lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccccc1N1CCCCC1
InChIKey: YFIOWPSMHSZFEY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.84, ALogP 4.59, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): N#CCc1c(C#N)c(N)nc(N2CCCC(O)C2)c1C#N
InChIKey: QDLQQZLBGTXWHQ-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.31, ALogP 0.43, HBA 7, HBD 2, PSA 133.75, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: SDLKTALCPLLBPF-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 416.54, ALogP 2.94, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(S(=O)(=O)NC45CC6CC(CC(C6)C4)C5)cc3)nc2n1
InChIKey: XZWYUOHQPZZLRD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 516.57, ALogP 3.87, HBA 7, HBD 2, PSA 118.35, QED 0.51
Compound (SMILES): NC(=O)/C(=C\c1ccccc1)NC(=O)/C=C/c1ccccc1
InChIKey: CETUYWZJGFCKFC-VUWKKMCJSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 292.34, ALogP 2.34, HBA 2, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1c1ccco1
InChIKey: LMTPOXQJFYCTHO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.57, ALogP 5.24, HBA 7, HBD 2, PSA 104.36, QED 0.42
Compound (SMILES): CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NC1CCCC(C)C1C
InChIKey: GIYJAHFZFIFJNK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 500.02, ALogP 3.58, HBA 7, HBD 2, PSA 127.64, QED 0.29
Compound (SMILES): NC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIKey: BYNIPDMEEGPGIQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 310.4, ALogP 2.2, HBA 6, HBD 1, PSA 82.28, QED 0.48
Compound (SMILES): O=C(/C=C/c1cn(CC(O)CN2CCCCC2)c2ccccc12)c1cccs1
InChIKey: VKEYFMSDOKCVMT-ZHACJKMWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.54, ALogP 4.45, HBA 5, HBD 1, PSA 45.47, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)Nc2cc(OC)ccc2OC)c(C)n1CC
InChIKey: GGJPEECDLHLQFK-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 374.44, ALogP 3.57, HBA 6, HBD 1, PSA 78.79, QED 0.75
Compound (SMILES): CCC(Oc1ccc2c(c1)C(=O)CC(C)(C)O2)C(=O)NCCN1CCCCCC1.O=C(O)C(=O)O
InChIKey: NDNANUZHISXBTR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.54, ALogP 3.58, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): Cl.c1coc(CNc2nc(N3CCCCC3)nc3ccccc23)c1
InChIKey: UQEWZDFNVNATCI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 3.83, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): C=CCN=C([S-])/C(=C(/O)c1ccccc1Br)[n+]1ccccc1
InChIKey: SQWNPVOMGNWSEN-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 375.29, ALogP 3.75, HBA 3, HBD 1, PSA 36.47, QED 0.22
Compound (SMILES): CCOC(=O)Cn1c2ccc(F)cc2c2nc(C)sc21
InChIKey: AUUGWJKFTKFAPT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 292.34, ALogP 3.26, HBA 5, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1nonc1C
InChIKey: CHJMBWSTSDCIKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.3, ALogP 1.91, HBA 7, HBD 2, PSA 119.34, QED 0.7
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCCc3ccc(Cl)cc3)c2)cc1
InChIKey: BXZCJWYQIBQILZ-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 493.41, ALogP 4.8, HBA 4, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccn2)c2nc(-c3cccs3)cc(C(=O)NCc3ccco3)c12
InChIKey: LOLVEFCWAUXSIM-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 415.48, ALogP 4.38, HBA 7, HBD 1, PSA 85.84, QED 0.46
Compound (SMILES): C=CCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: BOWXVSBRCKAMCQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.43, ALogP 1.79, HBA 6, HBD 3, PSA 131.49, QED 0.56
Compound (SMILES): O=C(CNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1
InChIKey: NZHMPVZWRXOJQO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.44, ALogP 1.61, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): C[C@]12CC(O)C3C(CCC4=CC(=O)CC[C@@]43C)C1CCC2c1csc(-c2ccccc2)n1
