lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2nc(CO)c(C(=O)NCc3cccnc3)n2)cc1
InChIKey: WTJKZONXGYUEKP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 1.39, HBA 6, HBD 2, PSA 92.93, QED 0.74
Compound (SMILES): Cc1cc(C)c2nc(SCC(=O)Nc3cc(C)on3)c(C#N)cc2c1
InChIKey: HKWBFHAZJZZNBW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.42, ALogP 3.75, HBA 6, HBD 1, PSA 91.81, QED 0.72
Compound (SMILES): CCc1cccc2c1NC1(CCCC1)CC2C.Cl
InChIKey: MSKKZISIIBYYFM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.37, ALogP 4.48, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)N(C)Cc2ccccc2)ccc1O
InChIKey: ITBNJSJZLXRQQZ-PKNBQFBNSA-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  35180 nM (pChEMBL 4.453999996185303)
Descriptors: MW 355.39, ALogP 2.62, HBA 5, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1
InChIKey: SDGKUVSVPIIUCF-KNVOCYPGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 113.2, ALogP 1.54, HBA 1, HBD 1, PSA 12.03, QED 0.5
Compound (SMILES): O=c1c2ccccc2n2c(-c3cccc(Cl)c3)nnc2n1Cc1ccccc1
InChIKey: AJGGHJDEMDXYEJ-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 386.84, ALogP 4.41, HBA 5, HBD 0, PSA 52.19, QED 0.46
Compound (SMILES): O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MHWMEEDUYDWISR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.56, ALogP 3.91, HBA 7, HBD 0, PSA 57.5, QED 0.56
Compound (SMILES): c1ccc(CSc2nnnn2-c2cccc3ccccc23)nc1
InChIKey: NCICTBGFMGRHNY-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 319.39, ALogP 3.5, HBA 6, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1
InChIKey: IWRBOSDNUAHIGX-HSTJUUNISA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.52, ALogP 2.73, HBA 5, HBD 2, PSA 114.09, QED 0.49
Compound (SMILES): Cn1c(NCCN2CCOCC2)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIKey: PYPPXYLGRBYOEH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 432.91, ALogP 0.88, HBA 9, HBD 1, PSA 86.32, QED 0.62
Compound (SMILES): CCc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1
InChIKey: CYEZBSNZLSNQJE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.41, ALogP 3.96, HBA 6, HBD 1, PSA 78.27, QED 0.57
Compound (SMILES): O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/Nc1ccc(N2CCOCC2)cc1
InChIKey: JVRMZNBFWYFGKU-QGOAFFKASA-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 487.38, ALogP 3.03, HBA 6, HBD 2, PSA 73.91, QED 0.39
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)c1
InChIKey: DTDPQGNAMCSBKH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 388.47, ALogP 3.1, HBA 7, HBD 2, PSA 97.12, QED 0.48
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)N1CCC2(CC1)OCCO2
InChIKey: GJTSNVPVFKGQGH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.24, ALogP 2.52, HBA 4, HBD 0, PSA 55.84, QED 0.82
Compound (SMILES): CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c(Cl)c1OC
InChIKey: YGHPHDOPAVSMDW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.24, ALogP 3.31, HBA 5, HBD 0, PSA 61.19, QED 0.85
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccccc3)c(SC3CCOC3=O)nc2s1
InChIKey: WFNPWWJXOGVHFL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.5, ALogP 3.48, HBA 7, HBD 0, PSA 61.19, QED 0.5
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2nc3c(s2)CCCC3)n1
InChIKey: CCFQODPAJPKBPB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.44, ALogP 2.56, HBA 7, HBD 2, PSA 88, QED 0.66
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1
InChIKey: NZDAEABCEMBMGU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.48, ALogP 2.28, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): CC(=NC(S)=Nc1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: HHILCKLECZUKQQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.49, ALogP 3.62, HBA 3, HBD 2, PSA 70.89, QED 0.5
Compound (SMILES): O=C(Cc1ccc(F)cc1)NCC1CCCO1
InChIKey: RZJRHKVMSWZDKP-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 237.27, ALogP 1.66, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cc1ccsc1C(=O)C1CCCN(Cc2cccn2-c2ccc(Cl)cn2)C1
InChIKey: OLGYMRUNUSMBEB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.95, ALogP 4.99, HBA 5, HBD 0, PSA 38.13, QED 0.57
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccccc3-c3ccccc3)CC2)c1
InChIKey: UDPDSZFJZSJCLB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.63, ALogP 4.3, HBA 4, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): NC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1
