lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: ZUBPUHSFDONZHL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 502.98, ALogP 3.18, HBA 7, HBD 1, PSA 109.85, QED 0.6
Compound (SMILES): COc1cc(-c2nnc(COC(=O)c3cc(C)nc4ccc(C)cc34)o2)cc(OC)c1OC
InChIKey: QIBQSEUNKPXDNJ-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 449.46, ALogP 4.28, HBA 9, HBD 0, PSA 105.8, QED 0.38
Compound (SMILES): Nc1cnn(Cc2ccccc2F)c1
InChIKey: MOBHPISBSWMGDW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 191.21, ALogP 1.65, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)[C@H](c3ccccc3)[C@H]2C1
InChIKey: PFPORCXOCGBIOO-MYFVLZFPSA-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 315.38, ALogP 2.04, HBA 5, HBD 1, PSA 100.63, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: YCZQZANJWBPVQY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.41, ALogP 3.19, HBA 4, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): Nc1ccc2nc(N3CCOCC3)sc2c1
InChIKey: XNMBVXZHRNOPKG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.31, ALogP 1.72, HBA 5, HBD 1, PSA 51.38, QED 0.76
Compound (SMILES): Cc1cccc(NC(S)=NCC2CCCO2)c1
InChIKey: AJWMKLWNNYDADX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.37, ALogP 2.87, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C3CC3)C2SC1
InChIKey: NUOQPJBWTMYGPF-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  17673 nM (pChEMBL 4.752999782562256)
Descriptors: MW 581.37, ALogP 2.23, HBA 8, HBD 2, PSA 130.83, QED 0.35
Compound (SMILES): CC(=O)N1CC[n+]2c(-c3ccc(Cl)cc3Cl)csc21.[Br-]
InChIKey: WRXVVRZKCYEMAF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 314.22, ALogP 3.38, HBA 2, HBD 0, PSA 24.19, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)cc1OC
InChIKey: ONVUWYVNTHPDQB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.47, ALogP 3.39, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): Cc1cc2c(C)c(C)c(O)nc2cc1N
InChIKey: GSPDIHHLHQTKJB-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 202.26, ALogP 2.45, HBA 3, HBD 2, PSA 59.14, QED 0.64
Compound (SMILES): COc1ccc(OC)c(-c2oc3ccccc3c(=O)c2O)c1
InChIKey: XKHRVIACZOQQNZ-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 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): OC(COc1cccc2ccccc12)CN1CCN(c2ccccc2Cl)CC1
InChIKey: DYMSKKWHGDKENB-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 396.92, ALogP 4.06, HBA 4, HBD 1, PSA 35.94, QED 0.68
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1OC
InChIKey: JQIMYISFGQJWOB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.43, ALogP 2.39, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): COc1cc(C(=O)NNC(=S)NC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: NYZZWGYUTMQFAZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.44, ALogP 1.39, HBA 8, HBD 3, PSA 116.38, QED 0.48
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2cc3c4c(c2)CCCN4CCC3)C1=O
InChIKey: UOMISYZJBCMESV-VBKFSLOCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 2.03, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): CCCCC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: PKDBJQVAKGZSDL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.43, ALogP 3.63, HBA 6, HBD 1, PSA 90.93, QED 0.54
Compound (SMILES): CCc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: FXQLKLZWEUEWLA-KPKJPENVSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.42, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2nc1O)OCO3)N1CCN(C)CC1
InChIKey: BULXYUHFKKZFJT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.52, ALogP 2.14, HBA 10, HBD 1, PSA 101.66, QED 0.64
Compound (SMILES): N#Cc1c2c(c(NCc3cccnc3)n3c1nc1ccccc13)CCC2
InChIKey: GYVDMWVPDNIPMH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.4, ALogP 3.85, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): CNC(=O)c1ccc(-c2nc(-c3ccccc3)cs2)cc1
InChIKey: UKYQDZNWUGZHPW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.38, ALogP 3.84, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cc1ccc2nc(N3CCN(c4ccccc4F)CC3)c(C=O)c(=O)n2c1
InChIKey: AGCRGQIAFWJRJD-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 366.4, ALogP 2.28, HBA 6, HBD 0, PSA 57.92, QED 0.67
Compound (SMILES): COc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1ccccc1OC
InChIKey: VCUKLUJYKUXHKQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.38, ALogP 2.93, HBA 5, HBD 3, PSA 105.34, QED 0.62
Compound (SMILES): Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1O
InChIKey: JJLRNDZGVDNUOM-BOPFTXTBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.41, ALogP 3.05, HBA 6, HBD 2, PSA 104.78, QED 0.51
