lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)OCCNc1cc(SCCC(=O)OC)c2nonc2c1[N+](=O)[O-]
InChIKey: IBWBJYBDNQFYOX-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 412.42, ALogP 2.54, HBA 11, HBD 1, PSA 146.69, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)C(Nc2cccc(C)c2)c2ccccc2)cc1
InChIKey: WRCXFULUOFBSED-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 330.43, ALogP 5.1, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl
InChIKey: GJGHBJCMOWRRSZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.96, ALogP 5.45, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): CSc1ncc(C(=O)Nc2ccccc2)cn1
InChIKey: HRVHCZHGJIJBBO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 245.31, ALogP 2.45, HBA 4, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)NCCOc2ccccc2Cl)cc1OC
InChIKey: RPHUEUCDERSMDV-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 406.87, ALogP 2.21, HBA 5, HBD 2, PSA 85.89, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1
InChIKey: TVKQCJOSXUESNX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.38, ALogP 3.33, HBA 8, HBD 3, PSA 128.23, QED 0.43
Compound (SMILES): COc1ccc(Nc2cccccc2=O)cc1
InChIKey: BSTMKBHGUSVLCI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 227.26, ALogP 2.8, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N
InChIKey: LJQUHLGVZYCMOX-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 388.38, ALogP 5.08, HBA 6, HBD 1, PSA 101.54, QED 0.49
Compound (SMILES): COc1cccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1
InChIKey: JVZDXVRMVIVYFQ-BQYQJAHWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 438.48, ALogP 2.6, HBA 7, HBD 1, PSA 92.45, QED 0.63
Compound (SMILES): CC1CCc2c(C(=O)NCc3cccnc3)csc2C1
InChIKey: YJFXQDAXABGSLD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.4, ALogP 3.2, HBA 3, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): CN1C(=O)/C(=C\C=C2/CCCN2C)N(C)C1=S
InChIKey: SXRPCRZFBUCPSR-KZZDLZNXSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.35, ALogP 1.17, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): CCOC(=O)c1sc2nc(SCC#N)n(CC3CCCO3)c(=O)c2c1C
InChIKey: AROQMQUSAJPVDY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.49, ALogP 2.74, HBA 9, HBD 0, PSA 94.21, QED 0.42
Compound (SMILES): COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)N3CCOCC3)cc12
InChIKey: ANWSDAMPCUAACX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.41, ALogP 2.12, HBA 7, HBD 0, PSA 79.23, QED 0.59
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccccc2)C3=O)cc1
InChIKey: ZHNFJGWXRYPAMQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.43, ALogP 2.16, HBA 6, HBD 2, PSA 137.92, QED 0.57
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nc3)[nH]c2cc1C
InChIKey: XRDOQFVKEXQRKF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.57, ALogP 3.91, HBA 6, HBD 1, PSA 95.33, QED 0.44
Compound (SMILES): Cc1cccc(-n2cnc(C(=O)NN=C(S)Nc3ccc(Cl)cc3)c2)n1
InChIKey: LZYDGSHJACEGJF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.87, ALogP 3.27, HBA 5, HBD 3, PSA 84.2, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(N)=S)c(=N)n(CCCN4CCOCC4)c3nc12
InChIKey: HSGJGKRYIUTTKS-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.52, ALogP 0.79, HBA 8, HBD 2, PSA 101.64, QED 0.47
Compound (SMILES): C[C@H]1CC[C@H]2C(=O)N3[C@H](c4ccccc4Br)[C@@H](C)CC[C@H]3C(=O)N2[C@@H]1c1ccccc1Br
InChIKey: YGMXIMZNJPPKHM-ZNVGPNBVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 560.33, ALogP 6.26, HBA 2, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): CCc1c(C(=O)Nc2cc(C)ccc2OC)[nH]c(C)c1C(C)=O
InChIKey: UJTMENQUUKHGGD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.39, ALogP 3.66, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): CC(c1ccccc1)n1c(S)nnc1-c1ccncc1
InChIKey: PHFZUAFDRUJDIE-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 282.37, ALogP 3.24, HBA 5, HBD 1, PSA 43.6, QED 0.75
Compound (SMILES): CC(C)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: AWMXVXSTGPACIP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.33, ALogP 2.63, HBA 4, HBD 1, PSA 36.75, QED 0.88
Compound (SMILES): COc1ccc(-c2csc3nc(C)nc(N4CCN(c5ccc(C(C)=O)cc5)CC4)c23)cc1OC
InChIKey: FRCWICPABOBUAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 488.61, ALogP 5.21, HBA 8, HBD 0, PSA 67.79, QED 0.35
Compound (SMILES): O=c1nc2n(Cc3ccccc3)c3ccccc3cc-2c(=O)[nH]1
InChIKey: HXUDVRBCISXVSU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.32, ALogP 2.24, HBA 4, HBD 1, PSA 67.75, QED 0.58
