO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 249.73, ALogP 3.28, HBA 4, HBD 1, PSA 48.71, QED 0.91
Compound (SMILES): O=C(NCc1ccccc1)c1c(O)nc2ccccc2c1O
InChIKey: WKAZEVUZAKRWHB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.31, ALogP 2.58, HBA 4, HBD 3, PSA 82.45, QED 0.69
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nnnn3-c3ccccc3)ccc21
InChIKey: PKWBGMCLPVXLSO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.52, ALogP 4.52, HBA 7, HBD 1, PSA 77.63, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1ccc2c3c(cccc13)CC2
InChIKey: NPGRAIIBMVPZHD-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 247.32, ALogP 2.31, HBA 2, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): O=C(CCNC(=O)c1ccc(Br)cc1)NCC1COc2ccccc2O1
InChIKey: AFUHVKHLKTUZAH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 419.28, ALogP 2.53, HBA 4, HBD 2, PSA 76.66, QED 0.75
Compound (SMILES): CCCCN(Cc1cc2cccc(C)c2nc1O)S(C)(=O)=O
InChIKey: DDSXNHJEYPNBQN-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 322.43, ALogP 2.81, HBA 4, HBD 1, PSA 70.5, QED 0.89
Compound (SMILES): COc1ccccc1CNC(=O)Cn1c(=O)oc2cc(Cl)ccc21
InChIKey: PKFZOQBYIBYLJI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.77, ALogP 2.57, HBA 5, HBD 1, PSA 73.47, QED 0.77
Compound (SMILES): N#CC1=C(SCc2ccccc2)NC(=O)C(C#N)C12CCCC2
InChIKey: ONDCHMPVUDSJAD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.42, ALogP 3.48, HBA 4, HBD 1, PSA 76.68, QED 0.92
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nn1cnnc1
InChIKey: AGMQKWUVLYPZHJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.15, ALogP 2.93, HBA 6, HBD 1, PSA 85.84, QED 0.79
Compound (SMILES): CCn1nc(C)c(NC(=O)/C=C/c2ccc(OC)c(COc3ccc(Cl)cc3Br)c2)c1C
InChIKey: NKBDFSVKRZWAFL-YRNVUSSQSA-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 518.84, ALogP 6.18, HBA 5, HBD 1, PSA 65.38, QED 0.36
Compound (SMILES): O=C(NNc1nc2cc3c(cc2s1)OCO3)c1cccc(F)c1
InChIKey: MIGZWIAIZDLICO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.33, ALogP 2.92, HBA 6, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cn1nnc(-c2ccccc2NC(=O)C2CCC2)n1
InChIKey: ITWRZPDCODOWNV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.49, ALogP 3.06, HBA 6, HBD 1, PSA 93.01, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)cc1OC
InChIKey: DKFYTPYGJLGKQI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 473.6, ALogP 3.34, HBA 6, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): NC(=O)Cc1ccc(C(=O)c2ccccc2F)s1
InChIKey: ZURDCXIHCGLSFE-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 633.9 nM (pChEMBL 6.199999809265137)
Descriptors: MW 263.29, ALogP 2.15, HBA 3, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)Nc1ccccc1
InChIKey: HYQLDXYGOJREDF-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 3.07, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1nnc(NC(=O)CSc2ccc(-c3ccc(Cl)cc3)nn2)s1
InChIKey: YUKCOICYJUJBGU-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 448.8 nM (pChEMBL 6.349999904632568)
Descriptors: MW 377.88, ALogP 3.69, HBA 7, HBD 1, PSA 80.66, QED 0.68
Compound (SMILES): Cc1ccc(O)c(N=Cc2cccs2)c1
InChIKey: NLJMPZLJRDIZQW-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.29, ALogP 3.51, HBA 3, HBD 1, PSA 32.59, QED 0.77
Compound (SMILES): Cc1cc(N/C=C\c2nnnn2-c2ccccc2)no1
InChIKey: KDLVDBIUNIVJHT-FPLPWBNLSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.28, ALogP 2.04, HBA 7, HBD 1, PSA 81.66, QED 0.78
Compound (SMILES): Cc1ccc(O)c(N=Cc2cccs2)c1
InChIKey: NLJMPZLJRDIZQW-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.29, ALogP 3.51, HBA 3, HBD 1, PSA 32.59, QED 0.77
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)c1ccc2c(c1)OCO2
InChIKey: ALHBXGXUFYVHER-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.33, ALogP 3.54, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): NNC(=O)c1cc(-c2ccc(O)cc2)nc2ccc(Br)cc12
InChIKey: FUUVALGBFYPKBU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.2, ALogP 2.97, HBA 4, HBD 3, PSA 88.24, QED 0.37
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(C)c1nc(O)c2c(C)c(C)sc2n1
InChIKey: QTZBKWIBVKIBSM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.48, ALogP 4.15, HBA 7, HBD 3, PSA 96.37, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2CCCC2)c1
InChIKey: KSAKEDKTWVVRRQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.45, ALogP 1.2, HBA 6, HBD 1, PSA 104.22, QED 0.71
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CNC(=O)C2CCCCC2)c1
InChIKey: RIEZVDXCCHRFDF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 332.4, ALogP 2.5, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: WCNIJAYFVCXRIV-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 457.57, ALogP 4.14, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: QBZOTSSZPAPGMK-SUYBVONHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 610.63, ALogP 5.2, HBA 7, HBD 1, PSA 80.7, QED 0.38
Compound (SMILES): CC1CC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2S1
InChIKey: ROWKKJTWQKIHAQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.46, ALogP 3.31, HBA 5, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C(C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)CC1
InChIKey: DFCMRXVWXRVQSV-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 445.59, ALogP 2.82, HBA 5, HBD 0, PSA 70.16, QED 0.68
Compound (SMILES): COCCNC(=O)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1
InChIKey: GQWOKOKOMFCPMC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.46, ALogP 2.21, HBA 7, HBD 2, PSA 94.58, QED 0.48
Compound (SMILES): Cc1ccc2nc(O)c(COC(=O)C3CCCO3)cc2c1
InChIKey: GYMYOIQBEXTWIP-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 287.32, ALogP 2.47, HBA 5, HBD 1, PSA 68.65, QED 0.88
Compound (SMILES): Clc1ccc(CSc2nc3cc[nH]cc-3n2)cc1
InChIKey: ZTJMTLVLQYFIOF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.76, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1Cl
InChIKey: MNEBYFLXETUKEM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 316.74, ALogP 3.2, HBA 4, HBD 1, PSA 64.24, QED 0.81
Compound (SMILES): CC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1
InChIKey: WSQKMSDKNFZDNH-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.25, ALogP 1.95, HBA 5, HBD 1, PSA 89.25, QED 0.86
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1
InChIKey: DCTPIPAJHXUMMJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 338.43, ALogP 0.95, HBA 4, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): C=C1C2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C[C@@](C)(O)[C@H](CC[C@H]12)[C@H]3OC(C)=O
InChIKey: RVBLUTOAMOFHON-DZEMYUKYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.51, ALogP 1.54, HBA 6, HBD 4, PSA 107.22, QED 0.4
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)[nH]1
InChIKey: AJHOEZNEPIPTBI-NTUHNPAUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.3, ALogP 2.45, HBA 3, HBD 2, PSA 81.82, QED 0.66
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(OC(=O)N2CCOCC2)cc1
InChIKey: YGCVSKNJZKVUMI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.47, ALogP 2.97, HBA 7, HBD 1, PSA 114.88, QED 0.78
Compound (SMILES): COc1cccc(C(=O)N2CCN=C2SCc2cccnc2)c1OC
InChIKey: UQTSURGSAIWBTN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.44, ALogP 2.84, HBA 6, HBD 0, PSA 64.02, QED 0.82
Compound (SMILES): CCOc1ccc2nc(C)cc(Nc3cccc([N+](=O)[O-])c3)c2c1.Cl
InChIKey: POJOXZAXYZWHRZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.35, ALogP 4.59, HBA 5, HBD 1, PSA 77.29, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccnc1Oc1ccccc1
InChIKey: JUAORLZTXCKZJF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 411.48, ALogP 3.68, HBA 5, HBD 1, PSA 88.6, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CCOc2ccccc2C)cc1C
InChIKey: FDFKYHDVOAXDFN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.37, ALogP 4.02, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1ccccc1Nc1sc(C(=O)c2ccc3c(c2)OCO3)c(N)c1S(=O)(=O)c1ccccc1
InChIKey: GHHYGDLERANVIV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 492.58, ALogP 5.17, HBA 8, HBD 2, PSA 107.72, QED 0.36
Compound (SMILES): O=Cc1cn(CCOc2ccccc2)c2ccccc12
InChIKey: FKONHADGXDSKNF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.31, ALogP 3.53, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): CCOc1ccc(-c2nnc(N)o2)cc1
InChIKey: MMYOEVKGOLHINN-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 205.22, ALogP 1.72, HBA 5, HBD 1, PSA 74.17, QED 0.83
Compound (SMILES): Cn1c(CNC(=O)Nc2cccc(Cl)c2)nnc1SCc1ccccc1
InChIKey: VZXZINCCCNCGSW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.9, ALogP 4.08, HBA 5, HBD 2, PSA 71.84, QED 0.62