Compound (SMILES): CCC1CCCCN1C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1
InChIKey: BIUMLBUGXTXQEP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.47, ALogP 4.83, HBA 4, HBD 0, PSA 55.57, QED 0.64
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1Cl
InChIKey: ROFBEVYETQDKCL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.83, ALogP 5.66, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COc1ccc(OC)c(Nc2cc(C)nc3nc(C)nn23)c1
InChIKey: KFLMUUJHXSIBML-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.33, ALogP 2.5, HBA 7, HBD 1, PSA 73.57, QED 0.8
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: LGUKCQFNXGAKBM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.53, ALogP 4.56, HBA 5, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Nn1c(-c2cccs2)nc2ccccc2c1=O
InChIKey: BRLJFIUPLZUQSV-ZHACJKMWSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.88, ALogP 4.56, HBA 5, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): CN1c2ccccc2C(O)=C(C(S)=Nc2ccc(F)c(Cl)c2)S1(=O)=O
InChIKey: LXMFPEBNMMSROW-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 398.87, ALogP 4.15, HBA 4, HBD 2, PSA 69.97, QED 0.45
Compound (SMILES): Fc1cc(F)cc(NC(=S)N2CCC(c3ccccc3)C2)c1
InChIKey: JOTVELZBXPTAKS-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 318.39, ALogP 4.15, HBA 1, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCCC4)c23)cc1
InChIKey: JZVAMPSVLXLRKR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.4, ALogP 3.97, HBA 5, HBD 1, PSA 62.91, QED 0.7
Compound (SMILES): Nc1nc(SCC(=O)OCc2ccccc2)nc(O)c1NC(=O)c1ccco1
InChIKey: UAUHDIRBZHZIHV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.42, ALogP 2.45, HBA 9, HBD 3, PSA 140.57, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCN(Cc3ccccc3)CC2)c1.Cl
InChIKey: RVJHISSRTZMGQR-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  84780 nM (pChEMBL 4.072000026702881)
Descriptors: MW 458.63, ALogP 2.78, HBA 5, HBD 1, PSA 72.96, QED 0.63
Compound (SMILES): S=C(NCc1cccc(Cl)c1)NC1CCCCC1
InChIKey: PNDUOZGTYKDOAF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.84, ALogP 3.64, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)N3CCN(C)CC3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: DUYBAPHHWQNFIU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.52, ALogP 2.79, HBA 7, HBD 0, PSA 73.24, QED 0.57
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1ccc(Br)cc1
InChIKey: XSLSGOLVFOCOGT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.34, ALogP 4.9, HBA 4, HBD 2, PSA 76.66, QED 0.52
Compound (SMILES): Nc1nc(-c2ccccn2)nc(N)c1Cc1c(F)cccc1Cl
InChIKey: KTFNZBKMYDBHNZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.77, ALogP 3.09, HBA 5, HBD 2, PSA 90.71, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2csc(NNC(=O)c3ccc(Br)cc3)n2)cc1
InChIKey: RNCKVWICHWFBNB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.27, ALogP 4.2, HBA 5, HBD 2, PSA 77.81, QED 0.64
Compound (SMILES): COC(=O)/C=C1/SC(NNC(=O)c2ccc(Cl)cc2Cl)=NC1=O
InChIKey: SIAVRLCOOYZBLX-WEVVVXLNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.21, ALogP 1.91, HBA 6, HBD 2, PSA 96.86, QED 0.47
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)c[nH]1)Nc1cccc(O)c1
InChIKey: URNPINJQZFZQSL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.39, ALogP 3.51, HBA 4, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): Cc1ccc2cc(CN(C(=O)c3cccs3)c3ccccc3)c(O)nc2c1
InChIKey: PIXCFJCUHPXEMZ-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 374.46, ALogP 5.16, HBA 4, HBD 1, PSA 53.43, QED 0.54
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1
InChIKey: TVESETFNIXQWTF-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 353.4, ALogP 3.89, HBA 6, HBD 2, PSA 72.48, QED 0.74
Compound (SMILES): Cc1ccc(CN2CCc3c(OCc4ccc(F)cc4)cccc3C2=O)cc1
InChIKey: TVAPJTSMQSBIAD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.44, ALogP 4.91, HBA 2, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccccc1Cl
InChIKey: NIQANWYLZAOWCD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.13, ALogP 4.25, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccco2)nc1
InChIKey: FBWGPENBYWVVFF-FNORWQNLSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 228.25, ALogP 2.63, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): O=C(Oc1ccc(Br)cc1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: OZOVPMZMGAQLAR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.2, ALogP 3.55, HBA 3, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): Cn1c(=O)c(Oc2ccc(Cl)cc2)c(O)c2ccccc21
InChIKey: DMNQSSKXIXKVFD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.73, ALogP 3.69, HBA 4, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): O=C1NC(=O)C(=Cc2c[nH]nc2-c2ccccc2)C(=O)N1
