lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccc3c(c2)OCO3)CC(C)O1
InChIKey: QHNOUQJNDDRBIG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.51, ALogP 2.9, HBA 8, HBD 1, PSA 109.6, QED 0.62
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: QYKYJESQJHDYNA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.46, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N2CCC3(CC2)OCCO3)cc1
InChIKey: RAOHKEJBOQABAB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 388.51, ALogP 3.02, HBA 5, HBD 1, PSA 60.03, QED 0.84
Compound (SMILES): CCc1ccc(NC2=NCC(c3ccccc3)S2)cc1
InChIKey: ZKUXVDGYMKPMBR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.41, ALogP 4.51, HBA 3, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1NC(=O)c1c[nH]c2ccccc12
InChIKey: QLPJOBBIJIWDOA-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.44, ALogP 2.63, HBA 6, HBD 3, PSA 104.11, QED 0.5
Compound (SMILES): OC1=C2C(=Nc3nc4ccccc4n3C2c2ccncc2)CCC1
InChIKey: GMQVAEPBORNVRN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.36, ALogP 4.1, HBA 5, HBD 1, PSA 63.3, QED 0.73
Compound (SMILES): Oc1nc2ccccc2c2oc(CCl)nc12
InChIKey: UKORJITXSYAZRG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 234.64, ALogP 2.82, HBA 4, HBD 1, PSA 59.15, QED 0.66
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N(C)Cc3nnc(C)o3)no2)c(Cl)c1
InChIKey: YRZRUJGKLSAALK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.8, ALogP 2.88, HBA 8, HBD 0, PSA 103.72, QED 0.6
Compound (SMILES): CN(CCc1ccccn1)C(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl
InChIKey: ORXBNKXEHOUQRP-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 449.82, ALogP 4.37, HBA 6, HBD 0, PSA 76.53, QED 0.45
Compound (SMILES): Cc1ccc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1
InChIKey: KRRROLDQDLWUGG-WOSMYTDYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 413.48, ALogP 2.41, HBA 7, HBD 1, PSA 107.95, QED 0.6
Compound (SMILES): Cc1ccc2cc(C=C3C(=O)NC(=O)NC3=O)c(O)nc2c1
InChIKey: NJVLVIDKJOCAQR-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  78950 nM (pChEMBL 4.103000164031982)
Descriptors: MW 297.27, ALogP 1, HBA 5, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4)n3)CC2)c1
InChIKey: FIJDSCCNFLYZSZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.48, ALogP 2.53, HBA 8, HBD 2, PSA 92.43, QED 0.66
Compound (SMILES): C[N+]1(CC(=O)OCCCc2ccccc2)CCCCC1.[I-]
InChIKey: YMBLDWSOHVTQQL-UHFFFAOYSA-M
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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 276.4, ALogP 2.79, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1O
InChIKey: MDAFSWRNBQNJQH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.39, ALogP 2.77, HBA 5, HBD 3, PSA 96.89, QED 0.71
Compound (SMILES): O=C1C2CCCCC2C(=O)N1c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIKey: SVTMAEHUWSQSBL-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 371.44, ALogP 4.02, HBA 5, HBD 1, PSA 92.55, QED 0.49
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2ccccc2)n1-c1ccc(F)cc1
InChIKey: CCOVNSLUPXCWOQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2440 nM (pChEMBL 5.61299991607666)
Descriptors: MW 421.5, ALogP 4.07, HBA 6, HBD 1, PSA 64.74, QED 0.46
Compound (SMILES): Cc1ccc(O)c(C(=O)CC(=O)c2cccc(F)c2)c1
InChIKey: WDTPYUPMJGKEMJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.28, ALogP 3.3, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): CCN1CCN(C(S)=Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1
InChIKey: WXFZJBBAKRXUGL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.54, ALogP 2.68, HBA 5, HBD 1, PSA 53.73, QED 0.49
Compound (SMILES): OCC1(CCc2ccccc2)CCN(Cc2cc(F)ccc2-n2cccn2)CC1
InChIKey: YBUUWIMATLDIMS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92463 nM (pChEMBL 4.033999919891357)