InChIKey: HCPKFMBBCGITEV-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 397.48, ALogP 3.79, HBA 5, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): Oc1nc(N2CCc3ccccc32)nc2c1CCCC2
InChIKey: BHDGRDALEFNADO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.33, ALogP 2.76, HBA 4, HBD 1, PSA 49.25, QED 0.86
Compound (SMILES): N#C/C(=C\c1c(Cl)cccc1Cl)c1nn(-c2ccccc2)c(-n2cccc2)c1C#N
InChIKey: SOKRXKGIYCCWKK-DTQAZKPQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.3, ALogP 5.91, HBA 5, HBD 0, PSA 70.33, QED 0.38
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1OC
InChIKey: YSSLOFDFZBTULG-NQCCGESRSA-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 385.46, ALogP 4.44, HBA 6, HBD 1, PSA 77.35, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1.Cl
InChIKey: OPCGGNKIHWXVFI-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 529.58, ALogP 5.26, HBA 4, HBD 1, PSA 69.72, QED 0.5
Compound (SMILES): CCOc1ccc(NC(S)=NCCCc2ccccc2)cc1
InChIKey: SSCACFNNUBRQSY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.45, ALogP 4.42, HBA 2, HBD 2, PSA 33.62, QED 0.34
Compound (SMILES): Cc1ccc2cc(CN(C(=O)c3ccco3)c3ccccc3C)c(O)nc2c1
InChIKey: HERBSDRNILRYIV-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 372.42, ALogP 5, HBA 4, HBD 1, PSA 66.57, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2ccco2)cc1
InChIKey: HRXAZWKVEGAJDH-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 357.44, ALogP 3.88, HBA 7, HBD 0, PSA 70.15, QED 0.49
Compound (SMILES): COC(=O)c1ccc(N2CCOCC2)c(NC(=O)Nc2cccc(OC)c2)c1
InChIKey: UPWSDFWZYIXSHG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.42, ALogP 2.96, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): O=C(c1ccc(CSc2nc3ccncc3n2Cc2ccccc2F)cc1)N1CCCCC1
InChIKey: UOXFYYCZSQOYNV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.58, ALogP 5.54, HBA 5, HBD 0, PSA 51.02, QED 0.35
Compound (SMILES): O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCC2(CC1)OCCO2
InChIKey: NZEOPECXSOYROA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.43, ALogP 3.29, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): CCN(CC)c1ccc2c(c1)C(=O)N(C)C2=O
InChIKey: FHEQNAQJMRIYTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 232.28, ALogP 1.76, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): COc1ccc(Cc2noc(-c3ccc(OC)c(OC)c3)n2)cc1OC
InChIKey: PNDZMKGAZPUNES-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.38, ALogP 3.36, HBA 7, HBD 0, PSA 75.84, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1
InChIKey: LHCSYMUVHQPYSO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.9, ALogP 2.45, HBA 5, HBD 1, PSA 83.55, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1
InChIKey: GELVRKIRAGHSMD-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 356.38, ALogP 3.46, HBA 4, HBD 1, PSA 68.17, QED 0.6
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CN(c1ccc(-c3ccccc3)cc1)C2
InChIKey: OODCRTMCPAPUAI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.47, ALogP 4.69, HBA 3, HBD 0, PSA 36.69, QED 0.67
Compound (SMILES): O=C(COC(=O)c1ccccc1Br)NCCN1C(=O)CSC1=O
InChIKey: TVXNRBFBPVPZFJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.24, ALogP 1.42, HBA 6, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)cc2c1
InChIKey: VYJCEZBNXNZBJZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.56, ALogP 3.95, HBA 9, HBD 1, PSA 89.19, QED 0.47
Compound (SMILES): NC(=O)CCn1c(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2[n+]1[O-]
InChIKey: WWGLGPKEOMZMNA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.32, ALogP 1.29, HBA 6, HBD 1, PSA 135.17, QED 0.23
Compound (SMILES): CCOc1c(Cl)cc(CNCc2ccccn2)cc1OC.Cl
InChIKey: XSWGTOQAFSXJFR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 306.79, ALogP 3.43, HBA 4, HBD 1, PSA 43.38, QED 0.85
Compound (SMILES): CCOC(=O)C1Cn2c(nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)S1
InChIKey: FPALGZOTQIOPFX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.49, ALogP 3.32, HBA 6, HBD 0, PSA 61.19, QED 0.59
Compound (SMILES): O=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: QWNSATRMBUDLEJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.37, ALogP 3.14, HBA 4, HBD 1, PSA 53.01, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: SGSVTCJUBQIDLH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  66.7 nM (pChEMBL 7.176000118255615)
Descriptors: MW 336.48, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CNCCCOc1cccc(Oc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: KZFZOQJNDXFCTB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.33, ALogP 3.47, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): CCc1ccc(NC(=O)c2nnc(O)c3ccccc23)cc1
