lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NN(c2nc(-c3ccc(C#N)cc3)cs2)C(=O)C1
InChIKey: YVUXPVOWSUJDJC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.33, ALogP 2.79, HBA 5, HBD 0, PSA 69.35, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)ONC(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIKey: PLBYSLCUNVLOMC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4031 nM (pChEMBL 5.389999866485596)
Descriptors: MW 334.72, ALogP 3.06, HBA 5, HBD 1, PSA 98.54, QED 0.69
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCCC(c3nc(-c4cccnc4)no3)C2)cc1
InChIKey: UXRXXHJUUNVZRX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.58, ALogP 2.14, HBA 8, HBD 1, PSA 135.36, QED 0.53
Compound (SMILES): O=c1c2ccccc2nc(SCc2ccccc2Cl)n1Cc1ccccc1
InChIKey: RCBCVPIMLVMNOK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.91, ALogP 5.39, HBA 4, HBD 0, PSA 34.89, QED 0.34
Compound (SMILES): CCC(=O)Nc1cc(C)c(NC(=O)CCc2ccccc2)cn1
InChIKey: CGFBOHAYEGSONR-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 311.38, ALogP 3.31, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: UVIVAHYTVKQEJQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.51, ALogP 3.75, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): CCOc1ccc(NC(=O)NCC2CCN(c3ccc(OC)cc3)C2)cc1
InChIKey: GARDBPLLOHTLPO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.47, ALogP 3.74, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4ccno4)cc3OC)CC2)cc1
InChIKey: ZYDPXXUKKHIVRY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.5, ALogP 2.87, HBA 7, HBD 0, PSA 85.11, QED 0.6
Compound (SMILES): O=C(NC1CCCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: QPVMUXQXZJZENY-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 353.47, ALogP 3.58, HBA 4, HBD 1, PSA 63.99, QED 0.84
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Br)cc2)o1
InChIKey: LAVKTTKOAKQAKN-JYRVWZFOSA-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 332.15, ALogP 4.03, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): O=C(c1ccccn1)N1N=C2/C(=C/c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
InChIKey: ITAUVHRNEHROPH-KNTRCKAVSA-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 429.47, ALogP 5.8, HBA 3, HBD 0, PSA 45.56, QED 0.53
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCCCN(C)C3CCCCC3)c3ccccc3n2)cc1
InChIKey: FSRSCAYXXWHWIO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.6, ALogP 5.37, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): CC(C)c1ccccc1OCCNC(=O)c1cccnc1
InChIKey: SZUPQIPMISIITA-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 284.36, ALogP 3.01, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): Fc1ccc(F)c(C2=NN=C(Nc3ccccc3F)SC2)c1
InChIKey: RPACPATUCIVNSK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.33, ALogP 4.02, HBA 4, HBD 1, PSA 36.75, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1
InChIKey: VCTRPPSYNSLYIN-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 428.92, ALogP 4.68, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@H]3CC[C@@H]2C1=O
InChIKey: FZRKUZQUVCLQTL-FOYMEHOESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.55, ALogP 3.07, HBA 6, HBD 2, PSA 99.43, QED 0.53
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C13CCN(Cc1ccccc1)CC3)Nc1ccccc12
InChIKey: IPVTXYCCOAENDG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 3.64, HBA 6, HBD 2, PSA 92.11, QED 0.81
Compound (SMILES): COc1cc(C)nc(Oc2ccc(OCCOc3ccc(C)cc3)nn2)n1
InChIKey: OKKNCDJFLIHGGX-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.39, ALogP 3.14, HBA 8, HBD 0, PSA 88.48, QED 0.56
Compound (SMILES): Cc1csc2nc(COc3ccc(NC(=O)c4ccccc4F)cc3)cc(=O)n12
InChIKey: HMRGHZYQXDIWKP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.44, ALogP 4.03, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)o1)Nc1ccccc1Cl
InChIKey: QJSVCFQZYKDNMU-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 414.8, ALogP 4.53, HBA 6, HBD 1, PSA 80.91, QED 0.62
Compound (SMILES): COc1ccccc1CC(=O)Nc1cc2oc3ccccc3c2cc1OC
InChIKey: GIGBUNGVSKOAIP-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 361.4, ALogP 4.78, HBA 4, HBD 1, PSA 60.7, QED 0.56
Compound (SMILES): O=C1c2ccccc2N[C@H](c2cc(Cl)cc(Cl)c2O)N1CCc1ccccn1
InChIKey: XNODUJYLAIIVDZ-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.29, ALogP 4.9, HBA 4, HBD 2, PSA 65.46, QED 0.64
Compound (SMILES): CCCSC(S)=NC1CCS(=O)(=O)C1
InChIKey: JJBRKDPOXLAAGG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.41, ALogP 1.6, HBA 4, HBD 1, PSA 46.5, QED 0.47