InChIKey: DIDVQQHUMYJCEX-MAQXFPKWSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 447.64, ALogP 6.4, HBA 4, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): Cc1cc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)no1
InChIKey: UIIIMVJCKKJPCH-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 450.52, ALogP 2.73, HBA 8, HBD 0, PSA 86.96, QED 0.44
Compound (SMILES): CN1CCC2(CC1)N=C(S)C(c1ccc(F)cc1)=N2
InChIKey: VAGKDDNUHCEWEH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.37, ALogP 2.38, HBA 3, HBD 1, PSA 27.96, QED 0.78
Compound (SMILES): CCOC(=O)Cn1c(S(=O)(=O)Cc2ccccc2Cl)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: AOSDZLRTDOMJRD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 495, ALogP 5.41, HBA 6, HBD 0, PSA 78.26, QED 0.31
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Cl)c2)NC1=S
InChIKey: WBGCEFSMDLRXAN-DHDCSXOGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.86, ALogP 3.3, HBA 4, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): O=S(=O)(Cc1cc(-c2ccccc2Cl)no1)c1ccccc1
InChIKey: CJWPMHSLZGZEQC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.8, ALogP 3.97, HBA 4, HBD 0, PSA 60.17, QED 0.72
Compound (SMILES): O=C(CSc1ccc(F)cc1)NCCSc1ccccc1
InChIKey: YWNPBMVEOXMMSG-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 321.44, ALogP 3.83, HBA 3, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): CCCn1c2c(c(O)c(C(=O)NCCCN(CC)CC)c1=O)CCCC2.Cl
InChIKey: JIRMMOBATYCZPA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.5, ALogP 2.3, HBA 5, HBD 2, PSA 74.57, QED 0.66
Compound (SMILES): CSc1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1
InChIKey: ATVHUOIPNXHQRQ-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 376.94, ALogP 4.53, HBA 6, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIKey: CEIDHFSEEGVCCF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.33, ALogP 3.83, HBA 5, HBD 2, PSA 88.41, QED 0.61
Compound (SMILES): CCOC(=O)C(C)(C)N(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: UUZQLOXXNOWWIC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.93, ALogP 4.09, HBA 6, HBD 0, PSA 106.82, QED 0.34
Compound (SMILES): COC(=O)c1ccc2c(c1)S(=O)(=O)N=C(NCc1ccco1)S2
InChIKey: IEFFIVYJOQAHEU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.39, ALogP 2.01, HBA 7, HBD 1, PSA 97.97, QED 0.84
Compound (SMILES): CC(C)c1ccc(Nc2nnc(SCC(=O)c3nnc(-c4ccccc4)o3)s2)cc1
InChIKey: VFDYUGURZMDABK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.55, ALogP 5.43, HBA 9, HBD 1, PSA 93.8, QED 0.29
Compound (SMILES): Cc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccccc2)o1
InChIKey: ZHCLZYKTVLTSOC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.84, ALogP 4.08, HBA 5, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(C3C(C#N)=C(N)Oc4[nH]nc(C)c43)o2)cc1
InChIKey: JKTOYRRIZGTMHN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.36, ALogP 3.2, HBA 6, HBD 2, PSA 110.09, QED 0.75
Compound (SMILES): CCOCCCn1c(NN)nc2ccccc2c1=O
InChIKey: OXCPMKWHHVJZSJ-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 262.31, ALogP 1.11, HBA 6, HBD 2, PSA 82.17, QED 0.46
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)nc1
InChIKey: QZHNYZPOAYSBDR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.36, ALogP 3.08, HBA 4, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): CCOc1c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)ccc(Cl)c1Cl
InChIKey: FOHQZHZDYGDEOI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in SK-N-AS cells expressing NFkappaB (unknown origin) assessed as reduction in TNFalpha-induced NFkappaB transcriptional activity preincubated for 30 mins before TNFaplha stimulation and measured after 6 to 8 hrs by dual-glo luciferase assay
Measurement: IC50 = 56100 nM (pChEMBL 4.25)