Compound (SMILES): COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)cc1
InChIKey: FAIMXTPBTXEZOU-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 449.65, ALogP 6.3, HBA 3, HBD 2, PSA 40.29, QED 0.33
Compound (SMILES): Cc1cccc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)n1
InChIKey: RWGMDOAOBUVNIK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.37, ALogP 4.3, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): O=C(c1cncc(Br)c1)N1CCc2ccccc2C1
InChIKey: XEEZVYYDKNALQL-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 317.19, ALogP 3.04, HBA 2, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)N1CCc2ccccc21
InChIKey: DWWDWWQVAVSXPZ-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 321.33, ALogP 2.76, HBA 4, HBD 0, PSA 59.75, QED 0.7
Compound (SMILES): CCCc1nnc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)o1
InChIKey: MKZWAKZWQDNCOB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35900 nM (pChEMBL 4.445000171661377)
Descriptors: MW 349.41, ALogP 2.93, HBA 7, HBD 1, PSA 94.32, QED 0.58
Compound (SMILES): COc1ccccc1Cn1c(=O)c2ccccc2n2c(Sc3ncnc4sccc34)nnc12
InChIKey: QQSHOLGUYIMNHQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 472.56, ALogP 4.26, HBA 10, HBD 0, PSA 87.2, QED 0.35
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cn1
InChIKey: FFSRUABGJBZTJM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.4, ALogP 1.6, HBA 5, HBD 1, PSA 92.26, QED 0.92
Compound (SMILES): COc1ccc(C2=CC(=O)CC(c3ccc(OC)cc3)C2)cc1
InChIKey: AGEKBMLRLTVUGG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.38, ALogP 4.23, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): Clc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1
InChIKey: HEDWETQQXGZNDG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.86, ALogP 4.28, HBA 4, HBD 0, PSA 19.37, QED 0.7
Compound (SMILES): COC(=O)c1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)oc1C
InChIKey: WICASHVWMLFYOL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.49, ALogP 5.19, HBA 7, HBD 0, PSA 78.11, QED 0.32
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(C)c(C)c3)CC2)cc1
InChIKey: LWFMHDQYLXSUTJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.59, ALogP 3.13, HBA 5, HBD 0, PSA 74.76, QED 0.5
Compound (SMILES): CCCn1c(C(=O)OC)cc2c1ccn2-c1ccc(F)cc1
InChIKey: DWGFNMRHMGURGK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.33, ALogP 3.77, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): Cc1cccc(OCc2nnc(SCc3cc(=O)n4cc(Br)ccc4n3)o2)c1
InChIKey: YRYXHWUKSFQKBT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.33, ALogP 4.02, HBA 8, HBD 0, PSA 82.52, QED 0.4
Compound (SMILES): O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1ccc2c(c1)OCO2
InChIKey: UCDCNUGIXHXJMX-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 418.47, ALogP 3.98, HBA 6, HBD 1, PSA 69.56, QED 0.48
Compound (SMILES): Cc1cccc(-c2nnc3sc(-c4ccccc4)nn23)c1
InChIKey: NYFGRUROQCFCSI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.37, ALogP 3.83, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): O=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1cc[nH]n1
InChIKey: DCJCSWSWGMNFNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.48, ALogP 4.13, HBA 3, HBD 2, PSA 78.09, QED 0.58
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1
InChIKey: BAARBASMVPSFBE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.63, ALogP 4.2, HBA 4, HBD 1, PSA 64.69, QED 0.74
Compound (SMILES): O=C(O)/C=C/C(=O)NNc1ccc([N+](=O)[O-])cc1
InChIKey: WWEXRVIEQKEYJM-AATRIKPKSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 251.2, ALogP 0.68, HBA 5, HBD 3, PSA 121.57, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)c1cnc2ccccn2c1=O
InChIKey: XWHKHNXFNKFALO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.3, ALogP 2.26, HBA 4, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12
InChIKey: NCRPSOQXGUPGPE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 457.62, ALogP 4.06, HBA 6, HBD 1, PSA 72.8, QED 0.54
Compound (SMILES): O=C1CCC(=O)N1c1cccc(-c2nc3ccccc3o2)c1
InChIKey: FOBYSJJSPYUTAD-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 292.29, ALogP 3.15, HBA 4, HBD 0, PSA 63.41, QED 0.68
Compound (SMILES): CC(C)CNC(=O)NC(=O)COC(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12
InChIKey: DJVYSQKNDRPJJQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.49, ALogP 1.74, HBA 6, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): Nc1ccc(OCCCc2c(N)nc(N)nc2N)cc1