Compound (SMILES): CC(=O)n1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21
InChIKey: AFWXGUGBULJJBI-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 297.27, ALogP 1.05, HBA 5, HBD 2, PSA 97.27, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)n1
InChIKey: WJVRLYHLGYVYCZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 352.24, ALogP 4.1, HBA 3, HBD 2, PSA 58.95, QED 0.8
Compound (SMILES): CCOc1cccc(C(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1
InChIKey: GMJUPOLZOFIQST-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.42, ALogP 5.05, HBA 5, HBD 1, PSA 77.25, QED 0.5
Compound (SMILES): S=C(Nc1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: YDYGMHBUVGAHLL-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 354.86, ALogP 5.94, HBA 2, HBD 2, PSA 33.29, QED 0.57
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1ccccc1
InChIKey: WJBBZNVIKICMHI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 237.26, ALogP 3.2, HBA 2, HBD 2, PSA 64.92, QED 0.84
Compound (SMILES): Clc1ccc2oc3c(Cl)ncnc3c2c1
InChIKey: FLULEERYFWMYDE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 239.06, ALogP 3.68, HBA 3, HBD 0, PSA 38.92, QED 0.56
Compound (SMILES): CCCCOc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NCC(C)C)cc1OCC
InChIKey: UZOLORVQKNMBFB-PKNBQFBNSA-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 420.51, ALogP 3.3, HBA 6, HBD 2, PSA 102.96, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(OCc3cccc(F)c3)c(Cl)cc2Cl)c1
InChIKey: YOJAYZSMCYJKRM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 404.27, ALogP 6.27, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): COc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Br
InChIKey: MXPFZKGBTAPXGI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 6131 nM (pChEMBL 5.210000038146973)
Descriptors: MW 439.38, ALogP 3.27, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): Cc1ccsc1C(=O)NNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: KYUFSQOANSYQJK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.37, ALogP 1.34, HBA 4, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIKey: RGMAPPXLXVKJJH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 494.6, ALogP 3.85, HBA 9, HBD 0, PSA 68.54, QED 0.37
Compound (SMILES): CCCSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2OC)c1C#N
InChIKey: IWLAPPUIGMHZRF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.51, ALogP 5.81, HBA 5, HBD 0, PSA 55.14, QED 0.48
Compound (SMILES): O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc2ccccc2cc1O
InChIKey: IBYOFKNPHOFEEX-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 345.35, ALogP 4.07, HBA 4, HBD 2, PSA 79.39, QED 0.43
Compound (SMILES): Cc1cc(O)ccc1N/C=C/c1onc(C)c1[N+](=O)[O-]
InChIKey: NAIJONGAIFSJQA-AATRIKPKSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 275.26, ALogP 2.99, HBA 6, HBD 2, PSA 101.43, QED 0.5
Compound (SMILES): CC(=O)n1cc(C(C[N+](=O)[O-])SCCN)c2ccccc21.Cl
InChIKey: JRZWHLCXWQWKIT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.38, ALogP 2.31, HBA 6, HBD 1, PSA 91.16, QED 0.65
Compound (SMILES): CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(nnc2-c2ccc(C)cc2)S1
InChIKey: KROMSQUFIJXHJH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 435.47, ALogP 3.71, HBA 8, HBD 0, PSA 111.23, QED 0.45
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIKey: NHRBWAYLFODDMJ-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 370.37, ALogP 2.46, HBA 6, HBD 0, PSA 109.83, QED 0.59
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4ccc(F)cc4)n3C)cs2)cc1
InChIKey: JKQRFGKAVPXWQJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.53, ALogP 5.42, HBA 7, HBD 1, PSA 55.63, QED 0.43
Compound (SMILES): COc1ccc(-c2cn3cccc(C)c3n2)cc1Br
InChIKey: IFIVUDMCETUJCS-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 317.19, ALogP 4.08, HBA 3, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(SCCCC(=O)c2ccccc2)cc1
InChIKey: JCIKMKHMCYBZGI-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 313.42, ALogP 4.4, HBA 3, HBD 1, PSA 46.17, QED 0.47
Compound (SMILES): CCn1c(=O)cc(SCC(=O)N2CCOCC2)c2ccccc21
InChIKey: HRMKNYTVQVKFGX-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 332.43, ALogP 1.97, HBA 5, HBD 0, PSA 51.54, QED 0.8
Compound (SMILES): CCOc1ccccc1OCCC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: MXFCOEDZUOWMDM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.78, ALogP 4.29, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CCCCc1ccc(NC(S)=NCc2cccnc2)cc1
InChIKey: QKSQBUXERZXLMG-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 299.44, ALogP 4.32, HBA 2, HBD 2, PSA 37.28, QED 0.47