InChIKey: SJGFAECUVZOYEU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.26, ALogP 0.83, HBA 4, HBD 3, PSA 103.95, QED 0.56
Compound (SMILES): Cc1cc(C)nc(N2N=C(CSc3ccc(Cl)cc3)CC2=O)n1
InChIKey: FQMPDGPPPMKEGJ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 346.84, ALogP 3.63, HBA 5, HBD 0, PSA 58.45, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1
InChIKey: FCIITABMFYTNAB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.46, ALogP 5.16, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): N#CCSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2
InChIKey: SWACGRXYUNHHOO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.41, ALogP 3.88, HBA 4, HBD 0, PSA 60.47, QED 0.63
Compound (SMILES): Cc1nc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2s1
InChIKey: MPKVGBHARGWCPR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 421.57, ALogP 3.71, HBA 6, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: GZLZCHMVYKPCEN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.33, ALogP 2.18, HBA 6, HBD 0, PSA 80.16, QED 0.5
Compound (SMILES): Cc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: YXGCUBWJCQFYKS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.53, ALogP 4.05, HBA 8, HBD 1, PSA 95.86, QED 0.42
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)cc1Cl)c1ccncc1
InChIKey: ZPJZBAXFJIEXDC-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 341.22, ALogP 3.02, HBA 3, HBD 3, PSA 66.05, QED 0.58
Compound (SMILES): Cc1cnc(NCCc2ccccc2)s1
InChIKey: XNYRJUSVIKOJKQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.32, ALogP 3.11, HBA 3, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): O=C(Nc1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1)c1ccccc1
InChIKey: IJTKWMOSZGXHMI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.91, ALogP 6.46, HBA 4, HBD 2, PSA 54.02, QED 0.4
Compound (SMILES): O=C(CSc1nc2cccnc2n1Cc1ccccc1)NCc1ccco1
InChIKey: GNUCOEDJPTVHKP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.46, ALogP 3.48, HBA 6, HBD 1, PSA 72.95, QED 0.5
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2)c(-n2nc3ccccc3n2)c1
InChIKey: ILOVXTYBYWSMBS-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 392.85, ALogP 4.4, HBA 5, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C
InChIKey: TWJLXCLGVKSOFN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 312.37, ALogP 2.02, HBA 5, HBD 1, PSA 68.4, QED 0.75
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(S)n2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: FDXBEFLZXJUCQJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 514.46, ALogP 3.82, HBA 7, HBD 2, PSA 97.19, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC(=NNC(=O)c2ccc(O)cc2)CC1
InChIKey: CQGNZHFZOKPMSK-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 305.33, ALogP 1.73, HBA 5, HBD 2, PSA 91.23, QED 0.83
Compound (SMILES): CCCCC1(C)Nc2ccccc2-c2nc3ccccc3n21
InChIKey: NHGLRJZOSKWTRG-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 291.4, ALogP 4.99, HBA 3, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): CC(C)c1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: NVSDZAXQOIMJKJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.58, ALogP 1.59, HBA 9, HBD 0, PSA 93.33, QED 0.41
Compound (SMILES): O=C(NNc1nc2ccc(F)cc2s1)c1cccc(F)c1
InChIKey: IRFCCGMVHHEJMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.31, ALogP 3.33, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CC(=O)c1cccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1
InChIKey: TXTXRHWNRZUAPQ-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 340.4, ALogP 0.51, HBA 5, HBD 0, PSA 83.99, QED 0.73
Compound (SMILES): O=C(CSc1ncnc2ccccc12)Nc1ccc2c(c1)OCO2
InChIKey: HCPKRSGOJLQVIL-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 339.38, ALogP 3.09, HBA 6, HBD 1, PSA 73.34, QED 0.58
Compound (SMILES): CCOC(=O)N1CCN(c2c(F)cc3[nH]c(S)nc3c2Br)CC1
InChIKey: YKVJSGZRKACCKK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.28, ALogP 3.03, HBA 5, HBD 2, PSA 61.46, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1
InChIKey: FWLIFCIRLOPNMG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 15672 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.88, ALogP 4.46, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CCc1ccc(NC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1
InChIKey: ZWISHTUGZACZGD-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 330.39, ALogP 5.1, HBA 3, HBD 1, PSA 55.13, QED 0.57
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)c(C)c2O)c1-c1cnn(-c2ccccc2)c1
