lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2sc(N(CCCN(C)C)C(=O)COc3ccc(Cl)cc3)nc12.Cl
InChIKey: CBOGQWQGEIKNHF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 417.96, ALogP 4.62, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): O=C(COCc1cc(-c2ccco2)on1)Nc1cc(Cl)ccc1O
InChIKey: WAUKWQACCQZURS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.74, ALogP 3.45, HBA 6, HBD 2, PSA 97.73, QED 0.66
Compound (SMILES): COc1cc(Cn2c(-c3ccc(O)c(OC)c3)nc3ccccc32)ccc1O
InChIKey: SBVOOAOEAYENPN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.41, ALogP 4.18, HBA 6, HBD 2, PSA 76.74, QED 0.55
Compound (SMILES): CC1(C(=O)Nc2ccccc2)Cc2ccccc2C(=O)O1
InChIKey: QFHJPCIAOSFKHY-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 281.31, ALogP 2.8, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Nc1ccccc1C(=O)NCc1ccccc1
InChIKey: ANVAEYULLAJMQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.28, ALogP 2.2, HBA 2, HBD 2, PSA 55.12, QED 0.79
Compound (SMILES): CN(C)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2c(F)cccc2s1.Cl
InChIKey: RVBKTAQTVNBETQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.52, ALogP 4.52, HBA 4, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): N#Cc1ccsc1NC(=O)CN(Cc1ccccc1)Cc1ccccc1
InChIKey: HRAFINQSZRRHGB-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 361.47, ALogP 4.26, HBA 4, HBD 1, PSA 56.13, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1
InChIKey: KDEJJDHTTHIBNN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.34, ALogP 3.08, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)nc2S)cc1
InChIKey: IZLCIVYEZOSGHW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.42, ALogP 3.85, HBA 6, HBD 1, PSA 45.51, QED 0.72
Compound (SMILES): NC(=O)c1ccc(NC(=O)CCC(=O)c2cccs2)cc1
InChIKey: JIYKSRIQCPOEOU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.36, ALogP 2.45, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): O=C(O)CC(NC(=O)Cc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: LMCIJGFPFDTQFA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 362.77, ALogP 3.12, HBA 4, HBD 2, PSA 109.54, QED 0.58
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C(C)C)c1
InChIKey: INPYMOJAUQIEBX-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 400.5, ALogP 4.26, HBA 5, HBD 1, PSA 81.43, QED 0.64
Compound (SMILES): COC(=O)C1=NN(N=O)C2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1
InChIKey: PJGOUOSPWNQNOQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.33, ALogP 1.22, HBA 7, HBD 0, PSA 108.71, QED 0.46
Compound (SMILES): COCCn1nnnc1C(c1ccc(O)c(OC)c1)N1CCc2ccccc2C1.Cl
InChIKey: HCQCYNXSLFIDMO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.46, ALogP 2.18, HBA 8, HBD 1, PSA 85.53, QED 0.66
Compound (SMILES): CCOc1ccc(N/C=C2/C(=O)NC(=S)N(Cc3ccccc3)C2=O)cc1
InChIKey: KTUYWYAGSFPBFT-ATVHPVEESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.46, ALogP 2.82, HBA 5, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): COc1ccc(OC)c(Nc2nc(NCCC(C)C)nc(N)c2[N+](=O)[O-])c1
InChIKey: HTXRVZKYSPGFDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.42, ALogP 3.19, HBA 9, HBD 3, PSA 137.46, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(c2ncnc3c2oc2nc(C)c4c(c23)CC(C)(C)OC4)CC1
InChIKey: PDOZRUHQENCESO-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 425.49, ALogP 3.21, HBA 8, HBD 0, PSA 93.82, QED 0.62
Compound (SMILES): Cc1cccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c1
InChIKey: ALGASVRZQCYQQI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.38, ALogP 3.77, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COc1cc2cc(CN(Cc3cccs3)C(S)=Nc3ccc(C)cc3)c(O)nc2cc1OC
InChIKey: IUCODZNEZITBNW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.63, ALogP 5.95, HBA 6, HBD 2, PSA 67.18, QED 0.19
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: SEHKNXHOUKJSIO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.55, ALogP 3.75, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(C)C3CCCCC3)n2)o1
InChIKey: LUQHKUZHTSXQFA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 303.37, ALogP 2.03, HBA 6, HBD 0, PSA 77.05, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2cc(OC)ccc2OC)cc1
InChIKey: YTHDCUCOECLFQM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.57, ALogP 4.02, HBA 6, HBD 2, PSA 80.26, QED 0.66
Compound (SMILES): c1ccc2c(c1)CCNC2c1ccncc1
InChIKey: JFKYAEYYDOTEBD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 210.28, ALogP 2.32, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CC1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1