Descriptors: MW 393.51, ALogP 4.22, HBA 4, HBD 1, PSA 41.29, QED 0.65
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIKey: QLSIJAJWVXYKMK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 579.59, ALogP 5.22, HBA 6, HBD 0, PSA 73.82, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: NGTILNJIQLWAAI-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 13810 nM (pChEMBL 4.860000133514404)
Descriptors: MW 373.82, ALogP 3.21, HBA 6, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: GXWOZLUDXOONHR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.28, ALogP 3.26, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1cccc(C(=O)N2CCN(Cc3ccccn3)CC2)c1OC.O=C(O)C(=O)O
InChIKey: IQBJOFYZMCCNFP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.41, ALogP 2.06, HBA 5, HBD 0, PSA 54.9, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1csc(NC(=O)CN2CCOCC2)n1
InChIKey: PJNCVPFWEXEDAB-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 356.45, ALogP 2.87, HBA 5, HBD 2, PSA 70.25, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1C
InChIKey: AQLGTFFGNAGJOX-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.45, ALogP 2.7, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(COC(=O)c3cccc(Cl)c3)c(-c3ccccc3)nn2C)cc1
InChIKey: HTFBFQSNFRLVQC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.97, ALogP 5.24, HBA 6, HBD 0, PSA 78.26, QED 0.35
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)COc1ccccc1
InChIKey: HZZQQVBYBMLLFF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.38, ALogP 3.14, HBA 3, HBD 1, PSA 43.26, QED 0.76
Compound (SMILES): O=C(O)/C=C/C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: OWTSNDGZQSKJQD-ZHACJKMWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.31, ALogP 3.66, HBA 2, HBD 2, PSA 70.16, QED 0.57
Compound (SMILES): NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: QVFGOMDJCDVFCC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 473.94, ALogP 2.11, HBA 6, HBD 2, PSA 126.64, QED 0.68
Compound (SMILES): O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1cccs1
InChIKey: MDISLVYWXKNODD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.49, ALogP 4.31, HBA 5, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): O=C(c1coc(=O)c(Br)c1)N1CCCc2ccccc21
InChIKey: OPFYRSXNSBYGDF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.17, ALogP 3, HBA 3, HBD 0, PSA 50.52, QED 0.81
Compound (SMILES): Cl.O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)NCCCN1CCOCC1
InChIKey: OWYOJDKZKJDISL-VRTOBVRTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.56, ALogP 3.16, HBA 7, HBD 1, PSA 77.85, QED 0.4
Compound (SMILES): CCNC(=O)COc1ccc(/C=C2\COc3ccccc3C2=O)cc1OC
InChIKey: LDHYSALIZHCBFY-XNTDXEJSSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.4, ALogP 2.87, HBA 5, HBD 1, PSA 73.86, QED 0.79
Compound (SMILES): CCn1c(O)c(N=NC(=O)c2ccc(CSc3nncn3C)cc2)c2ccccc21
InChIKey: LKAHDJSAFJXCCK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.5, ALogP 4.71, HBA 8, HBD 1, PSA 97.66, QED 0.36
Compound (SMILES): CC#CCN(CC#CC)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1
InChIKey: UUTKTPGHPRSOMO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.41, ALogP 0.71, HBA 7, HBD 0, PSA 90.21, QED 0.71
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCOCC3)no2)c1
InChIKey: SXKPRLHIONCNJC-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 288.3, ALogP 1.82, HBA 5, HBD 0, PSA 64.8, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1
InChIKey: GVQVPWIXBYSXAK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.5, ALogP 5.03, HBA 7, HBD 0, PSA 68.92, QED 0.33
Compound (SMILES): O=C(O)CCCc1sccc1N=Nc1c(O)ccc2ccccc12
InChIKey: WEIJHIKGHDELEJ-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 340.4, ALogP 5.43, HBA 5, HBD 2, PSA 82.25, QED 0.59