Descriptors: MW 409.38, ALogP 3.98, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccccc2N=C1CC
InChIKey: JSHVGDAOCSIQFB-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 447.32, ALogP 5.5, HBA 5, HBD 3, PSA 91.82, QED 0.53
Compound (SMILES): Cc1ccc(-c2csc(NNC(=O)c3ccccc3)n2)cc1
InChIKey: RVXKFOYRNJKTKO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.39, ALogP 3.88, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): N#CCSc1nnc2nc3c(c(O)n12)C1(CCCCC1)Cc1ccccc1-3
InChIKey: SGNNNDDWYPXSEX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.47, ALogP 3.87, HBA 7, HBD 1, PSA 87.1, QED 0.68
Compound (SMILES): CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(C)C2C1
InChIKey: MCYBHRADOGIMPJ-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 281.32, ALogP 0.81, HBA 5, HBD 1, PSA 117.7, QED 0.7
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)c(O)c1
InChIKey: HPCHBDPPKKTGFV-FNORWQNLSA-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 302.36, ALogP 2.82, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): CCNc1nc(NCC)nc(SCCOC(=O)Nc2ccc(Cl)cc2Cl)n1
InChIKey: GXZOAZOEMKZYIT-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 431.35, ALogP 4.38, HBA 8, HBD 3, PSA 101.06, QED 0.4
Compound (SMILES): O=C(CCl)N(CCCNC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIKey: RPFLJHUKWQKWPO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.71, ALogP 2.24, HBA 4, HBD 1, PSA 92.55, QED 0.35
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)cc1
InChIKey: WJXCQZORJATLNT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 381.45, ALogP 4.85, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): O=C(OCC(=O)N1CCCC1)c1cccs1
InChIKey: REQTZGNWVOJADT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 239.3, ALogP 1.53, HBA 4, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): Cc1cc2c(c(=O)n1CC1CCCO1)C(c1ccco1)C(C#N)=C(N)O2
InChIKey: CUHQJIDVLOUJRZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.38, ALogP 2.15, HBA 7, HBD 1, PSA 103.41, QED 0.91
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: PJPMLGHIPLKCKL-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.41, ALogP 3.5, HBA 5, HBD 0, PSA 49.58, QED 0.72
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: FZSMTMWLJIFRND-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 300.81, ALogP 5.31, HBA 3, HBD 0, PSA 36.68, QED 0.7
Compound (SMILES): CCc1cc(-c2[nH]ncc2-c2nc3ccccc3n2C)c(O)cc1O
InChIKey: KGKHMIDZXHFCKO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 3, PSA 86.96, QED 0.53
Compound (SMILES): CCSc1nnc(NC(=O)CSc2c(Cl)cccc2Cl)s1
InChIKey: RVVLUPOXMGPVRA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.35, ALogP 4.69, HBA 6, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): Nc1c(-c2ccccc2)nc(Cl)nc1-c1ccccc1
InChIKey: SLOSQZWEGNDMAF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.75, ALogP 4.05, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): O=C(NC1=NCCS1)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIKey: YENPLWYCKDTDHC-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 365.69, ALogP 4.69, HBA 4, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)c1ccc(Cl)s1
InChIKey: RBTYYVCYANNZJT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.77, ALogP 3.23, HBA 6, HBD 0, PSA 65.49, QED 0.6
Compound (SMILES): COc1ccccc1-n1c(O)cc(=O)nc1SCC(=O)N1CCOCC1
InChIKey: GBDRLYUORVMYDE-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 377.42, ALogP 0.9, HBA 8, HBD 1, PSA 93.89, QED 0.61
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Oc1ccc(Cl)cc1
InChIKey: CMGHRIMZAHPQFO-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 343.77, ALogP 3.32, HBA 4, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): CCCOc1ccccc1N=C(NC(=O)COc1ccc(OC)cc1)Nc1nc(C)cc(C)n1
