lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccc(C)cc3)c2cc1OC
InChIKey: UDBULEMYJGHWPM-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  69972 nM (pChEMBL 4.15500020980835)
Descriptors: MW 427.48, ALogP 5.72, HBA 5, HBD 0, PSA 49.17, QED 0.36
Compound (SMILES): N=C(NOC(=O)c1ccccc1Cl)c1ccncc1
InChIKey: OPYHTOYKSPUYPY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.7, ALogP 2.42, HBA 4, HBD 2, PSA 75.07, QED 0.5
Compound (SMILES): CNc1nc(Cl)nc(NC(C)(C)C)n1
InChIKey: OFWPFMDXRGTHFT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 215.69, ALogP 1.78, HBA 5, HBD 2, PSA 62.73, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc3ccccc3n2C)o1
InChIKey: MBTPAVDRBHQQTE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 212.25, ALogP 3.14, HBA 3, HBD 0, PSA 30.96, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)c(OC)c1
InChIKey: RHQXTCPJTIAMAT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 461.36, ALogP 3.99, HBA 6, HBD 1, PSA 78.27, QED 0.73
Compound (SMILES): CCCc1cc(-c2nnc(S)n2CC)cs1
InChIKey: NZPARKRYTNNNCS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 253.4, ALogP 3.27, HBA 5, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): O=C(O)Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21
InChIKey: PORLDZNHGKQNJP-AATRIKPKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 246.22, ALogP 1.97, HBA 4, HBD 1, PSA 85.37, QED 0.66
Compound (SMILES): O=C(c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3)N1CCOCC1
InChIKey: FNKNLQYQGFFOMX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.81, ALogP 3.04, HBA 5, HBD 0, PSA 56.59, QED 0.66
Compound (SMILES): O=C(CSC1CC(=O)N(CC(c2ccccc2)c2ccccc2)C1=O)Nc1ccc(Cl)cc1
InChIKey: IHENIVMXTWMAPE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479, ALogP 4.97, HBA 4, HBD 1, PSA 66.48, QED 0.46
Compound (SMILES): COc1ccc(O)c(-c2[nH]ncc2C(=O)c2ccccc2)c1
InChIKey: RPYHTCJCLGQTCV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.31, ALogP 3.02, HBA 4, HBD 2, PSA 75.21, QED 0.73
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: ASJLBQBWZVWPIN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.4, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(C)cc2)c1
InChIKey: RIVOYHNANOCSQP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.59, ALogP 4.97, HBA 7, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C(NCCO)c1ccccc1
InChIKey: LPDLXMOYYAIUBL-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 339.22, ALogP 3.26, HBA 3, HBD 3, PSA 61.36, QED 0.76
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2CC)cc1
InChIKey: XVXZRLSGHRCRKQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 483.59, ALogP 3.41, HBA 8, HBD 2, PSA 107.37, QED 0.38
Compound (SMILES): CCn1cc(CNC(=O)c2cc(-c3cc(OC)ccc3OC)nc3ccccc23)c(C)n1
InChIKey: KSCNZDVQWMUGPJ-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 430.51, ALogP 4.37, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): Cn1c(=O)n(C/C=C/c2ccccc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1
InChIKey: HLZICHDQSYEDFL-RIYZIHGNSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.51, ALogP 3.02, HBA 7, HBD 0, PSA 65.06, QED 0.49
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(Oc2cnccn2)cc1
InChIKey: NGYMWKJPYGZNMY-YRNVUSSQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.38, ALogP 2.76, HBA 6, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): COc1ccc(-n2ncc3c(NCC(C)C)ncnc32)cc1
InChIKey: LEZYJXVGFRIPMV-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.36, ALogP 2.89, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): O=[N+]([O-])c1cnc(Nc2ccc(Cl)cn2)c([N+](=O)[O-])c1
InChIKey: LFQZRGHJOLHCGV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.64, ALogP 2.69, HBA 7, HBD 1, PSA 124.09, QED 0.68
Compound (SMILES): CC(=O)c1cnc2c(-c3cccc(Br)c3)cnn2c1C