Compound (SMILES): O=C(Cn1c(-c2cncs2)nc2ccccc21)NCCc1ccccc1
InChIKey: RLVAECXCGINYQB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.46, ALogP 3.52, HBA 5, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cc(C(=O)O)ccc1Br)C2=O
InChIKey: JJXZUWSWALTOPV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.15, ALogP 2.65, HBA 4, HBD 2, PSA 111.98, QED 0.78
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1
InChIKey: KQDNHVGNLRRMDQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.63, ALogP 3.21, HBA 5, HBD 1, PSA 72.96, QED 0.66
Compound (SMILES): CCN(CC)CCN(Cc1cc2ccc(C)c(C)c2nc1O)C(S)=NCc1ccco1
InChIKey: NGYVZLVCCJHERU-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 440.61, ALogP 4.78, HBA 5, HBD 2, PSA 65.1, QED 0.28
Compound (SMILES): CC(C)c1ccc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(C(C)C)cc3)CC2)cc1
InChIKey: GVZFKHPHBATYJJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.71, ALogP 4.49, HBA 4, HBD 2, PSA 64.68, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CN1CCCCC1C
InChIKey: VMIOFZFIOOEUFH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.38, ALogP 3.53, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)O
InChIKey: FOYXJMABOXFXKS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 217.27, ALogP 2.72, HBA 1, HBD 2, PSA 53.09, QED 0.81
Compound (SMILES): Cc1ccc(CNC(=O)CCCn2c(=O)c3sccc3n(CC(=O)Nc3c(C)cccc3C)c2=O)cc1
InChIKey: JFPVIEYQOGNYEF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 518.64, ALogP 3.89, HBA 7, HBD 2, PSA 102.2, QED 0.35
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1
InChIKey: DHVJKWYKFUQEMQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 3.05, HBA 6, HBD 1, PSA 59.51, QED 0.73
Compound (SMILES): NC(=O)C[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O
InChIKey: NKTAZABAGXYMIA-MELADBBJSA-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 647.38, ALogP -1.3, HBA 9, HBD 7, PSA 265.95, QED 0.1
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: AEQDBKHAAWUCMT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): O=C(O)c1ccccc1C(=O)NNc1ccc(Cl)cc1
InChIKey: KXQHIZGCDPQHSO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.71, ALogP 2.8, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): CCCCSc1nc2c(cc1C#N)CCC2
InChIKey: ROHAJBSDCNYPGO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 232.35, ALogP 3.33, HBA 3, HBD 0, PSA 36.68, QED 0.59
Compound (SMILES): Cc1ccc(NNC2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: QOQGQUQHUGBHKP-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 329.79, ALogP 2.9, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C)CCC4)cc1
InChIKey: AHIVUAHQJLBMHL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Inhibition of GST-tagged human FKBP52 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.55, ALogP 5.11, HBA 4, HBD 2, PSA 71.09, QED 0.54
Compound (SMILES): COc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccco4)ccc32)cc1
InChIKey: IYZIHOVADQDSKU-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 361.4, ALogP 3.87, HBA 5, HBD 1, PSA 69.29, QED 0.59
Compound (SMILES): COc1cccc(-c2nccc(N(C)Cc3ccco3)n2)c1
InChIKey: ZBNHPBUORRTCOI-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 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): Cc1c(O)ccc2c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc(=O)oc12
InChIKey: JETXXEFCLPNACM-INIZCTEOSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 397.38, ALogP 1.87, HBA 6, HBD 4, PSA 137.07, QED 0.47
Compound (SMILES): CCc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)C(C)C)s1
InChIKey: AYIGFKLJMBDDIX-KRWDZBQOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.62, ALogP 2.52, HBA 7, HBD 2, PSA 121.36, QED 0.55
Compound (SMILES): CC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)c1ccccc1
InChIKey: NSAMGICNVZLRBS-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 322.32, ALogP 3.26, HBA 5, HBD 0, PSA 73.58, QED 0.32
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C)o3)cc2)nc(C)n1
InChIKey: SHGDWRKNMFGYDQ-DHZHZOJOSA-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 412.47, ALogP 3.45, HBA 6, HBD 2, PSA 114.19, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CCCC3=N2)c(OC)c1
InChIKey: XELQZHHCHDESJV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.53, ALogP 4.94, HBA 8, HBD 2, PSA 117.08, QED 0.59
Compound (SMILES): COCCN(C(S)=Nc1c(C)cc(C)cc1C)C(C)c1cccs1
InChIKey: ZZONPNBTGBOHIB-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.56, ALogP 5.3, HBA 3, HBD 1, PSA 24.83, QED 0.43
