lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N(C)c1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1
InChIKey: ALBCGFNSGBVSSE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.42, ALogP 2.77, HBA 5, HBD 1, PSA 67.59, QED 0.74
Compound (SMILES): COCc1nnc(S)n1-c1cccc2ccccc12
InChIKey: LNGRSBPUJRCXGL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.35, ALogP 2.86, HBA 5, HBD 1, PSA 39.94, QED 0.74
Compound (SMILES): COc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)ccc1OCc1ccccc1
InChIKey: VSMLZDDWBNVULO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.56, ALogP 4.55, HBA 5, HBD 1, PSA 54.04, QED 0.55
Compound (SMILES): Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: TWCZFZWZLLVQRA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.26, ALogP 2.22, HBA 3, HBD 3, PSA 92.42, QED 0.73
Compound (SMILES): CCC(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O
InChIKey: WTMDFBXINXUIAJ-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 285.3, ALogP 2.33, HBA 5, HBD 1, PSA 85.09, QED 0.94
Compound (SMILES): COc1ccc(C(CNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)N2CCCC2)cc1
InChIKey: IKTRVBAQJFVCAU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.49, ALogP 1.65, HBA 6, HBD 2, PSA 96.43, QED 0.6
Compound (SMILES): CSc1ccc(C(=S)N2CCCCCC2)cc1
InChIKey: KRVRTVYQCMLYKV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.45, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Cn1c(CCC(=O)OCC(=O)NCc2ccccc2Cl)nc(=O)c2ccccc21
InChIKey: DJGXPISMAHAWKJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 413.86, ALogP 2.38, HBA 6, HBD 1, PSA 90.29, QED 0.6
Compound (SMILES): COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCC(=O)O
InChIKey: AFYZRFLOHJWLLM-XNTDXEJSSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 433.26, ALogP 2.43, HBA 4, HBD 3, PSA 104.73, QED 0.58
Compound (SMILES): COc1ccc(CN(Cc2cccnc2)C(S)=NCCc2ccccc2)cc1OC.O=C(O)C(=O)O
InChIKey: NRGNTQUONXTTKB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.57, ALogP 4.63, HBA 4, HBD 1, PSA 46.95, QED 0.31
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc3c(=O)n(-c4ccc(OC)cc4OC)c(=S)[nH]c3c2)cc1
InChIKey: FHFNNAWCDLXIEZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7857 nM (pChEMBL 5.110000133514404)
Descriptors: MW 477.54, ALogP 4.72, HBA 7, HBD 2, PSA 94.58, QED 0.37
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIKey: CWCFXHQWDQNOOB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 291.69, ALogP 3.01, HBA 4, HBD 2, PSA 84.27, QED 0.67
Compound (SMILES): CCn1c(=O)cc(SCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc21
InChIKey: UJJHJRHJIBQXFD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.53, ALogP 2.86, HBA 6, HBD 0, PSA 58.44, QED 0.61
Compound (SMILES): COc1ccccc1-c1ccc(Nc2ccc(C(=O)N3CCOCC3)cc2)nn1
InChIKey: CRNFYDMEZZJWEW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.44, ALogP 3.37, HBA 6, HBD 1, PSA 76.58, QED 0.72
Compound (SMILES): CCc1nnc(NC(=O)/C=C/c2ccc(C)o2)s1
InChIKey: LJIHFLVBTOLBOX-VOTSOKGWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 263.32, ALogP 2.65, HBA 5, HBD 1, PSA 68.02, QED 0.86
Compound (SMILES): CC(=O)NC1C(=O)N=C(SCC(=O)Nc2c(C)cccc2C)NC1=O
InChIKey: VKHOWRFFZSGKFE-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 362.41, ALogP 0.49, HBA 5, HBD 3, PSA 116.73, QED 0.67
Compound (SMILES): CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1nc2c(s1)CCCC2)C(C)C
InChIKey: DIIXNGDAGALFHX-SFHVURJKSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 401.53, ALogP 3.81, HBA 5, HBD 2, PSA 80.32, QED 0.74
Compound (SMILES): Cc1n[nH]c(O)c1N=Nc1ccccc1Cl
InChIKey: HKLNITPOCBNQOD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 28860 nM (pChEMBL 4.539999961853027)