InChIKey: GSJBGNFGONTCAS-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 330.19, ALogP 3.67, HBA 4, HBD 0, PSA 47.26, QED 0.67
Compound (SMILES): CCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIKey: KHHOKNVVUYITPM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.38, ALogP 3.76, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(OCC2CCCO2)cc1
InChIKey: RGRHWRNLWGOCRF-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 306.39, ALogP 2.08, HBA 5, HBD 1, PSA 59.92, QED 0.92
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2cccnc2)cc(Cl)c2cccnc12
InChIKey: ZQQXRNUVLBLBNW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.82, ALogP 4.59, HBA 5, HBD 2, PSA 70.93, QED 0.56
Compound (SMILES): CC1(C)CC2=Nc3ccccc3NC(c3ccccn3)C2=C(O)C1
InChIKey: BHSLJCDDAYDDPR-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 319.41, ALogP 4.95, HBA 4, HBD 2, PSA 57.51, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1OC
InChIKey: QJMOQSLWXZVUSR-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 422.49, ALogP 1.97, HBA 8, HBD 1, PSA 110.72, QED 0.62
Compound (SMILES): COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OC(C)C(=O)NC3CC3)c(Cl)cc2Cl)cc1Cl
InChIKey: NYNCOEZFPCPFPS-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 551.83, ALogP 4.29, HBA 7, HBD 2, PSA 120.03, QED 0.45
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCCc2ccccc21)CC3
InChIKey: RSAVKRQMXFVKRB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.47, ALogP 3.81, HBA 2, HBD 1, PSA 39.34, QED 0.76
Compound (SMILES): COc1ccc2nc(SC(C(=O)c3ccccc3)c3ccccc3)nc(C)c2c1
InChIKey: WEEQPHOLZOBUNO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.5, ALogP 5.66, HBA 5, HBD 0, PSA 52.08, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)/C(=C1\C(=O)Nc3ccccc31)C(=O)N2C
InChIKey: YCPOLQNZVXKIKH-FOCLMDBBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 290.32, ALogP 2.83, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): Cc1nnc(SCc2cccc3ccccc23)s1
InChIKey: UFNRDBSIFINTKU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.4, ALogP 4.29, HBA 4, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): O=C1NC(c2cccc(Br)c2)=N/C1=C\c1ccco1
InChIKey: GKWALXRXFJAEKR-WQLSENKSSA-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 317.14, ALogP 2.96, HBA 3, HBD 1, PSA 54.6, QED 0.87
Compound (SMILES): O=C1/C(=C/c2ccccc2)SC(=S)N1CCCC(=O)N1CCCCC1CCO
InChIKey: DVZOANCMRBBOET-SDXDJHTJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.58, ALogP 3.43, HBA 5, HBD 1, PSA 60.85, QED 0.54
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: NUBQOILMKZCPGN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.29, ALogP 3.04, HBA 5, HBD 1, PSA 89.54, QED 0.72
Compound (SMILES): COC(/C=C/Nc1ccc(OC)cc1)=C(C#N)C#N
InChIKey: PVSHEGHITQYAPG-BQYQJAHWSA-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 255.28, ALogP 2.57, HBA 5, HBD 1, PSA 78.07, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)N2CCCC2)cc1
InChIKey: NNNYSOBABPYXSK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 219.28, ALogP 2.32, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCN1C(=O)/C(=C\c2cn(CCC#N)nc2-c2ccc(F)cc2)SC1=S
InChIKey: YJOUENSLEHTJPQ-XNTDXEJSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.48, ALogP 3.82, HBA 6, HBD 0, PSA 61.92, QED 0.58
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1OC
InChIKey: CIHBJJHCQKOYNC-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 545.71, ALogP 6.01, HBA 5, HBD 2, PSA 83.66, QED 0.26
Compound (SMILES): Cc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1
InChIKey: VHDCWVMGXYYPLY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 265.36, ALogP 3.8, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): CCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S
InChIKey: MHMKWRMLSVEIRZ-BUHFOSPRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  9449 nM (pChEMBL 5.025000095367432)