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)c1
InChIKey: YTASKLDJTLEWHG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.42, ALogP 5.33, HBA 3, HBD 1, PSA 59.31, QED 0.53
Compound (SMILES): O=C1/C(=C/c2cccs2)NC(=S)N1C1CC1
InChIKey: BRLMBIRRZVHDPF-TWGQIWQCSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 250.35, ALogP 1.97, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C(NNC(=O)c1cc(-c2cccnc2)nc2ccccc12)Nc1ccc(Cl)cc1
InChIKey: HPFLRTDXXNYFMR-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.86, ALogP 4.42, HBA 4, HBD 3, PSA 96.01, QED 0.43
Compound (SMILES): Fc1ccc(NC(=S)N2N=CCC2c2ccccc2)cc1
InChIKey: QEIBHTVPODJYPT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.37, ALogP 3.96, HBA 2, HBD 1, PSA 27.63, QED 0.85
Compound (SMILES): Cc1cc(-n2nnc3ccccc32)nc2ccccc12
InChIKey: RKYSYAAGYUDXCL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.3, ALogP 3.28, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cccc3nonc23)cc1OC
InChIKey: XKLCDTQTCWTWNH-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 482.52, ALogP 3.38, HBA 8, HBD 1, PSA 123.86, QED 0.41
Compound (SMILES): CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC
InChIKey: QAWINFFLUYZCRE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.55, ALogP 3.3, HBA 8, HBD 1, PSA 101.68, QED 0.51
Compound (SMILES): COc1ccc(C)cc1NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: QMMHBCWAIRGSNJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.47, ALogP 3.79, HBA 3, HBD 2, PSA 53.6, QED 0.86
Compound (SMILES): Cn1c(=O)c(C(=O)CCl)c(N)n(CC2CC2)c1=O
InChIKey: SUGNLQJJGCPBLH-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 271.7, ALogP -0.04, HBA 6, HBD 1, PSA 87.09, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)no1
InChIKey: ZLBUPJCRGNBPQX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.46, ALogP 3.54, HBA 7, HBD 1, PSA 90.02, QED 0.53
Compound (SMILES): N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O
InChIKey: MKJVBZQQDXDFQI-UDWIEESQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.46, ALogP 4.28, HBA 6, HBD 1, PSA 103.4, QED 0.61
Compound (SMILES): C=CCOC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: WPSQOGFIDYKBAN-YADARESESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.47, ALogP 3.95, HBA 7, HBD 1, PSA 95.2, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)CC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1
InChIKey: YPPJHVYFOWSIJM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.57, ALogP 4.94, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): Cl.NC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2
InChIKey: LRQBMLXMIKYQHO-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 85100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 449.53, ALogP 3.18, HBA 6, HBD 2, PSA 93.89, QED 0.62
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1
InChIKey: XRGWZIGGCNSFRY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: YSSKILJIEICGRQ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 297.4, ALogP 1.38, HBA 5, HBD 0, PSA 53.51, QED 0.84
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)N1CCOCC1
InChIKey: XUMIDBHWHHBDQQ-GHRIWEEISA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.49, ALogP 1.42, HBA 7, HBD 0, PSA 79.39, QED 0.69
Compound (SMILES): O=C(O)c1ccc(C2CCCCC2)cn1
InChIKey: LUNILJUTNGKCJL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 205.26, ALogP 2.83, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): Cc1cccc(C(=O)NN2C(=O)C3C(c4ccccc4)C=CC(c4ccccc4)C3C2=O)c1
InChIKey: DGIPIXVOSCFGRT-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 436.51, ALogP 4.38, HBA 3, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): CCOc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCCC(=O)Nc1ccccn1
InChIKey: BIAZYVBMXHBICO-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 452.56, ALogP 3.68, HBA 5, HBD 2, PSA 100.63, QED 0.54
Compound (SMILES): Cc1ccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: MBFWLLMQLRTWSM-ZHZULCJRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.44, ALogP 3.13, HBA 6, HBD 1, PSA 93.78, QED 0.47
Compound (SMILES): Cc1cc(C(=O)O)sc1C(N)C(=O)O
InChIKey: KOMWRBFEDDEWEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 215.23, ALogP 0.84, HBA 4, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): Cc1ccc(CNc2ncccc2-c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: NEFFOGBGTYEZJC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.85, ALogP 5.37, HBA 5, HBD 1, PSA 63.84, QED 0.51