lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1
InChIKey: SAJPRXMLKBKOLO-JXMROGBWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.38, ALogP 2.06, HBA 5, HBD 2, PSA 105.48, QED 0.8
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: KQRQCLDXKNZRMK-XNTDXEJSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.39, ALogP 4.73, HBA 7, HBD 1, PSA 126.96, QED 0.27
Compound (SMILES): CCOC(=O)NNc1ccc2nonc2c1[N+](=O)[O-]
InChIKey: MMYGCHWXDWRDHW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.2, ALogP 1.2, HBA 8, HBD 2, PSA 132.42, QED 0.62
Compound (SMILES): CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1O
InChIKey: TVMXDVJQDNQIJI-UXBLZVDNSA-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 247.25, ALogP 2.11, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): Cc1sc2ncn(CC(=O)OC(C)C(=O)NC(C)(C)C)c(=O)c2c1C
InChIKey: SBCXLEUFHHVSLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.46, ALogP 1.92, HBA 7, HBD 1, PSA 90.29, QED 0.84
Compound (SMILES): COc1cc(CNC2CCCC2)cc(OC)c1OC.Cl
InChIKey: BDQVACIPSUPLBP-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54653 nM (pChEMBL 4.26200008392334)
Descriptors: MW 265.35, ALogP 2.74, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3OCC2c2ccccc2)cc1
InChIKey: GUILGOKXFRKEOS-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 365.45, ALogP 4.32, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): Nc1ccccc1Nc1cc(-c2cccc(Cl)c2)nn1-c1ccccc1
InChIKey: HRYVJTWMPJASSO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.85, ALogP 5.52, HBA 4, HBD 2, PSA 55.87, QED 0.47
Compound (SMILES): Cc1sc2nc(COC(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)nc(O)c2c1C
InChIKey: PNWDETPMZYMZMI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.53, ALogP 3.78, HBA 7, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1N
InChIKey: DLLNLXISNQAKJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.32, ALogP 3.08, HBA 6, HBD 1, PSA 95.46, QED 0.53
Compound (SMILES): CCn1c(S)nnc1-c1cc(-c2ccc(OC(C)C)cc2)nc2ccccc12
InChIKey: FRGZPNLNFMKQRR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.51, ALogP 5.26, HBA 6, HBD 1, PSA 52.83, QED 0.47
Compound (SMILES): Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc2c1.Cl
InChIKey: KOECNDBTGAYNEI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.44, ALogP 5.34, HBA 5, HBD 0, PSA 36.44, QED 0.51
Compound (SMILES): Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1
InChIKey: FBJLATKOADLRTN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 245.67, ALogP 3.13, HBA 4, HBD 1, PSA 64.94, QED 0.67
Compound (SMILES): COc1ccc(/C=C\C(=O)c2c(O)ccc3c(C)cc(=O)oc23)cc1OC
InChIKey: UJNOJIPDRNVLCM-DAXSKMNVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 366.37, ALogP 3.72, HBA 6, HBD 1, PSA 85.97, QED 0.42
Compound (SMILES): OCCC1CN(CC(c2ccccc2)c2ccccc2)CCN1C1CCCC1
InChIKey: RUUIFVZIJUTLSQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.56, ALogP 4.13, HBA 3, HBD 1, PSA 26.71, QED 0.78
Compound (SMILES): CCCn1c(N)c(-c2nc(-c3ccco3)c(C(=O)c3ccc(OC(F)F)cc3)s2)c(=O)n(C)c1=O
InChIKey: CKMVENTVXVAHIS-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 502.5, ALogP 3.76, HBA 10, HBD 1, PSA 122.35, QED 0.36
Compound (SMILES): CCOc1ccc2ncc(S(=O)(=O)c3ccc(F)cc3)c(O)c2c1
InChIKey: SCJUHRXGVZDITQ-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 347.37, ALogP 3.31, HBA 5, HBD 1, PSA 76.49, QED 0.73
Compound (SMILES): O=Cc1cn(Cc2ccccc2)nc1-c1cccnc1
InChIKey: WLALNLLKMJDSEF-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 7214 nM (pChEMBL 5.139999866485596)
Descriptors: MW 263.3, ALogP 2.81, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): O=S(=O)(c1cccs1)N1CCCc2cccc(O)c21
InChIKey: BDRLHPMQAHEKIP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.38, ALogP 2.6, HBA 4, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)CCl
InChIKey: BHPDRIDUNMIMCH-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 437.34, ALogP 4.85, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): Cn1ccc(C(=O)Nc2ccc(Br)cc2Br)n1
InChIKey: QLLHSFQYLGAWQX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.02, ALogP 3.2, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): COc1ccc(-c2ccc(-c3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: ZDFBCELRDRTOHI-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 329.36, ALogP 4.47, HBA 5, HBD 0, PSA 61.04, QED 0.55