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O
InChIKey: KYVOKNAWPUCGIF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.36, ALogP 1.96, HBA 4, HBD 2, PSA 102.3, QED 0.82
Compound (SMILES): CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)CC(C)O1
InChIKey: CVRORFXIHMZGRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 420.51, ALogP -0.62, HBA 10, HBD 0, PSA 86.76, QED 0.64
Compound (SMILES): Cc1nnsc1S(=O)(=O)Cc1ccccc1Cl
InChIKey: IZZGSYXUYVSAQQ-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 288.78, ALogP 2.47, HBA 5, HBD 0, PSA 59.92, QED 0.87
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@H]1C5
InChIKey: UZHSEJADLWPNLE-OAOYMFHYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCOCC3)c12
InChIKey: OGXGATRCXHSTEV-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 381.43, ALogP 3.81, HBA 6, HBD 1, PSA 72.14, QED 0.68
Compound (SMILES): CCC(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(C(C)C)cc2)CC1
InChIKey: QDTQHGDBBKFDFU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 409.53, ALogP 3.89, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): COc1cccc(CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2)c1
InChIKey: UGEUNXISLGGFQR-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 430.58, ALogP 4.19, HBA 10, HBD 0, PSA 78.09, QED 0.4
Compound (SMILES): Clc1ccc2c(c1)C1OCCC1C(c1ccco1)N2
InChIKey: YQMGMFNVMXLSPT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.74, ALogP 4.18, HBA 3, HBD 1, PSA 34.4, QED 0.85
Compound (SMILES): COc1ccnc(Oc2cc(Cl)cc(Cl)c2)c1C#N
InChIKey: LDLPRBUGIKYJPN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.12, ALogP 4.06, HBA 4, HBD 0, PSA 55.14, QED 0.86
Compound (SMILES): CC(C)CN1CC[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: MQEUNOAJYJOFAV-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.44, ALogP 5.31, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccc(F)c(Cl)c2)cc1OC
InChIKey: UJSLYVRZACPZRK-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 354.83, ALogP 4.39, HBA 3, HBD 2, PSA 42.85, QED 0.48
Compound (SMILES): Cc1csc(NC(=O)c2cccn2C)n1
InChIKey: YCDXNRUAJIQLMQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.28, ALogP 2.04, HBA 4, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccc2ncsc2c1
InChIKey: DTDBESZWZLHGPJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.29, ALogP 3.83, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@H]1Cc1cn(C)c3cccc2c13
InChIKey: YSEXMKHXIOCEJA-OECQAKIHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.39, ALogP 3.91, HBA 6, HBD 0, PSA 56.59, QED 0.53
Compound (SMILES): CN(C)/C=C1/Nc2ccccc2C1=O
InChIKey: JBUIWRKRAAXHNB-JXMROGBWSA-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 188.23, ALogP 1.7, HBA 3, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C(NCc1cccs1)c1nc(O)c2nnn(Cc3ccc(F)cc3)c2n1
InChIKey: DWTBQJLQDBHTRE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.4, ALogP 2.11, HBA 8, HBD 2, PSA 105.82, QED 0.55
Compound (SMILES): O=C(Cn1c(NCCO)nc2ccccc21)NCCc1ccccc1
InChIKey: QOQDAJGUBDPEHZ-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 338.41, ALogP 1.8, HBA 5, HBD 3, PSA 79.18, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JTIIMYBSCRGTDH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 465.62, ALogP 3.95, HBA 6, HBD 1, PSA 89.54, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc3c(c2)cc(C)n3C)cc1
InChIKey: WXVMMMZUPCYHGP-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 371.46, ALogP 2.92, HBA 4, HBD 2, PSA 80.2, QED 0.72
Compound (SMILES): CSc1cccc(NC(=O)Nc2ccccc2)c1
InChIKey: KGKAWEGBSNFGMT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 258.35, ALogP 4.05, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(O)c1
InChIKey: NNDXCKIXOIDTHW-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 306.71, ALogP 3.51, HBA 4, HBD 2, PSA 92.47, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(c3nc4ccccc4s3)C2)c(C)c1
InChIKey: VDLVRFITQBIHOH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.5, ALogP 4.77, HBA 4, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): CCC(C)c1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1
InChIKey: BNFWQJJMDZSHTJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 401.47, ALogP 5.42, HBA 5, HBD 1, PSA 77.25, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccccc2)c1C