InChIKey: HTOYZTFBMWBZTC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.39, ALogP 3.96, HBA 5, HBD 3, PSA 86.96, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc2ncc(Br)cn2n1
InChIKey: OFOQRUGUYSEKGB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.16, ALogP 2.47, HBA 6, HBD 1, PSA 77.75, QED 0.76
Compound (SMILES): CN1C(=O)/C(=C/C=C2\SCCN2C)OC1=S
InChIKey: ATNVRFYYFGXEIH-VHOZIDCHSA-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 256.35, ALogP 1.16, HBA 5, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): CCCS(=O)(=O)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O
InChIKey: ARFPHVDAZTXBES-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 327.41, ALogP 1.45, HBA 5, HBD 0, PSA 83.76, QED 0.58
Compound (SMILES): CCOc1cccc2cc(C(=O)NCCC3=CCCCC3)c(=O)oc12
InChIKey: WNYLDQSBOGWQOX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3950 nM (pChEMBL 5.4029998779296875)
Descriptors: MW 341.41, ALogP 3.81, HBA 4, HBD 1, PSA 68.54, QED 0.64
Compound (SMILES): O=C(CSc1n[nH]c2c3cc(S(=O)(=O)N4CCOCC4)ccc3nc-2n1)Nc1ccc(F)c(F)c1
InChIKey: ZGVFWAQKEKZIRD-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 520.54, ALogP 2.49, HBA 8, HBD 2, PSA 130.17, QED 0.37
Compound (SMILES): Br.CCCn1c(=N)n(CC(=O)C(C)(C)C)c2ccccc21
InChIKey: BYUSRWLUPYGDOG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.38, ALogP 2.95, HBA 4, HBD 1, PSA 50.78, QED 0.91
Compound (SMILES): N#C/C(=C1/CCCCCN1)c1nc2ccccc2[nH]1
InChIKey: OEODOCTWHVAGMW-VAWYXSNFSA-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 252.32, ALogP 2.96, HBA 3, HBD 2, PSA 64.5, QED 0.77
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccco1
InChIKey: SKJKXHNGEREEAU-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 305.31, ALogP 0.93, HBA 5, HBD 4, PSA 103.6, QED 0.49
Compound (SMILES): CCCC(C)NC(=O)c1cccc(Oc2ccccc2)c1
InChIKey: BQZVQJPPWQAKCX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.37, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1ccc2c(c1)OCO2
InChIKey: ORVXHHYAJHYMCH-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 408.37, ALogP 3.06, HBA 7, HBD 2, PSA 116.1, QED 0.6
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CC1c1ccccc1
InChIKey: YJFAKJDQBVTXBU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 3.2, HBA 3, HBD 1, PSA 47.56, QED 0.95
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)CC3CCCO3)cc2c1
InChIKey: BMFGTCNGIBWFAW-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 478.53, ALogP 3.3, HBA 9, HBD 1, PSA 98.42, QED 0.39
Compound (SMILES): CCCCCCn1c(-c2ccco2)nc2oc3cc(OC)ccc3c(=O)c2c1=O
InChIKey: VUVJDBOLIWGREG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.43, ALogP 4.35, HBA 7, HBD 0, PSA 87.47, QED 0.34
Compound (SMILES): CN(C)S(=O)(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)c(F)c2)C1
InChIKey: XJDQHVLIKZOCPF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.48, ALogP 3.19, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(CC4CCCO4)c3nc12
InChIKey: XPXWHWPEIBBBCJ-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 catalytic domain overexpressed in Pichia pastoris using 4MU-(GlcNAc)2 as substrate after 30 mins by fluorescence based microplate reader analysis
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 444.5, ALogP 1.94, HBA 8, HBD 2, PSA 114.37, QED 0.46
Compound (SMILES): S=C(NCCc1ccccc1)NCC1CCCO1
InChIKey: OAZFWPCOKXTGSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.39, ALogP 1.87, HBA 2, HBD 2, PSA 33.29, QED 0.8
Compound (SMILES): O=C(NCc1cccs1)c1noc2c1CCCC2
InChIKey: COZSSXVMJMSTQW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.33, ALogP 2.54, HBA 4, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CCn1c(=O)c(C(=O)NNC(=O)c2ccccc2Cl)c(O)c2ccccc21
InChIKey: VGEMDDJFIFVZLI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.81, ALogP 2.46, HBA 5, HBD 3, PSA 100.43, QED 0.6
Compound (SMILES): Cn1c(-c2ccc(CN3CCCCC3)o2)nc2ccccc21
InChIKey: LAZKNAIDXUVRLT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.39, ALogP 3.82, HBA 4, HBD 0, PSA 34.2, QED 0.74
Compound (SMILES): O=C(Cc1sc(Nc2ccccc2)nc1-c1ccccc1)NCc1ccccn1
InChIKey: HXXRFJFHKPPBOF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.51, ALogP 4.81, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1c[nH]c2ccccc12
InChIKey: DQRTWXPZOLLNMT-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 446.58, ALogP 3.89, HBA 6, HBD 1, PSA 70.05, QED 0.46
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2cnc(SCCN3CCOCC3)n2CC2CCCO2)cc1
InChIKey: XYAAFAOPDOEUJL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.52, ALogP 3.15, HBA 6, HBD 0, PSA 39.52, QED 0.7