Compound (SMILES): Cn1c(-c2ccccc2)cnc1NCc1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: ZVLCZVJEFZDCAZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.35, ALogP 3.34, HBA 7, HBD 1, PSA 91.45, QED 0.56
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)C(=O)CCC(=O)O)c1C
InChIKey: ASEIPTJQVIMPFX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.48, ALogP 3.24, HBA 4, HBD 2, PSA 99.7, QED 0.6
Compound (SMILES): CSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2
InChIKey: CSCSXTJTKGAIFP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.4, ALogP 3.72, HBA 4, HBD 0, PSA 35.01, QED 0.62
Compound (SMILES): CCOc1cc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)ccc1O
InChIKey: NJAAUNRJKVZZIU-UKTHLTGXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.82, ALogP 4.1, HBA 5, HBD 1, PSA 64.35, QED 0.76
Compound (SMILES): COc1cc(/C=C/CN2CCN(CCC(C)C)C(CCO)C2)ccc1O
InChIKey: NMJAKOOQGMMBBT-SNAWJCMRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.51, ALogP 2.83, HBA 5, HBD 2, PSA 56.17, QED 0.71
Compound (SMILES): Cc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)cc1
InChIKey: JWEMAIXAXWGFFA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.49, ALogP 3.07, HBA 6, HBD 1, PSA 72.68, QED 0.68
Compound (SMILES): CCCCN(CC)C(=O)c1cccc(Cl)c1
InChIKey: RAHHEUBEFSPECA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 239.75, ALogP 3.6, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCN1CCc2c(C#N)c(N3CCOCC3)nc(NCc3ccccc3)c2C1
InChIKey: PGNAXMOPNHGCQE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.49, ALogP 2.78, HBA 6, HBD 1, PSA 64.42, QED 0.86
Compound (SMILES): Cc1cc2ncn(-c3ncnc4scc(-c5ccccc5)c34)c2cc1C
InChIKey: JQSJRYIIMMVOBB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.45, ALogP 5.31, HBA 5, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C
InChIKey: DKWMVCTYDLYNMK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.43, ALogP 2.64, HBA 7, HBD 1, PSA 110.42, QED 0.51
Compound (SMILES): O=C1C2C3C=CC([C@@H]2C(=O)N1c1nccs1)C31CC1
InChIKey: HBEUBZNIGMQIGT-HTEYAMCKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 272.33, ALogP 1.84, HBA 4, HBD 0, PSA 50.27, QED 0.58
Compound (SMILES): SC1=Nc2cc(Cl)ccc2Sc2ccccc21
InChIKey: MKJFCRPHEMVJAD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.8, ALogP 4.81, HBA 2, HBD 1, PSA 12.36, QED 0.68
Compound (SMILES): Cc1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12
InChIKey: RJLXMDDYIUAAFD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.3, ALogP 4.1, HBA 6, HBD 1, PSA 111.2, QED 0.57
Compound (SMILES): C=CC(=O)NC(C)(C)CCN1CCOCC1
InChIKey: NLEJLZJZNHNRCT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 226.32, ALogP 0.79, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OS(C)(=O)=O)ccc2C1=O
InChIKey: RZAYTPMYGDZHGH-LSCVHKIXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.41, ALogP 2.67, HBA 8, HBD 0, PSA 97.36, QED 0.53
Compound (SMILES): COc1ccc(OC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIKey: KECZBGOYTMZNHZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.34, ALogP 3.41, HBA 5, HBD 0, PSA 53.35, QED 0.55
Compound (SMILES): CCOC(=O)c1c(CN2CCCCC2C)oc2ccc(OC)cc12.Cl
InChIKey: OCRZDVOADQWECU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.41, ALogP 3.99, HBA 5, HBD 0, PSA 51.91, QED 0.78
Compound (SMILES): O=C(O)c1cccc(-c2nnn(Cc3ccccc3)n2)c1
InChIKey: TXHXPDAASUUSMM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.29, ALogP 2.09, HBA 5, HBD 1, PSA 80.9, QED 0.79
Compound (SMILES): O=C(NCc1ccncc1)c1cc(C(=O)C2CCCCC2)c[nH]1
InChIKey: SULFNUHQRLIFSL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.38, ALogP 3.1, HBA 3, HBD 2, PSA 74.85, QED 0.83
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)C2CC3C=CC2C3)cc1
InChIKey: PKVQQARSPCWFPN-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 320.41, ALogP 2.09, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)ccc1C
InChIKey: SFHITDRPAVZIPO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.54, ALogP 4.84, HBA 6, HBD 0, PSA 93.89, QED 0.22
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: IEDSLHMTZWRRIN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.29, ALogP 3.04, HBA 5, HBD 1, PSA 89.54, QED 0.72