Descriptors: MW 236.66, ALogP 3.49, HBA 4, HBD 2, PSA 73.63, QED 0.78
Compound (SMILES): Cn1nnc(NC(=O)c2cccc(F)c2)n1
InChIKey: BHFSGBOSTXBZPW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 221.19, ALogP 0.6, HBA 5, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)N1CCCc2ccccc21
InChIKey: QTHSBLZZBVBWJS-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 435.94, ALogP 4.52, HBA 6, HBD 0, PSA 63.39, QED 0.44
Compound (SMILES): Cc1nc2cc(-c3ccsc3-n3c(C)ccc3C)nn2c(O)c1Cl
InChIKey: GGKFHDLXEDMNNC-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 358.85, ALogP 4.53, HBA 6, HBD 1, PSA 55.35, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1
InChIKey: BMCDXMSRHKIBOE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 503.56, ALogP 2.43, HBA 9, HBD 3, PSA 140.77, QED 0.39
Compound (SMILES): CCc1ccc(NC(=O)Nc2cccc(OC)c2)cc1
InChIKey: PELJIQOAQJGWQY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.33, ALogP 3.9, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): Cc1ccc(N2C(=O)CC(N(O)C3CC(=O)N(c4ccc(C)cc4)C3=O)C2=O)cc1
InChIKey: PSRHAGFJVZXJCS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.43, ALogP 1.96, HBA 6, HBD 1, PSA 98.23, QED 0.61
Compound (SMILES): COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12
InChIKey: CRANETCJDDEINO-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 < 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 314.25, ALogP 1.5, HBA 8, HBD 3, PSA 129.84, QED 0.37
Compound (SMILES): NC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N
InChIKey: GXIIBPBQCHWSDY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.29, ALogP 1.14, HBA 7, HBD 2, PSA 121.94, QED 0.74
Compound (SMILES): C=C(C(=O)c1ccccc1)C(CC(=O)c1ccccc1)c1ccccc1
InChIKey: NRJUDVPOGVERHI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 7907 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.42, ALogP 5.48, HBA 2, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)cc2CC1C
InChIKey: DUGWMTLNSRGQDT-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 538.71, ALogP 3.35, HBA 5, HBD 0, PSA 81.24, QED 0.6
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
InChIKey: NPZOSIJQWMAQNP-AISYJPRCSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 441.44, ALogP 3.6, HBA 6, HBD 1, PSA 109.62, QED 0.4
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1cccc(O)c1
InChIKey: ZIXMZMOPNULOOQ-ZSOIEALJSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.43, ALogP 2.64, HBA 6, HBD 3, PSA 89.87, QED 0.57
Compound (SMILES): O=c1c2sccc2nc(SCc2cc(=O)n3cc(Br)ccc3n2)n1Cc1ccccn1
InChIKey: MGMQIPUFFYIFSU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 512.41, ALogP 3.96, HBA 9, HBD 0, PSA 82.15, QED 0.26
Compound (SMILES): CCCOc1ccc(C(=O)NC(C)C(=O)O)cc1
InChIKey: ZKPPSFKYENSMLE-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 251.28, ALogP 1.68, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VMHHZDBQXJXGAX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.35, ALogP 3.12, HBA 6, HBD 2, PSA 118.74, QED 0.43
Compound (SMILES): Cc1ccc(-n2c(C)nc3ncnc(-c4ccccc4)c32)cc1
InChIKey: BMZGAYTYBJJVBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.37, ALogP 4.1, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CCOC)nc1C
InChIKey: KFOPCWIEXWDMIY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.6, ALogP 3.27, HBA 11, HBD 1, PSA 117.46, QED 0.32
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: YGVAZSXUPXLCEN-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 387.46, ALogP 3.04, HBA 6, HBD 0, PSA 75.92, QED 0.43
Compound (SMILES): N#CC1=C(N)SC2(CCCCC2)SC1c1ccccc1
InChIKey: TUABJPJIDAZZAO-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 302.47, ALogP 4.56, HBA 4, HBD 1, PSA 49.81, QED 0.83