InChIKey: PYKVRHLPVZGMEB-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 463.54, ALogP 4.19, HBA 7, HBD 2, PSA 106.96, QED 0.36
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CC(C)C
InChIKey: YDYBMXFXAJOUSZ-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 457.55, ALogP 3.82, HBA 8, HBD 0, PSA 89.98, QED 0.43
Compound (SMILES): Cl.OCc1cc(CO)c(O)c(CCc2ccccc2)n1
InChIKey: KCOOOYPLOZBEIY-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 259.3, ALogP 1.56, HBA 4, HBD 3, PSA 73.58, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(-c3cccnc3)ccc2C#N)no1
InChIKey: LKTQVOUZZGGVKY-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 351.39, ALogP 3.04, HBA 7, HBD 1, PSA 104.7, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)cc1
InChIKey: QOEOKUAZHXOIRZ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.44, ALogP 3.62, HBA 5, HBD 0, PSA 58.81, QED 0.7
Compound (SMILES): CCN1/C(=C2\OC(=S)N(C)C2=O)C=Cc2ccccc21
InChIKey: MVZSPWRLLAHZIO-SEYXRHQNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.36, ALogP 2.52, HBA 4, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc(Br)c1OC
InChIKey: PRJJDVDTYUCGMX-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 15830 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.29, ALogP 3.51, HBA 6, HBD 4, PSA 116.28, QED 0.47
Compound (SMILES): COc1ccc(-c2c(C)nn(-c3ccccc3)c2N)cc1
InChIKey: XWFHNGQRBFOHTN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.34, ALogP 3.44, HBA 4, HBD 1, PSA 53.07, QED 0.8
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)CC2C)c1
InChIKey: UUVVCENGJWLYTE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.65, ALogP 3.68, HBA 5, HBD 0, PSA 73.82, QED 0.56
Compound (SMILES): CCCCOc1ccc(C(=O)NCc2ccco2)cc1
InChIKey: UROFLSCZXCYRQT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 273.33, ALogP 3.39, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): Cc1cc(C)n(C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)n1
InChIKey: LWIPZUCGWLUWQO-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.19, ALogP 3.31, HBA 4, HBD 0, PSA 55.2, QED 0.79
Compound (SMILES): FC(F)c1nc2ccccc2[nH]1
InChIKey: PURNIHSRWGYONZ-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 168.15, ALogP 2.5, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): C=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CCC(C)C)c1C
InChIKey: NXTJTUVFSVXTIB-WOJGMQOQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.48, ALogP 2.61, HBA 6, HBD 2, PSA 113.22, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)NC(=O)CSc2nnc(-c3ccccc3F)n2N)c(C)c1
InChIKey: LKGWXYDLAYUKTN-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 414.47, ALogP 2.86, HBA 7, HBD 3, PSA 114.93, QED 0.44
Compound (SMILES): COc1cccc(OCC(=O)NC2CCCCC2)c1
InChIKey: WXPXDMIUSHAXBK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 263.34, ALogP 2.52, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): COc1cccc(Nc2nnc(SCC(=O)N3CC(C)OC(C)C3)s2)c1
InChIKey: SCFMMLAMUJUTDB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.52, ALogP 3.02, HBA 8, HBD 1, PSA 76.58, QED 0.75
Compound (SMILES): COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)N(C)c1ccccc12
InChIKey: BUJTWSCEMZNHOD-QFIPXVFZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.38, ALogP 1.79, HBA 7, HBD 1, PSA 112.07, QED 0.49
Compound (SMILES): CC(C)n1c(O)c(C2c3cc(Cl)ccc3Oc3[nH]c(=O)n(C(C)C)c(=O)c32)c(=O)[nH]c1=O.N
InChIKey: XQOWNJDGAZQTAD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.87, ALogP 2.19, HBA 8, HBD 3, PSA 139.18, QED 0.43
Compound (SMILES): CC(NCc1ccc(OCc2ccc(Cl)cc2)cc1)C(O)c1ccccc1.Cl
InChIKey: BPLHDLMOVXCIIP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.9, ALogP 5.13, HBA 3, HBD 2, PSA 41.49, QED 0.57
Compound (SMILES): CCN1CCC(CNCc2cn(-c3ccc(OC)cc3)nc2-c2ccccc2Cl)C1
InChIKey: ZRGMBGUBVCLYCQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.98, ALogP 4.63, HBA 5, HBD 1, PSA 42.32, QED 0.57
Compound (SMILES): O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccccc1F
InChIKey: HRGQMQVNCIJPFD-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 6038 nM (pChEMBL 5.21999979019165)
Descriptors: MW 346.36, ALogP 3.93, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21
InChIKey: IMYAUPGHULTHRI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.41, ALogP 3.09, HBA 7, HBD 1, PSA 85.31, QED 0.56
Compound (SMILES): Cc1ccc(SCCN=C(S)Nc2ccccc2)cc1
InChIKey: LAHSABGTQPEPKL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.47, ALogP 4.49, HBA 2, HBD 2, PSA 24.39, QED 0.28
Compound (SMILES): CC(=O)c1cccc(NC(S)=Nc2cccc3ccccc23)c1
InChIKey: JYOUYSCZLGYQOI-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 320.42, ALogP 5.07, HBA 2, HBD 2, PSA 41.46, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CCCOc1ccc(Cl)cc1Cl)CC2
InChIKey: MVQLJTCSSYBLLV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.32, ALogP 4.75, HBA 4, HBD 0, PSA 48, QED 0.6
Compound (SMILES): Cc1ccc(N2C(=O)N(Cc3ccccc3C)c3ccccc3S2(=O)=O)cc1
InChIKey: LLONCFDABAUIKY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.48, ALogP 4.64, HBA 3, HBD 0, PSA 57.69, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccc(C)cc3C)c2=O)cc1
InChIKey: QZTKJYFWTGPKQF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 477.59, ALogP 4.32, HBA 7, HBD 1, PSA 82.33, QED 0.41
Compound (SMILES): Cc1ccc(O)c(-c2cc3ccccc3[nH]2)c1
InChIKey: MUKYIYYGYCUBRL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 3.85, HBA 1, HBD 2, PSA 36.02, QED 0.65
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(SC)nc3sc4c(c23)CCC4)c1N
InChIKey: KJBYQUWXTYDNMT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.48, ALogP 2.85, HBA 9, HBD 1, PSA 95.92, QED 0.43
Compound (SMILES): COc1ccc(/C=C2/N=C(SC)NC2=O)cc1OC
InChIKey: XGVKWXYHPAGRPN-RMKNXTFCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.33, ALogP 1.89, HBA 5, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCCC1
InChIKey: NYLBXJXLAMHKSG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.4, ALogP 4.06, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(N)cc3)cc2N)cc1
InChIKey: MFTHPFSYPRDVIT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.33, ALogP 3.01, HBA 4, HBD 2, PSA 69.86, QED 0.7
Compound (SMILES): CCCCOc1ccc(-c2nnc(-c3cc[n+](C)cc3)o2)cc1.O=S(=O)([O-])c1ccccc1
InChIKey: BDJGIVCYXLLTMW-UHFFFAOYSA-M
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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 310.38, ALogP 3.41, HBA 4, HBD 0, PSA 52.03, QED 0.52
Compound (SMILES): O=c1c2ccccc2nc2c3ccccc3c(NCCN3CCOCC3)nn12
InChIKey: YODBYNWPVLLQTK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.43, ALogP 2.14, HBA 7, HBD 1, PSA 71.76, QED 0.44
Compound (SMILES): CN(CCOC(=O)/C=C/c1ccco1)Cc1ccccc1
InChIKey: JUAZECOXJLFJHX-MDZDMXLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.34, ALogP 2.97, HBA 4, HBD 0, PSA 42.68, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: QIZIDAHUHPZMAM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.56, ALogP 1.94, HBA 8, HBD 0, PSA 68.3, QED 0.43
Compound (SMILES): Cl.OC(COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCN(c2ccccn2)CC1
InChIKey: XSYBTEPJWXZKLV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.42, ALogP 4.68, HBA 5, HBD 1, PSA 48.83, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)c1cnc(Nc2ccccc2Cl)s1
InChIKey: WSHGLWBVGCOIRE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.81, ALogP 4.77, HBA 4, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)cc1
InChIKey: IMFHWPDDDBFPQP-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2642.87 nM (pChEMBL 5.579999923706055)
Descriptors: MW 421.54, ALogP 3.06, HBA 5, HBD 2, PSA 95.58, QED 0.75