Descriptors: MW 316.45, ALogP 3.63, HBA 4, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): CN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1
InChIKey: PDOOHGJKJOJDBE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.29, ALogP 4.18, HBA 3, HBD 0, PSA 19.62, QED 0.75
Compound (SMILES): CCc1cc2c(NCC3CCCO3)ncnc2s1
InChIKey: LKFROTKIHSCCSP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.37, ALogP 2.84, HBA 5, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4c[nH]cn4)C3)sc2c1
InChIKey: MVKLMVFOABMTJV-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 405.51, ALogP 2.37, HBA 6, HBD 2, PSA 108.05, QED 0.69
Compound (SMILES): Oc1cc(-c2ccc(Br)cc2)[nH]n1
InChIKey: NIEUMLZXCZNYEF-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  53930 nM (pChEMBL 4.26800012588501)
Descriptors: MW 239.07, ALogP 2.54, HBA 2, HBD 2, PSA 48.91, QED 0.8
Compound (SMILES): CC(Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(F)cc1
InChIKey: LEFUHFJKYVLFQY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Agonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2284, AID2285, AID2343, AID2344, AID2348, AID2352, AID2356, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: EC50 = 3823.46 nM (pChEMBL 5.420000076293945)
Descriptors: MW 439.56, ALogP 4.18, HBA 6, HBD 1, PSA 63.05, QED 0.53
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)NC1CCCc2ccccc21
InChIKey: HAPBPZNMTFIPDY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.46, ALogP 2.95, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): Cc1ccccc1CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(C(=O)NCC1CCCO1)c1ccncc1
InChIKey: JIVNFXQYTYXBKT-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 576.68, ALogP 2.64, HBA 7, HBD 1, PSA 125.98, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(O)c4ccccc4n3)CC2)cc1
InChIKey: DPHVPJREZKXPGG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.57, ALogP 2.27, HBA 7, HBD 1, PSA 103.7, QED 0.46
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)Nc1nc(-c2ccccc2Cl)cs1
InChIKey: APNFTSPYPXXURE-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 420.32, ALogP 4.88, HBA 4, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc3ccccc3o2)c1
InChIKey: JEVRZUCUEYZTOY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.31, ALogP 4.3, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): FC(F)(F)c1nnc2sc(-c3ccco3)nn12
InChIKey: YDQGZFGGZHGQDT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 260.2, ALogP 2.46, HBA 6, HBD 0, PSA 56.22, QED 0.67
Compound (SMILES): COCC(C)NCc1ccc(OC)c(Br)c1.O=C(O)C(=O)O
InChIKey: MKFWZECMJWBKQD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.19, ALogP 2.58, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(OC)c(Cl)c1
InChIKey: ZUZZEEKCBZCTOR-VOTSOKGWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.75, ALogP 1.95, HBA 6, HBD 1, PSA 90.93, QED 0.6
Compound (SMILES): CN1CCc2nc(N)c(C#N)c(-c3ccccc3)c2C1
InChIKey: TZKVMPCCMASBBJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.33, ALogP 2.19, HBA 4, HBD 1, PSA 65.94, QED 0.86
Compound (SMILES): O=C(NCCc1cccc(F)c1)[C@@H]1CSC2c3ccccc3C(=O)N21
InChIKey: MPZGLIGNTRCCSC-UCFFOFKASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.42, ALogP 2.75, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CC(C)c1ccc(NC(S)=Nc2ccc3c[nH]nc3c2)cc1
InChIKey: BVVQQNXMIIZMRK-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 = 2487.54 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.43, ALogP 4.72, HBA 2, HBD 3, PSA 53.07, QED 0.37
Compound (SMILES): COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccs2)c1
InChIKey: CBYUCPYFKGYOHO-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 465.64, ALogP 6, HBA 4, HBD 2, PSA 49.52, QED 0.31
Compound (SMILES): COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4s3)C(c3ccc(OC)cc3)C2)cc1