InChIKey: MCMZSMFKUGARGW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.33, ALogP 0.82, HBA 7, HBD 4, PSA 139.09, QED 0.47
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIKey: IMVLDMIKBFVSIY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 527.3, ALogP 6.48, HBA 5, HBD 2, PSA 102.09, QED 0.23
Compound (SMILES): Clc1ccc2oc(-c3ccccc3)cc(=[NH+]CCCN3CCOCC3)c2c1.F[B-](F)(F)F
InChIKey: LHTUSBJCMUUWGV-UHFFFAOYSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 24238.04 nM (pChEMBL 4.619999885559082)
Descriptors: MW 382.89, ALogP 4.38, HBA 4, HBD 0, PSA 37.97, QED 0.61
Compound (SMILES): COC(=O)c1cc(C(=O)OC)n(Cc2ccc(C)cc2)c1C
InChIKey: MXZFKKRJQUYGIW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.34, ALogP 2.73, HBA 5, HBD 0, PSA 57.53, QED 0.81
Compound (SMILES): Cc1ccc(OCn2c(=O)sc3ccccc32)cc1
InChIKey: AEKMWRLCDJMDOT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.34, ALogP 3.41, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): COc1ccc(C2SCCN2C(S)=Nc2ccc(Cl)cc2)cc1
InChIKey: BNSMXFMCHJCBAR-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 364.92, ALogP 5.01, HBA 3, HBD 1, PSA 24.83, QED 0.47
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)C1C2CCCCC21
InChIKey: PSMOGSNQNUFBEU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.31, ALogP 2.47, HBA 4, HBD 2, PSA 84.27, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: RYUNNJOZXWRKPH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.8, ALogP 4.41, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)COc3ccc(C(=O)c4ccccc4C(=O)O)cc32)c1
InChIKey: QEFSFDLLHLAHIG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.45, ALogP 4.16, HBA 4, HBD 1, PSA 83.91, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: HAYUDLNFDRQBAK-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 333.41, ALogP 5.14, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): Cc1ccc2nc(Cn3cc(C(F)(F)F)ccc3=O)cc(=O)n2c1
InChIKey: PMAOZYFJPCJJKL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.29, ALogP 2.23, HBA 5, HBD 0, PSA 56.37, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: PKHCOKPNSGKIDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.68, ALogP 4.03, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc(N2CN(CCc3ccccc3)CN=C2S)cc1
InChIKey: BIHPEXBRJDRAAX-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 369.49, ALogP 3.43, HBA 5, HBD 1, PSA 45.14, QED 0.63
Compound (SMILES): Cc1cccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SC(C)C)c1
InChIKey: JDJUTZIBAZUBRK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.44, ALogP 2.87, HBA 8, HBD 2, PSA 96.95, QED 0.68
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)C1
InChIKey: WWFOTYGKDHOKDL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.54, ALogP 2.77, HBA 5, HBD 2, PSA 109.57, QED 0.77
Compound (SMILES): S=C(Nc1cccc2ccccc12)NC1CCCCC1
InChIKey: YQNAYSUOOGCTIN-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.43, ALogP 4.46, HBA 1, HBD 2, PSA 24.06, QED 0.8
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(S)nc(O)c21
InChIKey: ODCHTCODQLEAGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.37, ALogP 3.36, HBA 4, HBD 2, PSA 46.01, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c1
InChIKey: CFHXXCRMMPDTPB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.43, ALogP 5.16, HBA 3, HBD 1, PSA 52.89, QED 0.72
Compound (SMILES): Cc1ccc2sc(NC(=O)CSc3nc(C)cc(C)c3C#N)nc2c1
InChIKey: UWWVDKDYFBDCFJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 368.49, ALogP 4.22, HBA 6, HBD 1, PSA 78.67, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1
InChIKey: WUQLFRLKEHWMMG-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 301.36, ALogP 4.87, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccccc1)Nn1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O
InChIKey: DJDJQDNPNCFEDE-BUHFOSPRSA-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  17100 nM (pChEMBL 4.767000198364258)
Descriptors: MW 412.41, ALogP 3.76, HBA 6, HBD 1, PSA 107.13, QED 0.31
Compound (SMILES): CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1F
InChIKey: SYYZIXQKTAXVBP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.47, ALogP 2.56, HBA 5, HBD 3, PSA 90.54, QED 0.64
Compound (SMILES): CC(C)Cn1c(C(C)C)nc([N+](=O)[O-])c1S(=O)(=O)c1ccc(F)cc1
InChIKey: QRLCLCSHNIFDFF-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 369.42, ALogP 3.54, HBA 6, HBD 0, PSA 95.1, QED 0.44
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)C(C)C)c1
InChIKey: NEZVXQGPXYPDSG-QHCPKHFHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.54, ALogP 3.76, HBA 6, HBD 2, PSA 102.96, QED 0.53