InChIKey: YOMKCEIDFJTYGL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.53, ALogP 2.91, HBA 5, HBD 0, PSA 76.15, QED 0.73
Compound (SMILES): CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
InChIKey: WTLBZVNBAKMVDP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.48, ALogP 4.59, HBA 7, HBD 0, PSA 72.45, QED 0.21
Compound (SMILES): O=C(c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1)N1CCOCC1
InChIKey: YEIIHRRBJCXJNI-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 Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.4, ALogP 1.41, HBA 7, HBD 0, PSA 94.38, QED 0.58
Compound (SMILES): CC(=O)c1cc(Cl)ccc1OC(=O)c1ccco1
InChIKey: CVOPZFPSPNGZKM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.66, ALogP 3.35, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): COCCCNc1oc(-c2ccccc2F)nc1C#N
InChIKey: AALIMZKVFUIMTO-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 275.28, ALogP 2.8, HBA 5, HBD 1, PSA 71.08, QED 0.82
Compound (SMILES): Fc1ccc(CSc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: COJBDXOVODWPAE-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.45, ALogP 5, HBA 4, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(O)cc1)N(CC1CCCO1)C(=O)C1COc2ccccc2O1
InChIKey: AJAYWTWXOCGQGM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4120 nM (pChEMBL 5.385000228881836)
Descriptors: MW 494.59, ALogP 3.73, HBA 6, HBD 2, PSA 97.33, QED 0.61
Compound (SMILES): COc1c2c(c(C(=O)/C=C/C(C)=C/c3ccccc3)c3c1OCO3)CCN(C)C2
InChIKey: HGKBUFQLERZSEX-FVTBZGPOSA-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 391.47, ALogP 4.25, HBA 5, HBD 0, PSA 48, QED 0.43
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nccn2C)cc1OC
InChIKey: QGGNTWDEWJAPTL-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 415.49, ALogP 0.79, HBA 7, HBD 1, PSA 88.93, QED 0.69
Compound (SMILES): Oc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1
InChIKey: GKSGDCAFEVTBHR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.31, ALogP 3.93, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): CCc1ccc(C2=NN(CCC(=O)NCCc3ccc(OC)c(OC)c3)C(=O)CC2)cc1
InChIKey: QJTQTXPLKHEZIL-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.54, ALogP 3.34, HBA 5, HBD 1, PSA 80.23, QED 0.62
Compound (SMILES): Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCC(C)c4ccccc4)c(=O)c32)c1
InChIKey: JQQKFJHUWGGLKW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 478.6, ALogP 4.94, HBA 5, HBD 1, PSA 68.92, QED 0.36
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIKey: LRFOQYZOLLHQEU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.5, ALogP 1.4, HBA 3, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O
InChIKey: BCCDETHIPAUGJT-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 307.38, ALogP 3.1, HBA 5, HBD 0, PSA 58.68, QED 0.55
Compound (SMILES): Cn1c(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc(=O)n(C)c1=O.[Cl-]
InChIKey: XAUDJBCVRYGKLF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.32, ALogP 1.73, HBA 6, HBD 1, PSA 81.91, QED 0.62
Compound (SMILES): Cc1ccccc1OCC(=O)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIKey: UCZYUEKTHYJUIO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 396.36, ALogP 1.32, HBA 8, HBD 2, PSA 141.28, QED 0.47
Compound (SMILES): CCOC(=O)c1cnc(SC2CC(=O)N(c3ccccc3)C2=O)nc1N
InChIKey: TVFCEYDWAIHKJU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.41, ALogP 1.66, HBA 8, HBD 1, PSA 115.48, QED 0.48
Compound (SMILES): CCN(CC)CCNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C
InChIKey: JFHSLPJNZZHELF-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 431.54, ALogP 3.26, HBA 6, HBD 1, PSA 72.16, QED 0.49
Compound (SMILES): Cc1cc(C(F)(F)F)n(-c2nc(C(=O)O)cs2)n1
InChIKey: FIHDHYCDPQIHTA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 277.23, ALogP 2.35, HBA 5, HBD 1, PSA 68.01, QED 0.91
Compound (SMILES): Cc1ccc2c(C)c(C(=O)N3CCC(O)(c4ccccc4)CC3)oc2c1C
InChIKey: NBFUGCNSVIZHCU-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 363.46, ALogP 4.48, HBA 3, HBD 1, PSA 53.68, QED 0.73
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)N3CCNC3=O)nc2c1
InChIKey: KFNUDOJBDOCTAZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 462.51, ALogP 2.28, HBA 8, HBD 2, PSA 130.84, QED 0.51
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1C
InChIKey: LRQLVVOJGRHUOJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 403.5, ALogP 2.02, HBA 5, HBD 1, PSA 90.55, QED 0.75
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(NC(S)=Nc3ccc(SC(F)F)cc3)c2)cc1
InChIKey: SNEOEQKTQRSGSP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 564.71, ALogP 6.44, HBA 6, HBD 3, PSA 83.03, QED 0.12