InChIKey: RXEJHPCPBFJYGN-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 489.62, ALogP 5.78, HBA 7, HBD 0, PSA 64.02, QED 0.31
Compound (SMILES): COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)CCC2=O)cc1
InChIKey: XSRHFYRJOWGBIL-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 441.49, ALogP 3.68, HBA 5, HBD 0, PSA 79.28, QED 0.57
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(Cc3ccccc3)nc(O)c2c1C
InChIKey: MHVIYOQNFDBKFZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.46, ALogP 3.78, HBA 5, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): COC(CN=C(S)Nc1ccc([N+](=O)[O-])cc1)OC
InChIKey: BGBXZSRVTLWJDU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.33, ALogP 1.91, HBA 5, HBD 2, PSA 85.99, QED 0.21
Compound (SMILES): CC(CCCC(C)(C)O)NC(=O)c1cc(COc2ccc3ncccc3c2)on1
InChIKey: KBVPTCPGWRUDBP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.48, ALogP 3.86, HBA 6, HBD 2, PSA 97.48, QED 0.57
Compound (SMILES): CN(Cc1cccs1)C(=O)CSc1nc2ccccc2[nH]1
InChIKey: XZJOTQPQMJWFIR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 317.44, ALogP 3.38, HBA 4, HBD 1, PSA 48.99, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc2c(COC(=O)CC3Sc4ccccc4NC3=O)cc(=O)oc2c1
InChIKey: PWUYDOZCVLPUQW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.46, ALogP 3.3, HBA 7, HBD 2, PSA 114.71, QED 0.46
Compound (SMILES): CCN1CCN(C(=O)c2sc3nc(C)nc(N4CCC(C)CC4)c3c2C)CC1
InChIKey: DGPICUYIHINYMI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.58, ALogP 3.32, HBA 6, HBD 0, PSA 52.57, QED 0.79
Compound (SMILES): c1ccc(Cn2c(-c3cccs3)nc3nc4ccccc4nc32)cc1
InChIKey: NOEWJGYPOLCLIR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.43, ALogP 4.76, HBA 5, HBD 0, PSA 43.6, QED 0.47
Compound (SMILES): ON1C(c2ccccc2C(F)(F)F)N(O)[C@H]2CCCC[C@H]21
InChIKey: AVUONKCFKWYIRP-FUNVUKJBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.3, ALogP 3.41, HBA 4, HBD 2, PSA 46.94, QED 0.83
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(C)s1)OCO2
InChIKey: KHTCIJIPWGMLEV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.41, ALogP 2.51, HBA 8, HBD 1, PSA 90.41, QED 0.65
Compound (SMILES): Cc1ccc(-n2nnnc2C(Cl)(Cl)c2nnnn2-c2ccc(C)cc2)cc1
InChIKey: USTWITPKMQGLGY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 401.26, ALogP 2.93, HBA 8, HBD 0, PSA 87.2, QED 0.49
Compound (SMILES): O=C1CC(c2ccc(Cl)c([N+](=O)[O-])c2)c2ccc3ccccc3c2N1
InChIKey: YCNJFNRSARUTEH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.78, ALogP 4.88, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccncc2)[C@H]2CC3(CC=C12)OCCO3
InChIKey: ONZBGUBSZFVIET-DOTOQJQBSA-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 359.39, ALogP 2.03, HBA 7, HBD 1, PSA 128.74, QED 0.81
Compound (SMILES): O=C(CSc1cccc2cccc(Cl)c12)NC1=NCCS1
InChIKey: RKRYZFJQKCKRCN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.87, ALogP 3.8, HBA 4, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): CN(C)CCCN(C(=O)c1sc2ccccc2c1Cl)c1nc2ccc(F)cc2s1.Cl
InChIKey: XSNXKSJYYFXZKC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.99, ALogP 5.9, HBA 5, HBD 0, PSA 36.44, QED 0.37
Compound (SMILES): COCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccco1
InChIKey: AOVSJCQIWUVOCF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 433.49, ALogP 1.91, HBA 9, HBD 1, PSA 104.82, QED 0.29
Compound (SMILES): COc1cc2[nH]c3ccccc3c2cc1C
InChIKey: XYYYPIAQQFQTAN-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 211.26, ALogP 3.64, HBA 1, HBD 1, PSA 25.02, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: AKSIGRYRXFQFJD-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 430.44, ALogP 1.84, HBA 7, HBD 1, PSA 122.99, QED 0.47
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)c2ccc(N(C)C)cc2)C1C