Compound (SMILES): CCCCN=C(S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: WLCYUFXGZYFLRT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.56, ALogP 4.48, HBA 2, HBD 1, PSA 18.84, QED 0.35
Compound (SMILES): CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1
InChIKey: HDTWBHIJSVWEBQ-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 413.52, ALogP 3.62, HBA 6, HBD 1, PSA 63.27, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(O)n3nc(-c4ccc(Cl)cc4)cc3n2)cc1
InChIKey: UNNGURMHBTWKOB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.76, ALogP 4.33, HBA 6, HBD 1, PSA 93.56, QED 0.43
Compound (SMILES): Cc1sc(NC(=O)CSc2nnnn2C2CCCCC2)c(C#N)c1C
InChIKey: XMDUVSXYPFNFKW-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 376.51, ALogP 3.46, HBA 8, HBD 1, PSA 96.49, QED 0.8
Compound (SMILES): Oc1nc(C(Cl)(Cl)Cl)nc2ccc3ccccc3c12
InChIKey: BUXAYGYOWBWPRS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.57, ALogP 4.32, HBA 3, HBD 1, PSA 46.01, QED 0.5
Compound (SMILES): N#Cc1c(O)nc2c(c1-c1cccnc1)COc1ccccc1-2
InChIKey: HMFMDZNXKPMHFS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.31, ALogP 3.28, HBA 5, HBD 1, PSA 79.03, QED 0.75
Compound (SMILES): Cc1cc(C)nc(N=Nc2c(O)n(Cc3ccc(Cl)cc3)c3ccccc23)n1
InChIKey: ZWZHUUPFBHRHCK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.86, ALogP 5.87, HBA 6, HBD 1, PSA 75.66, QED 0.44
Compound (SMILES): CSc1cc(-c2ccccc2)n(Cc2ccc(Cl)cc2Cl)c(=O)c1C#N
InChIKey: AWRHBIJUBLUIGV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.32, ALogP 5.46, HBA 4, HBD 0, PSA 45.79, QED 0.55
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)N4CCN(c5ccccn5)CC4)cc23)c1
InChIKey: ATFJZKDXNYHJPH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.54, ALogP 3.67, HBA 7, HBD 0, PSA 63.49, QED 0.49
Compound (SMILES): CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)CC1
InChIKey: GDDFJWICBOXKPY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.91, ALogP 0.88, HBA 8, HBD 0, PSA 68.3, QED 0.63
Compound (SMILES): C=CCc1c(C)nc2cc(-c3ccccc3)nn2c1O
InChIKey: XRPMJDDEQLQVSP-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 265.32, ALogP 3.14, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): Cc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C
InChIKey: YYQJMUZUTIQOHV-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 281.38, ALogP 4.57, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CSc1ccccc1NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: DNDPLKCBLWWJCA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.25, ALogP 4.73, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Cc1ccc(Cl)c2c(C3=NC(=S)NC3=O)c(O)[nH]c12
InChIKey: LRCOOSVSWFTQSZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 293.74, ALogP 2.04, HBA 3, HBD 3, PSA 77.48, QED 0.7
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1N1C(=O)Nc2ccccc2N1O
InChIKey: XGXSVCNPTXUVMD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.44, ALogP 4.75, HBA 6, HBD 2, PSA 82.11, QED 0.62
Compound (SMILES): COc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)c(OC)c1
InChIKey: NMSWTVDSVSOVPS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.45, ALogP 2.59, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): NC1=NC(=O)/C(=C\c2ccco2)S1
InChIKey: NCXZSLKNRQCDMA-GQCTYLIASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 194.22, ALogP 1.21, HBA 4, HBD 1, PSA 68.59, QED 0.68
Compound (SMILES): Cc1cc(C)n2cc(CSc3ncccc3C(=O)O)nc2n1
InChIKey: SCHSTYMQIAXRAL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.37, ALogP 2.73, HBA 6, HBD 1, PSA 80.38, QED 0.75
Compound (SMILES): Cc1c(NC(=O)CN2CC(C)OC(C)C2)c(=O)n(-c2ccccc2)n1C.O=C(O)C(=O)O
InChIKey: NDUGTEIZMOPGJI-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  83130 nM (pChEMBL 4.079999923706055)