Compound (SMILES): CCc1ccc(NC2=NC(=O)/C(=C/c3ccc(OCC(=O)O)cc3)S2)cc1
InChIKey: DHKDSAZMDDILMH-BOPFTXTBSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 382.44, ALogP 3.79, HBA 5, HBD 2, PSA 87.99, QED 0.74
Compound (SMILES): C=CCNC(=O)c1cc(-c2ccccc2O)on1
InChIKey: RJJAQPFJFWCURV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 244.25, ALogP 1.96, HBA 4, HBD 2, PSA 75.36, QED 0.81
Compound (SMILES): Nc1nonc1-c1noc(CCCCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: YVJQRFCHXFATAO-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 368.35, ALogP 1.71, HBA 9, HBD 1, PSA 141.24, QED 0.49
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2ccc(Br)cc2C)c1
InChIKey: JASDKOAAVUYRIJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.3, ALogP 5.4, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: SYFYIPXTUIFNIB-JXMROGBWSA-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 371.82, ALogP 3.61, HBA 4, HBD 0, PSA 66.69, QED 0.47
Compound (SMILES): CCOc1cccc(=NC2CCCCC2)c2c(C)[nH]c(C)c12.[O-][Cl+3]([O-])([O-])O
InChIKey: ZWHZVZVKZMLTOA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.43, ALogP 4.42, HBA 2, HBD 1, PSA 37.38, QED 0.89
Compound (SMILES): CCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: WDHODBQJCGHURZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 365.46, ALogP 2.25, HBA 5, HBD 1, PSA 92.5, QED 0.81
Compound (SMILES): Cl.c1cnc(N2CCNCC2)nc1
InChIKey: NWJLHLTVRVTJGR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 164.21, ALogP -0.11, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): Oc1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: JNAVDEVLXWZSMI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 178.17, ALogP 1.92, HBA 2, HBD 2, PSA 48.91, QED 0.7
Compound (SMILES): COc1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIKey: NOZPDMPDJUURTF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 268.27, ALogP 3.12, HBA 5, HBD 1, PSA 68.38, QED 0.79
Compound (SMILES): Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: BVAYZCMTEPATOK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.42, ALogP 2.5, HBA 8, HBD 2, PSA 108.05, QED 0.52
Compound (SMILES): CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1
InChIKey: HKIKAXXIWJHWLY-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.38, ALogP -0.55, HBA 9, HBD 5, PSA 157.66, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(CNC(=O)CCl)on2)cc1
InChIKey: CXYDOYZMLPXBCL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 280.71, ALogP 2.21, HBA 4, HBD 1, PSA 64.36, QED 0.85
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cnc2scc(C)n2c1=O
InChIKey: IVBZUCDOPVXTDK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.38, ALogP 2.63, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): FC(F)(F)c1cc(CCN2C(S)=NC[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: SLSRGZUSUKVQAR-MRXNPFEDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.41, ALogP 5.61, HBA 2, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): O=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(F)cc1
InChIKey: BDTZMOHFSHVYRE-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 421.39, ALogP 3.3, HBA 4, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1
InChIKey: IFRFZVQHYYMIDZ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.43, ALogP 3.56, HBA 7, HBD 1, PSA 94.32, QED 0.51
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1
InChIKey: NHBLKQLBMIYRFR-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 377.43, ALogP 3.57, HBA 5, HBD 2, PSA 80.03, QED 0.53
Compound (SMILES): O=C(Nc1nccs1)c1ccc(CSc2ccccc2)o1
InChIKey: ZRWBLUCDUSOAFY-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 316.41, ALogP 4.28, HBA 5, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccccc1
InChIKey: CFQQCVLLPDYURE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.45, ALogP 3.44, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1
InChIKey: INCRWERAVAHWNB-NTCAYCPXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.53, ALogP 4.41, HBA 3, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): Cc1ccccc1C(C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: OBFAALRUGGJRGU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 439.52, ALogP 4.68, HBA 4, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): O=C(Oc1ccccc1N1CCOCC1)c1ccccc1
InChIKey: QRZHKOYUQMNEFD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.33, ALogP 2.74, HBA 4, HBD 0, PSA 38.77, QED 0.64