Compound (SMILES): Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)s3)nc2n1
InChIKey: TZYIETQVFMPXQR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.56, ALogP 4.18, HBA 9, HBD 0, PSA 68.86, QED 0.45
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1OC
InChIKey: WMTGFTUSLWUTEV-PDGQHHTCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 34180 nM (pChEMBL 4.46999979019165)
Descriptors: MW 464.59, ALogP 3.5, HBA 7, HBD 1, PSA 84.94, QED 0.5
Compound (SMILES): COc1ccccc1CNC(=O)/C=C/c1cc2c(cc1Br)OCO2
InChIKey: PZJKGXRRMVXNPE-VOTSOKGWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.23, ALogP 3.52, HBA 4, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NC(=O)NCc1ccccc1
InChIKey: JFFHHDVOAAKKCW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.35, ALogP 1.33, HBA 7, HBD 2, PSA 136.23, QED 0.51
Compound (SMILES): NC(=O)C1CCCN(CCNCc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)C1
InChIKey: MRNOSWDEEXCAKZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.53, ALogP 3.03, HBA 4, HBD 3, PSA 87.04, QED 0.5
Compound (SMILES): CCCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1c(C)nc(O)nc1O
InChIKey: LWCCBXVOWSNDIF-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 365.46, ALogP 2.92, HBA 6, HBD 2, PSA 103.62, QED 0.82
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: LYBCDLWRKDXLGJ-XYOKQWHBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.34, ALogP 2.82, HBA 5, HBD 3, PSA 111.03, QED 0.5
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cc2ccccc2nc1N1CCOCC1
InChIKey: PJGFJPMNTNDAEA-FOWTUZBSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.38, ALogP 2.54, HBA 6, HBD 0, PSA 75.45, QED 0.48
Compound (SMILES): COc1ccc(CN2CCn3ncc(C(=O)Nc4ccc(Cl)cc4Cl)c3C2=O)cc1
InChIKey: RJSFZJHQSQJXNS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.31, ALogP 4.11, HBA 5, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)c2sccc2C)n(-c2cccc(Cl)c2)n1
InChIKey: OFHGMGJCGZLUNK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.83, ALogP 4.46, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CCOC(=O)C1CCN(C(=O)/C(C)=C\c2ccccc2)CC1
InChIKey: UVLAJCYETCYOFJ-YPKPFQOOSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 301.39, ALogP 2.89, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(F)(F)C(F)F
InChIKey: KWSUTKVRXRAKMA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.24, ALogP 2.73, HBA 1, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): CSc1cccc(N=C2C(=O)Nc3ccccc32)c1
InChIKey: PXDLKHRIQXIFCX-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 268.34, ALogP 3.48, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1
InChIKey: IPLOREVSMMOYCO-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 331.8, ALogP 4.32, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): OCC#Cc1ncc(C(F)(F)F)cc1Cl
InChIKey: RRZNCZWASLQMPN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 235.59, ALogP 2.1, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: OKXAODJZCYCKQY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.48, ALogP 1.54, HBA 8, HBD 1, PSA 120.47, QED 0.64
Compound (SMILES): CC1CCCCN1C(=O)CN1C(=O)CN(C)C(=O)c2ccccc21
InChIKey: IPGLREHMYQOASC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 329.4, ALogP 1.51, HBA 3, HBD 0, PSA 60.93, QED 0.83
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C4CCOCC4)C3)ccc2c1
InChIKey: YGRWESOLGLUGOL-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 353.46, ALogP 3.92, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)N/C(=C/c1ccccc1)C(=O)NC(CCSC)C(=O)O
InChIKey: FCLVNKXOEPWSHL-NBVRZTHBSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 428.51, ALogP 2.79, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1CC(F)(F)F