Compound (SMILES): Nc1nc(SCc2ccc(Br)cc2)nc(O)c1-c1ccccc1
InChIKey: DADADDMTRAYLTA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.29, ALogP 4.49, HBA 5, HBD 2, PSA 72.03, QED 0.51
Compound (SMILES): CC(=O)Nc1ccccc1OCCOc1ccc(Br)cc1
InChIKey: RNXJAUOSCDNNQZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.21, ALogP 3.87, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCC(C)CC1.Cl
InChIKey: NHSDVXRRLAJKDZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.5, ALogP 3.95, HBA 5, HBD 0, PSA 46.84, QED 0.83
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)/C=C/N(C)C
InChIKey: PVYUPSAWIDEYPA-CMDGGOBGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.73, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN(C)C(CNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1
InChIKey: PIDSRHNJSNUDBH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.39, ALogP 4.93, HBA 5, HBD 2, PSA 87.51, QED 0.32
Compound (SMILES): CCC(COC)NC(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1
InChIKey: NXWWWAQVVYLFLW-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 356.43, ALogP 2.62, HBA 5, HBD 2, PSA 93.04, QED 0.61
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CNCCCN(C)C.O=C(O)C(=O)O
InChIKey: HAOWHVHRFYRJDK-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  76920 nM (pChEMBL 4.113999843597412)
Descriptors: MW 275.4, ALogP 1.51, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CC(OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(O)nc3c2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: BVVIMVGBGFOJQB-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 514.95, ALogP 3.91, HBA 7, HBD 4, PSA 150.48, QED 0.27
Compound (SMILES): COc1ccc(Cc2nc(-c3ccc(Br)o3)no2)cc1OC
InChIKey: XLQYXDKPOKZZLO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.18, ALogP 3.7, HBA 6, HBD 0, PSA 70.52, QED 0.69
Compound (SMILES): CCN(C(=O)CSc1cc(C)c2cccc(C)c2n1)C1CCS(=O)(=O)C1
InChIKey: OXSZFZUDVOWEFG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.55, ALogP 2.98, HBA 5, HBD 0, PSA 67.34, QED 0.73
Compound (SMILES): Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCc2ccco2)o1
InChIKey: ALVHKHRIFNKTMS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 373.43, ALogP 3.23, HBA 5, HBD 1, PSA 89.52, QED 0.69
Compound (SMILES): CC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC2CCC(C)CC2)c1C
InChIKey: ZJZYNORWRUFCMG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.51, ALogP 4.75, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): CC(C)c1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)s1
InChIKey: OQVZRBGWILPBCV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.56, ALogP 1.68, HBA 10, HBD 1, PSA 135.86, QED 0.58
Compound (SMILES): COCCNC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: QVYATTCBDFYGGI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.46, ALogP 2.38, HBA 5, HBD 2, PSA 76.12, QED 0.54
Compound (SMILES): O=S(=O)(NCc1cccnc1)c1ccc2ccccc2c1
InChIKey: GDXZZZYRDKHRPZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 298.37, ALogP 2.71, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): Cc1cccc(-n2nc(C)c3c(C(=O)O)cc(-c4cccs4)nc32)c1
InChIKey: PBZXIZFRCFFCPV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.42, ALogP 4.46, HBA 5, HBD 1, PSA 68.01, QED 0.59
Compound (SMILES): CSCCC(CO)NC(=O)OCc1ccccc1
InChIKey: QMBHBNHURNGTAS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 269.37, ALogP 2.03, HBA 4, HBD 2, PSA 58.56, QED 0.79
Compound (SMILES): COc1cccc(Cn2cccc(NC(=O)Nc3ccc(C#N)cc3)c2=O)c1
InChIKey: XQRNRUMWSANZJE-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 374.4, ALogP 3.42, HBA 5, HBD 2, PSA 96.15, QED 0.72
Compound (SMILES): O=C(CNCCCO)Nc1cc(C(F)(F)F)cc(NC(=O)CNCCCO)c1Cl
InChIKey: CVDBWZAOYMPODP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 440.85, ALogP 1.18, HBA 6, HBD 6, PSA 122.72, QED 0.27
Compound (SMILES): CCOCc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1
InChIKey: XCGLCFAUJIHSHM-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 323.37, ALogP 2.34, HBA 7, HBD 1, PSA 82.57, QED 0.84
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccc(Cl)cc1