Descriptors: MW 358.44, ALogP 1.53, HBA 6, HBD 1, PSA 68.5, QED 0.9
Compound (SMILES): CCCCOc1ccc(Cc2nnc(S)n2N)cc1
InChIKey: CFVACFHQAAUYNZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 66800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 278.38, ALogP 2.05, HBA 6, HBD 2, PSA 65.96, QED 0.48
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(N=C(S)N(CC)CC)ccc3n2)CC1
InChIKey: HLWSDOKFCOSYBI-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 385.58, ALogP 3.94, HBA 4, HBD 1, PSA 34.97, QED 0.48
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc3cccnc3n2C)sc(C(C)=O)c1C
InChIKey: YPKNPIXLDYZYKG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.53, ALogP 3.45, HBA 9, HBD 1, PSA 103.18, QED 0.35
Compound (SMILES): CCC(O)C1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1
InChIKey: WFMXTPCOYXNHNJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 5.33, HBA 5, HBD 1, PSA 54.43, QED 0.43
Compound (SMILES): Cc1cc(SCC(=O)c2cccs2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: KPJSSYRKHIOJOK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 379.51, ALogP 5.05, HBA 6, HBD 0, PSA 47.26, QED 0.28
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc(-c3ccco3)ccc12
InChIKey: PJZTTXDSEFCLRR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.28, ALogP 5.15, HBA 5, HBD 2, PSA 81.15, QED 0.49
Compound (SMILES): Cn1c(SCc2ccc(Br)cc2)nnc1-c1cccs1
InChIKey: YVDQCZIRVJITFV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.31, ALogP 4.6, HBA 5, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=S)NC(C)=O)sc(C)c1C
InChIKey: JHVJIDRZAXRMJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.41, ALogP 2.37, HBA 5, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: LEFXPFWMGBYWKX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.52, ALogP 3.16, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): Cc1nc2nc(-c3ccc(Cl)cc3)nn2c(C)c1Cl
InChIKey: SRRDYCWINGNKRX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.16, ALogP 3.71, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CC(Nc1nnc(S)nc1O)C(=O)OCc1ccccc1
InChIKey: LDLKUNXNYVANLX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.35, ALogP 1.41, HBA 8, HBD 3, PSA 97.23, QED 0.57
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2ccccc2F)CC1
InChIKey: GFFOZNLFZNQLGH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.5, ALogP 3.25, HBA 6, HBD 2, PSA 86.9, QED 0.53
Compound (SMILES): COc1ccc(C)cc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O
InChIKey: SKYSQMLWQSQGRR-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 348.83, ALogP 3.57, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC1CC2=C(N=C(S)NC2c2cccc(F)c2)/C(=C/c2cccc(F)c2)C1
InChIKey: PYYRKZQWKUWYCM-MHWRWJLKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.48, ALogP 5.66, HBA 2, HBD 2, PSA 24.39, QED 0.64
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1OC
InChIKey: DZVJIXOOKHHJSO-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 338.39, ALogP 3.54, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): Cc1cc(-c2ccccc2)nc(-c2ccccc2)c1C
InChIKey: ZSAQYCPABZZALP-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 259.35, ALogP 5.03, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(-c2c(O)c3ccccc3c3nc4ccccc4nc23)cc1
InChIKey: LAUIWXPZUXGMAL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.36, ALogP 5.22, HBA 5, HBD 1, PSA 89.15, QED 0.2
Compound (SMILES): CN(C)C=O.O=C(/C=C/c1cccs1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1
InChIKey: LRZGAQVTFRMFMT-HAAWTFQLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 611.57
Compound (SMILES): O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)C1CC1