InChIKey: ACWMJNRVNKFXFO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.33, ALogP 3.15, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CC1=N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)cc1Cl
InChIKey: ZVLVXVRUAOCSCZ-OVCLIPMQSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 376.2, ALogP 4.71, HBA 4, HBD 0, PSA 75.81, QED 0.44
Compound (SMILES): Fc1ccc(OCc2nc3ccccc3s2)cc1
InChIKey: GZMQQWYPROCOSE-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 259.31, ALogP 4.01, HBA 3, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): COCc1cc(C)nc(Nc2ccccc2C)c1C#N
InChIKey: IMDGJVXCNFBHOK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.33, ALogP 3.46, HBA 4, HBD 1, PSA 57.94, QED 0.92
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)no2)cc1
InChIKey: WUTOMWQZPOYRFL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.45, ALogP 4.39, HBA 4, HBD 0, PSA 55.57, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccco2)=N[C@H]1c1ccc(Br)cc1
InChIKey: TVVIMNIYHNPWFE-QHCPKHFHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 494.39, ALogP 5.19, HBA 6, HBD 1, PSA 67.07, QED 0.48
Compound (SMILES): CC(C)c1csc(CN2CCC(CO)(Cc3ccccc3)CC2)n1
InChIKey: RSBJAYPPHDKCLS-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 344.52, ALogP 4.08, HBA 4, HBD 1, PSA 36.36, QED 0.86
Compound (SMILES): CCNC(=O)Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIKey: RSCCFTWPPWCRIO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.34, ALogP 2.34, HBA 4, HBD 2, PSA 76.02, QED 0.78
Compound (SMILES): Cc1cc2c(cc1C)N(C(=O)CSC1=NCCS1)C(C)(C)c1ssc(=S)c1-2
InChIKey: GJSWAGLSUUXISU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.72, ALogP 6.24, HBA 7, HBD 0, PSA 32.67, QED 0.4
Compound (SMILES): Cc1nn(C)cc1N1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIKey: AAMQSXQCUWRKJL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 306.33, ALogP 2.26, HBA 5, HBD 1, PSA 81.22, QED 0.55
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccccc3C)ncn2)cn1
InChIKey: JFNIWYDWIJDILQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.36, ALogP 3.16, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): c1ccc(N2CC[C@@]3(CCCNC3)C2)nc1
InChIKey: LGAFOJWLXLMHLW-CYBMUJFWSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 217.32, ALogP 1.66, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): O=C1CCN(S(=O)(=O)c2ccccc2)N1
InChIKey: SFRUXVFIUOZPQP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.26, ALogP 0.11, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c1
InChIKey: TZLQLUFEFRUYBI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.44, ALogP 3.49, HBA 5, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCN(C/C=C/c4ccccc4)CC3)c2cc1O
InChIKey: NHRRIBVIKCYWCH-VMPITWQZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.48, ALogP 3.64, HBA 5, HBD 1, PSA 56.92, QED 0.67
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: PYZOOCLHHPPUGM-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 17154.84 nM (pChEMBL 4.769999980926514)
Descriptors: MW 329.22, ALogP 3.84, HBA 2, HBD 1, PSA 46.17, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(N(C)C)cc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1
InChIKey: UAFSDYKACDJYMW-TTYMUKSTSA-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 466.63, ALogP 6.34, HBA 3, HBD 0, PSA 32.78, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CCc1ccccc1-2
InChIKey: OQLAAWHUAYKEBO-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 237.3, ALogP 3.41, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(C1CC1)N1CCN=C1SCc1cccc(F)c1
InChIKey: IDJDZSAMQSDSRY-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 = 10 nM (pChEMBL 8)
Descriptors: MW 278.35, ALogP 2.67, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): CCC1CN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)CC2)c2cc(Cl)ccc2O1
InChIKey: GQPBDXGJYKPGIC-CSKARUKUSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 574.07, ALogP 5.55, HBA 6, HBD 0, PSA 92.95, QED 0.38
Compound (SMILES): Cc1sc2nc(C(C)C)nc(SCC(=O)N3c4ccccc4CC3C)c2c1C
InChIKey: NTVCDECUKOOWHJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.6, ALogP 5.5, HBA 5, HBD 0, PSA 46.09, QED 0.42
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc(Br)cc1
InChIKey: CPRJNMMFZJRQGO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.22, ALogP 2.15, HBA 3, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)cc1OC