Compound (SMILES): CC(C(=O)Nc1ccccc1C(=O)N1CCCC1)n1nnc2ccccc21
InChIKey: ZKXCLDUSOSCKHM-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 363.42, ALogP 2.87, HBA 5, HBD 1, PSA 80.12, QED 0.77
Compound (SMILES): CCN1CN=C(S)N(c2cccc(C)c2)C1
InChIKey: OFPDMPDXZOELCX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.36, ALogP 2.34, HBA 3, HBD 1, PSA 18.84, QED 0.79
Compound (SMILES): CC(C)CCNC(=O)C(NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1
InChIKey: OMDFMNRYTPZQRD-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 472.57, ALogP 1.42, HBA 7, HBD 2, PSA 119.27, QED 0.51
Compound (SMILES): CCc1ccccc1NC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
InChIKey: XAVSQJGHDWMZPR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.45, ALogP 2.66, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cl.OC(CN1C2=NCCN2c2ccccc21)c1ccc2c(c1)OCO2
InChIKey: MGKXIAIKBYFJNY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.35, ALogP 2.14, HBA 6, HBD 1, PSA 57.53, QED 0.94
Compound (SMILES): Cn1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2c3ccccc3n(C)c2c1=O
InChIKey: NZQKVLOYQPPSQR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.48, ALogP 4.01, HBA 5, HBD 0, PSA 50.48, QED 0.45
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2
InChIKey: JINIDDDOAQNURJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.53, ALogP 5.39, HBA 5, HBD 1, PSA 78.92, QED 0.54
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(c3ccccc3)C21
InChIKey: LJZQPEUGCZRGBA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.41, ALogP 4.02, HBA 4, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): COCCCNC(=O)c1ccc2c(c1)OCO2
InChIKey: BRZKGSQASGNPKA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 237.25, ALogP 1.18, HBA 4, HBD 1, PSA 56.79, QED 0.78
Compound (SMILES): CCOc1ccc(N2CC(C(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1
InChIKey: FXQIFWTVKYBNBM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.61, ALogP 3.26, HBA 6, HBD 1, PSA 105.25, QED 0.6
Compound (SMILES): C=CCN(Cc1ccc(OC)c(OC)c1)C(=O)N1CCOCC1
InChIKey: AUKNXCJQHWCWIP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.39, ALogP 2.14, HBA 4, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc2nc(O)c(O)nc2c1)C(=O)O
InChIKey: UNENJAFCWDRSMW-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 373.41, ALogP 0.53, HBA 8, HBD 4, PSA 149.71, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(-c2cn3cc(C)ccc3n2)cc1
InChIKey: QQMLYYIAFWFJMV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 265.32, ALogP 3.27, HBA 3, HBD 1, PSA 46.4, QED 0.77
Compound (SMILES): CC(O)CCC(=O)NNC1CC(=O)N(c2ccccc2)C1=O
InChIKey: MVDYHLLNMWSHLF-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 305.33, ALogP 0.1, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1Cl)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2
InChIKey: IXPRCUSYARCWJA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.94, ALogP 5.11, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)CC1
InChIKey: GEWZNVSZQLUZIS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 420.54, ALogP 1.05, HBA 6, HBD 0, PSA 82.93, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: WVIUWUIMMGCYCO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.48, ALogP 2.18, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1F)C(C#N)=C(N)O2
InChIKey: BGVODGCKCYHIDL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.36, ALogP 3.68, HBA 5, HBD 1, PSA 76.86, QED 0.75
Compound (SMILES): CC1C(=O)C(C)C(c2ccc3c(c2)OCO3)NC1c1ccc2c(c1)OCO2
InChIKey: DNMVOMDRHGSSGO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.4, ALogP 3.37, HBA 6, HBD 1, PSA 66.02, QED 0.88
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1sccc1C
InChIKey: QEOMXUIPFXSQLF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.36, ALogP 3.16, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): COc1cc(Cl)c(C)cc1NS(=O)(=O)c1c(C)nc2sccn2c1=O
InChIKey: IJHGSBPTTMCYAQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 399.88, ALogP 2.84, HBA 7, HBD 1, PSA 89.77, QED 0.73
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Cl)c(Cl)c1
InChIKey: LKMSMQNVNZLANE-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 445.33, ALogP 5.26, HBA 7, HBD 0, PSA 73.81, QED 0.29
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nncc3ccc(OC)c(OC)c23)c1
InChIKey: UWBRBICAACHGPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.47, ALogP 3.4, HBA 8, HBD 1, PSA 91.8, QED 0.56
Compound (SMILES): CCOC(=O)COc1c(-c2ccc(OC)cc2)oc2ccccc2c1=O
InChIKey: FVBSAHWAWBVFHF-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 354.36, ALogP 3.41, HBA 6, HBD 0, PSA 74.97, QED 0.63