InChIKey: KSLZSPRUTHUAOA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 290.82, ALogP 3.87, HBA 1, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: OHMQYISSTLMOIO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 287.28, ALogP 2.91, HBA 6, HBD 1, PSA 94.36, QED 0.52
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCOCC3)c(N)c2)cc(C(=O)OC)c1
InChIKey: MULFGDMOALMTRS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.49, ALogP 1.48, HBA 9, HBD 2, PSA 137.26, QED 0.5
Compound (SMILES): CC(C)c1nc(SCC(=O)N2c3ccccc3CC2C)c2ccccc2n1
InChIKey: PHSBPVWYMAHSKV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.51, ALogP 4.82, HBA 4, HBD 0, PSA 46.09, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCCC1)NC1CCCCC1
InChIKey: LIBKCWSTNJMFGU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.44, ALogP 3.77, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): c1csc(Cn2c(-c3cccs3)nc3ccccc32)c1
InChIKey: MGYSLLZLRSVTRM-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 296.42, ALogP 4.87, HBA 4, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccc(C)cc2)c1
InChIKey: PNBOSZDDTHKWTR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 459.62, ALogP 3.42, HBA 5, HBD 2, PSA 84.99, QED 0.66
Compound (SMILES): COc1cccc(N(CC(=O)NC(C)c2ccccc2)S(C)(=O)=O)c1
InChIKey: YWXSPFLPHPVAFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.45, ALogP 2.34, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: CVVQRUZSFXKRTD-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 450.5, ALogP 3.6, HBA 10, HBD 1, PSA 111.56, QED 0.43
Compound (SMILES): COc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)C)n1
InChIKey: LDWXODIFUNKRCZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.31, ALogP 2.35, HBA 8, HBD 2, PSA 115.1, QED 0.62
Compound (SMILES): Cc1ccc(C2(O)C[N+](c3ccccc3)=C3SCCN32)cc1.[Br-]
InChIKey: XGPFBRJDZGGMMP-UHFFFAOYSA-M
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 311.43, ALogP 2.9, HBA 3, HBD 1, PSA 26.48, QED 0.86
Compound (SMILES): COC(=O)c1sc2nc(N)c(C#N)cc2c1N
InChIKey: RFKNSEKFYDLWHZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 248.27, ALogP 1.12, HBA 7, HBD 2, PSA 115.02, QED 0.73
Compound (SMILES): Cc1ccc(-c2cnc(-c3ccccc3C(=O)O)o2)cc1
InChIKey: QHDXXCCWUXBCLN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.3, ALogP 4.02, HBA 3, HBD 1, PSA 63.33, QED 0.79
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1
InChIKey: IAERJVIDIQYXIU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.28, ALogP 3.03, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): COc1ccc(Nc2oc(-c3cccs3)nc2C#N)cc1
InChIKey: MZSOJYOJJGGDCM-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 297.34, ALogP 4.03, HBA 6, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): COc1cc(CN(C(S)=NCC(=O)NC2CC2)C2CCCC2)cc(OC)c1OC
InChIKey: ZNJMKBIJENBETE-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.56, ALogP 3.02, HBA 5, HBD 2, PSA 72.39, QED 0.36
Compound (SMILES): CN1C(=O)/C(=C\c2cc(Br)cs2)c2ccccc21
InChIKey: BOPYVRQHUDEGFS-GHXNOFRVSA-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 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.21, ALogP 4.03, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): Cc1nn(C(C)C(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1[N+](=O)[O-]
InChIKey: LNYQUYPXZBOLJO-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.44, ALogP 3.42, HBA 7, HBD 1, PSA 113.85, QED 0.65
Compound (SMILES): Cn1cc(Cl)cc(C(=O)Nc2ccccc2)c1=O
InChIKey: BKTMRSFNWPHMAS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.7, ALogP 2.29, HBA 3, HBD 1, PSA 51.1, QED 0.9
Compound (SMILES): Cc1ccc(-n2nnnc2-c2cnc3ccc(Cl)cc3c2-c2ccccc2)cc1
InChIKey: YJTSVFGQLIKLGN-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.87, ALogP 5.51, HBA 5, HBD 0, PSA 56.49, QED 0.4
Compound (SMILES): CCC(=O)N(C1=C(NC(C)C)C(=O)c2ccccc2C1=O)C(C)C
InChIKey: AZNCPCJYSLBFHV-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 328.41, ALogP 2.92, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=c1c2ccccc2nc2c3ccccc3c(NCCO)nn12
InChIKey: GCHMICOBJHIIAI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.33, ALogP 1.8, HBA 6, HBD 2, PSA 79.52, QED 0.45
Compound (SMILES): CCCCN(C(=O)CSc1nncn1-c1ccccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: DSNAAYKSTSMVCY-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 535.63, ALogP 2.68, HBA 10, HBD 2, PSA 141.13, QED 0.28