InChIKey: WKJYIZLDCUUFMK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 407.35, ALogP 2.96, HBA 6, HBD 1, PSA 94.19, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: XZIKMSNBVYTEOW-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 447.53, ALogP 2.7, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)n2c(=S)nc3ccccn32)cc1
InChIKey: WQLGFULGXTXOBV-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 269.33, ALogP 2.86, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): CC(=O)c1ccc(-c2ccc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1
InChIKey: CBSFIPZNVMHQDA-BTIIJPOSSA-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 453.56, ALogP 6.75, HBA 2, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): COC(=O)c1c(C(=O)OC)c(-c2ccc(C)cc2)n2c1CS(=O)(=O)C2
InChIKey: HFHRDTIQKFHDMQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 363.39, ALogP 1.92, HBA 7, HBD 0, PSA 91.67, QED 0.77
Compound (SMILES): O=C(NN=C/C=C\c1ccco1)c1cccs1
InChIKey: YABRUOZHPIBVBK-HDFQWQTNSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 64550 nM (pChEMBL 4.190000057220459)
Descriptors: MW 246.29, ALogP 2.77, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): Cc1cc(C(=O)NCc2ccco2)c2cc(F)ccc2n1
InChIKey: BFHFMINOCPTLHY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 284.29, ALogP 3.21, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): CCCn1c2c(c(=N)c3c1CCC3)CCC2.I
InChIKey: ICTMUMKECAVRKW-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.33, ALogP 2.35, HBA 2, HBD 1, PSA 28.78, QED 0.79
Compound (SMILES): CSc1cc(C)n(-c2ccccc2C)c(=S)c1C(C)=O
InChIKey: ZURLOOZWGXIFIQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 303.45, ALogP 4.75, HBA 4, HBD 0, PSA 22, QED 0.46
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3CCN(C(=O)c4ccco4)CC3)n2)cc1Cl
InChIKey: OCYBHIUJWNPFOQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.9, ALogP 2.71, HBA 8, HBD 2, PSA 113.41, QED 0.64
Compound (SMILES): O=C(Oc1ccc(Cl)c2cccnc12)N1CCCCCC1
InChIKey: DAQAOBSFLSGZHC-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 304.78, ALogP 4.26, HBA 3, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CC(NC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
InChIKey: BHLOPROBNGGGPU-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  2566.51 nM (pChEMBL 5.591000080108643)
Descriptors: MW 290.36, ALogP 3.11, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): Cc1ccc(-c2ccc(/C=C(\C#N)C(N)=S)o2)c([N+](=O)[O-])c1
InChIKey: WNFFLNGHQAIDAE-JXMROGBWSA-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 313.34, ALogP 3.36, HBA 5, HBD 1, PSA 106.09, QED 0.3
Compound (SMILES): CCOC(=O)c1c(CN2CCN(C)CC2)oc2ccc(O)cc12
InChIKey: ADQSZKBIMSTMDP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.37, ALogP 2.06, HBA 6, HBD 1, PSA 66.15, QED 0.87
Compound (SMILES): CSc1cccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c1
InChIKey: PFLGULRHQNYPMN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.54, ALogP 4.41, HBA 3, HBD 1, PSA 18.51, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)NCc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)c1
InChIKey: GJZJQBJQHYDLNL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.54, ALogP 3.02, HBA 6, HBD 2, PSA 88.91, QED 0.54
Compound (SMILES): COc1ccc(CN2C(=O)Cc3ccccc3C2=O)cc1
InChIKey: GTFIXYRYXVQGML-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 281.31, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC(C)C)s1
InChIKey: HSMBFKVOTOXWBD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.54, ALogP 3.65, HBA 9, HBD 1, PSA 98.73, QED 0.57
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)on1
InChIKey: YUGWEICZKZBDGT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 315.37, ALogP 1.79, HBA 5, HBD 1, PSA 67.6, QED 0.82