Compound (SMILES): Cc1nc2nc(NC(=O)c3ccc(Cl)cc3)nn2c(O)c1Cc1ccccc1
InChIKey: IOJBELQJMZAGFJ-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.83, ALogP 3.63, HBA 6, HBD 2, PSA 92.41, QED 0.55
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)cc1
InChIKey: MHEWUFGJRHCUIY-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 453.36, ALogP 3.23, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)cc(=O)c2c1
InChIKey: DQBUPBQECIMBQP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.55, ALogP 4.08, HBA 5, HBD 1, PSA 96.69, QED 0.64
Compound (SMILES): CC[C@H]1C2=C3C(CC[C@H]4C(OCc5ccc(F)cc5C(F)(F)F)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)C(COC(C)=O)C1COC(C)=O
InChIKey: XRRGHQYFPJYWFZ-HWLVEQAOSA-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 697.76, ALogP 7.06, HBA 8, HBD 0, PSA 100.6, QED 0.12
Compound (SMILES): CC(OC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: MYHCCODYUZNMMB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 512.42, ALogP 4.16, HBA 6, HBD 2, PSA 113.93, QED 0.39
Compound (SMILES): CC1CC1C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: LJDOVEQSTNDGAQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 258.35, ALogP 3.4, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COc1ccc(-c2csc(-c3cccnc3)n2)cc1C
InChIKey: QFDGBXGUGNJDPI-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 282.37, ALogP 4.19, HBA 4, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): CCOc1cc(CN2CCN(c3ncccn3)CC2)ccc1OC
InChIKey: LHTXQWIGFHMNGM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.42, ALogP 2.21, HBA 6, HBD 0, PSA 50.72, QED 0.81
Compound (SMILES): CC(C)NNC(=O)c1ccncc1.O=S(=O)(O)O
InChIKey: FYEMNIIBXSJOLP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CCS(=O)(=O)N1CC(=O)N(c2ccc(Cl)cc2)C(C)(C(=O)NC2CCCCCC2)C1
InChIKey: HSYYELRGGKDLQZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 456.01, ALogP 2.94, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(NC(=O)c3cccc(Cl)c3)nc2C)cs1
InChIKey: WEVIUDQBIDQGJN-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 456.98, ALogP 6.23, HBA 7, HBD 2, PSA 76.14, QED 0.36
Compound (SMILES): COc1cc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)cc(OC)c1OC
InChIKey: TULGDJWIDAUQEE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 424.48, ALogP 3.82, HBA 8, HBD 1, PSA 87.5, QED 0.49
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1-c1cccc([N+](=O)[O-])c1
InChIKey: YUWWLSVBERSHJJ-BUHFOSPRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.44, ALogP 5.25, HBA 5, HBD 1, PSA 93.82, QED 0.32
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(C(C)C)on2)sc(C)c1C
InChIKey: UDEISWARCOCTEU-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 336.41, ALogP 3.91, HBA 6, HBD 1, PSA 81.43, QED 0.84
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(C)c1C(C)=O
InChIKey: VNXMZZOENOWMQD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.3, ALogP 2.56, HBA 5, HBD 0, PSA 61.19, QED 0.63
Compound (SMILES): COCC(=O)Nc1ccc(Br)c(C)c1
InChIKey: IBJHFPGHAIZBQN-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 258.11, ALogP 2.34, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCCCCCn1c(SCCCC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: XXJNPWIAAJTFLH-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 338.48, ALogP 2.9, HBA 6, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): Sc1nccc(-c2ccc(Cl)cc2)n1
InChIKey: TWKIWOOKHPWUIM-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 222.7, ALogP 3.09, HBA 3, HBD 1, PSA 25.78, QED 0.59
Compound (SMILES): COc1ccc(CCNc2c3ccccc3nc3ccccc23)cc1OC.Cl
InChIKey: FKAYXVNHYWCNSJ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.44, ALogP 5.06, HBA 4, HBD 1, PSA 43.38, QED 0.49
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccccc2Cl)cc1
InChIKey: SDPXAIRHLOFIKV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.73, ALogP 3.37, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4ccccc4)ncnc32)c1
InChIKey: CWFXOHOYOFDPNY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 3.74, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: OIBGMNSIWIULCN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.5, ALogP 3.38, HBA 8, HBD 1, PSA 87.5, QED 0.55
Compound (SMILES): CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCCCC1
InChIKey: RBVGHRGLDHWTNA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 308.43, ALogP 4.17, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIKey: SHNDDEAFOQBXGL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 467.54, ALogP 0.83, HBA 7, HBD 1, PSA 106.64, QED 0.68