InChIKey: FKXZZMZLFWDHST-BOPFTXTBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.39, ALogP 3.05, HBA 4, HBD 1, PSA 60.33, QED 0.69
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1CS(=O)(=O)c1ccccc1
InChIKey: WQKVVEBLZFPBOL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.42, ALogP 2.79, HBA 4, HBD 0, PSA 68.28, QED 0.8
Compound (SMILES): O=C1SC(SCc2ccccc2Cl)=N/C1=C\c1ccc(C(=O)O)cc1
InChIKey: NBNKAYHAZYKZRY-DHDCSXOGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.89, ALogP 4.94, HBA 5, HBD 1, PSA 66.73, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2oc3ccc(F)cc3c2C)CC1
InChIKey: VMYDLHLBASQURR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.41, ALogP 3.85, HBA 4, HBD 0, PSA 45.92, QED 0.7
Compound (SMILES): Cc1ccccc1N1C(=O)C(Cl)=C(N2CCN(c3ccccc3)CC2)C1=O
InChIKey: SVHPBNGFTKVLJQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.86, ALogP 3.14, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1C1CCCCC1
InChIKey: BQCLGJOHXBBOLV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.54, ALogP 4.09, HBA 7, HBD 1, PSA 78.27, QED 0.67
Compound (SMILES): C/C(=N\CC(=O)O)c1ccccc1
InChIKey: HOWNYMIEBNTOBI-DHZHZOJOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 177.2, ALogP 1.58, HBA 2, HBD 1, PSA 49.66, QED 0.71
Compound (SMILES): COc1ccc(CCNc2ccc(S(N)(=O)=O)cn2)cc1
InChIKey: SBMUTMPIODFRQL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.38, ALogP 1.39, HBA 5, HBD 2, PSA 94.31, QED 0.84
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(NCCc2ccccc2)o1
InChIKey: XWSPRUZXJDSWRS-VAWYXSNFSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.4, ALogP 4.38, HBA 5, HBD 1, PSA 71.08, QED 0.69
Compound (SMILES): CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cccc(N(C)C)c1
InChIKey: GMKOMPGNYPKNRA-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 355.44, ALogP 3.61, HBA 5, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cc(C(=O)OC)c1
InChIKey: DOAINGNAHLGRMP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.48, ALogP 4.23, HBA 7, HBD 2, PSA 110.8, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1nccc(N2CCNCC2)n1
InChIKey: IGYFEDSIFWNFOU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.31, ALogP 1.16, HBA 6, HBD 1, PSA 67.08, QED 0.87
Compound (SMILES): Cc1cccnc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21
InChIKey: JJAFKSHELSZUEP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 331.76, ALogP 2.41, HBA 4, HBD 1, PSA 71.53, QED 0.94
Compound (SMILES): COc1cccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)c1
InChIKey: NXRCVLFEOSDCPM-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 383.47, ALogP 2.95, HBA 6, HBD 1, PSA 59.49, QED 0.7
Compound (SMILES): CC(NCCN1CCCCC1)=C1C(=O)NC(=O)NC1=O
InChIKey: USFUHSDMDAGQPU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.33, ALogP -0.3, HBA 5, HBD 3, PSA 90.54, QED 0.49
Compound (SMILES): COCCN(C(=O)COC(=O)Cc1coc2cc(C)ccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HQSOWAYZSVAADF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.54, ALogP 1.99, HBA 9, HBD 2, PSA 149.86, QED 0.3
Compound (SMILES): COc1cccc(CN2CCN(C(=O)c3ccco3)CC2)c1.O=C(O)C(=O)O
InChIKey: YWRBNHHUSGEKAY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.36, ALogP 2.25, HBA 4, HBD 0, PSA 45.92, QED 0.87
Compound (SMILES): CCn1c(C)c(C)c2cc(C(=O)N3CCc4ccccc4C3)ccc21
InChIKey: BVRPUOYGMHPOKJ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.45, ALogP 4.48, HBA 2, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): COC(=O)c1ccncc1N
InChIKey: XLQIGLBALJNHKR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 152.15, ALogP 0.45, HBA 4, HBD 1, PSA 65.21, QED 0.59
Compound (SMILES): O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCC(c2noc3ccc(F)cc23)CC1
InChIKey: LVWAHLBVODBGJG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.61, ALogP 5.35, HBA 7, HBD 0, PSA 72.12, QED 0.29
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccccc3nc2Cc2ccc(Cl)cc2)cc(OC)c1
InChIKey: IUJVFADPEXXTRX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.99, ALogP 5.62, HBA 6, HBD 1, PSA 73.34, QED 0.33
Compound (SMILES): Cn1c(SCC(=O)Nc2ccccc2F)nc2c(c1=O)SCC2
InChIKey: GEJCZPWRAITJLU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 351.43, ALogP 2.3, HBA 6, HBD 1, PSA 63.99, QED 0.68