InChIKey: LXSZLENTRSCMFB-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 288.33, ALogP 2.89, HBA 5, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)nc(S)n2-c1ccccc1
InChIKey: AIHFDVZZSAZCQP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.3, ALogP 3.22, HBA 5, HBD 1, PSA 60.96, QED 0.44
Compound (SMILES): Cc1cccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)c1
InChIKey: LVDCHXWLCCUJQM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.56, ALogP 4.03, HBA 5, HBD 1, PSA 74.91, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N2CCCC2)cc1
InChIKey: ARCFJTJGOPJWOX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.59, ALogP 3.84, HBA 6, HBD 1, PSA 84.3, QED 0.4
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2[nH]c(-c3ccccc3F)nc3ncnc2-3)cc1
InChIKey: LAVDVVFRAAVHHU-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.5, ALogP 4.96, HBA 5, HBD 2, PSA 83.56, QED 0.34
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)ccc1O
InChIKey: DDERMKMQVPGFCP-DHZHZOJOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.56, ALogP 3.08, HBA 7, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(Cc4cccnc4)c3nc12
InChIKey: SUJXYFPBVPQZKX-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 11564 nM (pChEMBL 4.940000057220459)
Descriptors: MW 473.54, ALogP 0.94, HBA 9, HBD 2, PSA 117.61, QED 0.4
Compound (SMILES): Nc1nc(-c2ccccc2)nn1C(=O)c1ccco1
InChIKey: PNSXDIOSECJTSX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in human HeLa cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 254.25, ALogP 1.81, HBA 6, HBD 1, PSA 86.94, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc3cccnc3s2)cc1NC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: UGZBLEJEPMRJSI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.54, ALogP 6.54, HBA 5, HBD 1, PSA 64.11, QED 0.34
Compound (SMILES): CCCCCCSC1=C(C#N)C(=O)NC2(CCCCC2)S1
InChIKey: NRGRUKVABPMMOW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.52, ALogP 4.56, HBA 4, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): O=C(CCC(=O)c1ccc[nH]1)c1ccc(Cl)cc1
InChIKey: PQIBEGDCDOUJKM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.71, ALogP 3.51, HBA 2, HBD 1, PSA 49.93, QED 0.84
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1Br
InChIKey: VUCSNNWLBWXPPJ-ONEGZZNKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.08, ALogP 2.93, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)[nH]n1
InChIKey: FNPDABSJSCYSGE-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 571.68, ALogP 2.78, HBA 8, HBD 3, PSA 134.12, QED 0.24
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(NC3CC3)SC2)c1C
InChIKey: NEECBCIDWXRODK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.42, ALogP 2.37, HBA 6, HBD 2, PSA 78.84, QED 0.83
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCc3nn[nH]n3)c(C)c2oc1=O
InChIKey: QJEVNXFZDAPKHU-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 21260 nM (pChEMBL 4.670000076293945)
Descriptors: MW 344.33, ALogP 1.22, HBA 8, HBD 1, PSA 120.2, QED 0.54
Compound (SMILES): c1ccc(CCN2CN=C(Nc3nc4ccccc4o3)NC2)cc1
InChIKey: DWOFIMUFCYMGPZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.38, ALogP 2.66, HBA 6, HBD 2, PSA 65.69, QED 0.77
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CC(C)CC(C)C3)n2)c1
InChIKey: DYYRJOCIJUXOQL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.43, ALogP 3.5, HBA 7, HBD 2, PSA 110.21, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1
InChIKey: BWLBTNBENBKXPH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.27, ALogP 2.67, HBA 4, HBD 1, PSA 60.33, QED 0.94
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C\NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C(=O)NC1=S
InChIKey: FBTHGRKYCPQOEI-LUAWRHEFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.5, ALogP -0.47, HBA 11, HBD 3, PSA 135.29, QED 0.2