Compound (SMILES): Cc1ncc(C(=O)O)c(C(=O)O)c1N
InChIKey: DJLBIUFTBMJHPG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 196.16, ALogP 0.37, HBA 4, HBD 3, PSA 113.51, QED 0.63
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1CC1COc2ccccc2O1
InChIKey: GSFHOSYSNDVKNB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.79, ALogP 3.37, HBA 4, HBD 0, PSA 40.46, QED 0.64
Compound (SMILES): CCCN(CCC)CCCN=C(S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIKey: JOWHAUBDIRDYTL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.73, ALogP 4.89, HBA 5, HBD 2, PSA 47, QED 0.21
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(OC(C)=O)c(OCC)c2[N+](=O)[O-])SC1=S
InChIKey: NZIHRACITJCKQT-LCYFTJDESA-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 408.46, ALogP 3.31, HBA 8, HBD 0, PSA 98.98, QED 0.13
Compound (SMILES): CCCCN(C)C(=O)C1CCN(CCCc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: DJAADJYLYNTVBC-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 316.49, ALogP 3.59, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(Cl)cc1Cl
InChIKey: GKPWWNFFSBEMCP-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 465.41, ALogP 4.88, HBA 6, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: GNIRJDOKLRDDOJ-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 504.66, ALogP 3.75, HBA 5, HBD 1, PSA 72.96, QED 0.57
Compound (SMILES): CC1=NN(C(C#N)c2ccccc2)C(c2ccccc2)C1
InChIKey: HGBQDGFEQHUTSS-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 275.36, ALogP 4.07, HBA 3, HBD 0, PSA 39.39, QED 0.85
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: WSKCZZJHPRBJLI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.42, ALogP 3.19, HBA 6, HBD 2, PSA 98.97, QED 0.57
Compound (SMILES): CCC(=O)N(Cc1cc2cc(OC)ccc2nc1O)c1cc(C)ccc1C
InChIKey: UMSXZOXXWUFMKP-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 364.45, ALogP 4.51, HBA 4, HBD 1, PSA 62.66, QED 0.72
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: SQRGXHZOEIEWEC-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.26, ALogP 4.87, HBA 3, HBD 1, PSA 62.55, QED 0.64
Compound (SMILES): CCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)c1ccco1
InChIKey: NCLGLUHLDJQBAR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.38, ALogP 3.59, HBA 5, HBD 1, PSA 75.8, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nc(C)c(Cc3ccccc3)c(O)n2)CC1
InChIKey: HCFXNZCURFIPRV-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 464.59, ALogP 3.53, HBA 7, HBD 1, PSA 78.79, QED 0.42
Compound (SMILES): CCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1.Cl
InChIKey: FCLBFXGXOWMQLD-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 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 309.84, ALogP 3.22, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(-c3ccccc3)nn12
InChIKey: HVEWFGRBWMSTKC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.31, ALogP 3.16, HBA 5, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(N(C)C)cc1)c1ccccc1
InChIKey: NGBHMUVCEXFXML-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 418.49, ALogP 4.69, HBA 5, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIKey: JAZJXHCJXAKHIZ-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 333.41, ALogP 5.54, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CCNc1nc(SCCOc2ccc(Cl)cc2Cl)nc(N(C)C)n1
InChIKey: XQRGYPGMSXNSLK-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 388.32, ALogP 3.85, HBA 7, HBD 1, PSA 63.17, QED 0.54
Compound (SMILES): COC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: OOIQVANQPUBVEG-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 388.88, ALogP 3.8, HBA 7, HBD 1, PSA 69.04, QED 0.49