InChIKey: DFFHNAMBAZHZOK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.44, ALogP 2.85, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cc(NC(=O)c4cccs4)c(OC)c(OC)c3)c2C)cc1
InChIKey: QTZLQAGTGJMJBZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 548.62, ALogP 5.47, HBA 9, HBD 1, PSA 105.09, QED 0.21
Compound (SMILES): c1c2c(cc3sc(N4CCOCC4)nc13)OCCO2
InChIKey: HBBBVOHRUBJOIP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.33, ALogP 1.9, HBA 6, HBD 0, PSA 43.82, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Cn2c(C(C)NC(=O)c3ccccc3)nc3ccccc32)cc1
InChIKey: DGBMPKRZFCDWPY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 469.59, ALogP 5.01, HBA 5, HBD 2, PSA 79.26, QED 0.36
Compound (SMILES): O=C(CCl)Nc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: WNTQWVSLHGBDEF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.76, ALogP 3.86, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CC(=O)N(Cc1ccccc1)c1ncc2c(n1)c(=O)c(C#N)c1ccccn12
InChIKey: UHXVZBGKCBMUBO-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 369.38, ALogP 2.67, HBA 6, HBD 0, PSA 91.36, QED 0.52
Compound (SMILES): COC1(C)CC2C(CC1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C2(C)C
InChIKey: WNNYYHMQXUVYGL-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 378.38, ALogP 3.5, HBA 7, HBD 0, PSA 121.81, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(CNCCc2ccc(Cl)cc2)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: HOXPEGUSMMGBGG-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 458.9, ALogP 3.25, HBA 6, HBD 3, PSA 122.6, QED 0.23
Compound (SMILES): Clc1ccc(-c2nnc(N3CCOCC3)o2)cc1
InChIKey: CPXJOYKGPXXVSQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 265.7, ALogP 2.23, HBA 5, HBD 0, PSA 51.39, QED 0.83
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)cc1
InChIKey: FRXYZXQAKGWAAD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 478.51, ALogP 1.49, HBA 8, HBD 1, PSA 111.99, QED 0.59
Compound (SMILES): Clc1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: KCJMHBCZSPFWRU-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 284.75, ALogP 3.32, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
InChIKey: JNDJJCRJWYFESD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 487.61, ALogP 5.7, HBA 6, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): Cc1nc(O)c(C#N)c2c1CSC(C)(C)C2
InChIKey: ATTBSDWTWVOOIF-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 234.32, ALogP 2.54, HBA 4, HBD 1, PSA 56.91, QED 0.75
Compound (SMILES): CC12CCC(c3nnc(SCc4ccc(Cl)cc4)nc31)C2(C)C
InChIKey: ZJTFZELJDIFDGW-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 345.9, ALogP 4.99, HBA 4, HBD 0, PSA 38.67, QED 0.73
Compound (SMILES): Cc1cc(C)n(-c2nnc(NCc3ccc(Cl)cc3)nn2)n1
InChIKey: GFUIVIGQVGIYEU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.77, ALogP 2.33, HBA 7, HBD 1, PSA 81.41, QED 0.8
Compound (SMILES): c1ccc(-c2nc3c4ccccc4ccn3c2CN2CCCCC2)cc1
InChIKey: RMOPCVNTHPNOCX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.46, ALogP 5.14, HBA 3, HBD 0, PSA 20.54, QED 0.51
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)c(C(=O)Nc3ccc(OC)c(OC)c3)c2N)cc1
InChIKey: MQUXRMUGTYWRJS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 503.58, ALogP 5.58, HBA 8, HBD 3, PSA 111.91, QED 0.26
Compound (SMILES): Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=C2\SC(=O)NC2=O)c1C
InChIKey: FSBYPVHAUHIHDK-NVNXTCNLSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.4, ALogP 3.42, HBA 5, HBD 2, PSA 88.4, QED 0.82
Compound (SMILES): CC1CCCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1
InChIKey: SEURDONILXFGPZ-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 444.94, ALogP 3.64, HBA 5, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): CCCCCNc1nc(-c2ccccc2)cs1
InChIKey: WAYVWYUXTGEBNF-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 246.38, ALogP 4.41, HBA 3, HBD 1, PSA 24.92, QED 0.76