InChIKey: DUDGEPOTHLFOPP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.49, ALogP 2.75, HBA 8, HBD 0, PSA 82.37, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Br)c2C)no1
InChIKey: KXVDTHLSYOSGKN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.18, ALogP 2.58, HBA 7, HBD 1, PSA 116.09, QED 0.62
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1sc(Cl)nc1-c1ccccc1
InChIKey: XIUPPQHWJNAONM-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 350.78, ALogP 4.99, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)c1
InChIKey: CXATUVRNGQDEMZ-XMHGGMMESA-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 362.45, ALogP 4.47, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1
InChIKey: QNZVYNNESTWZBU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.35, ALogP 2.92, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)c1ccccc1
InChIKey: WGSBEPYBKQIAQL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 288.35, ALogP 4.62, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): CCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Br-]
InChIKey: SVDISKQXPSJSLP-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.53, ALogP 3.64, HBA 3, HBD 0, PSA 35.53, QED 0.37
Compound (SMILES): CCOc1c(Br)cc(C2CC(=O)Nc3cc(OC)c(OC)cc32)cc1OC
InChIKey: VWYFMXLXHAECTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.3, ALogP 4.35, HBA 5, HBD 1, PSA 66.02, QED 0.73
Compound (SMILES): O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1cccs1
InChIKey: RNFCDAVLOATCEH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.38, ALogP 4.74, HBA 5, HBD 0, PSA 56.51, QED 0.3
Compound (SMILES): CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccnc2)cc1
InChIKey: OIVYPJNWXDECMY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.6, ALogP 5.71, HBA 3, HBD 2, PSA 53.18, QED 0.34
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1
InChIKey: OKWDYJUFZPMIIC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 396.38, ALogP 1.53, HBA 7, HBD 2, PSA 118.35, QED 0.68
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: JUJOJHVPQCVOEB-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 499.88, ALogP 6.07, HBA 5, HBD 1, PSA 81.18, QED 0.34
Compound (SMILES): CCCCC(=O)Nc1nc2c(OC)cc([N+](=O)[O-])cc2s1
InChIKey: HWVJPAXZJSPZIK-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 309.35, ALogP 3.34, HBA 6, HBD 1, PSA 94.36, QED 0.65
Compound (SMILES): c1ccc(Cn2nnc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc32)cc1
InChIKey: FKKAMXNRHZMICI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.48, ALogP 2.32, HBA 9, HBD 0, PSA 81.43, QED 0.48
Compound (SMILES): Cc1ccccc1C(OCCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIKey: YESYPKIBFTTXAQ-BTJKTKAUSA-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 325.5, ALogP 5.22, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): COc1cc(-c2nc(Cc3ccccc3Cl)no2)cc(OC)c1OC
InChIKey: FKRPSSAYNWDTIM-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 360.8, ALogP 4.01, HBA 6, HBD 0, PSA 66.61, QED 0.66
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2nnc3n2CCS3)cc1
InChIKey: SCZCCLLRPKGGNC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.4, ALogP 2.82, HBA 6, HBD 1, PSA 69.04, QED 0.83
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccc(Cl)cc2)c1
InChIKey: KKTQXVLRARBBCA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.88, ALogP 3.79, HBA 6, HBD 1, PSA 81.7, QED 0.7
Compound (SMILES): COc1ccccc1-n1c(C)c(C(=O)O)c2cc(OC)c3ccccc3c21
InChIKey: IQBONHKOCWEXPI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.4, ALogP 4.81, HBA 4, HBD 1, PSA 60.69, QED 0.57
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIKey: XLPBGQOASFVLIF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.38, ALogP 3.72, HBA 5, HBD 2, PSA 62.83, QED 0.65
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: FAEIIJMDTCSXCJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.45, ALogP 3.41, HBA 7, HBD 0, PSA 79.13, QED 0.45
Compound (SMILES): C=CCC(=O)N1CCCC(CCC(=O)NCc2ccccc2F)C1
InChIKey: FNJQSKMYOZWQNY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.42, ALogP 3.04, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCCC1=CCCCC1
InChIKey: AWMWIHBPICIQEQ-VAWYXSNFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.39, ALogP 3.72, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2
InChIKey: QUAPPCXFYKSDSV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2cccc(Cl)c2Cl)s1.[Cl-]
InChIKey: NRIAUTKQHZAHMU-UHFFFAOYSA-M
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 443.38, ALogP 6.45, HBA 4, HBD 1, PSA 38.03, QED 0.36