lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4cccc5ccccc45)nc3c2)cc1
InChIKey: QUWDHYVVJHSYHA-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 459.53, ALogP 5.1, HBA 5, HBD 2, PSA 93.31, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(C)CC3)cc1
InChIKey: KLJPHYWKWWUFMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.46, ALogP 2.68, HBA 6, HBD 1, PSA 78.25, QED 0.82
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1
InChIKey: HPILVPHVPKUJFW-XBXARRHUSA-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 361.19, ALogP 3.42, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): Cc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1
InChIKey: KRZBWKRPRKNWHY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 351.41, ALogP 3.04, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): C/C(=C\c1ccco1)C1C(C#N)=C(N)Oc2[nH]nc(-c3ccccc3)c21
InChIKey: ORRIBHZQKOAYQB-ZRDIBKRKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.37, ALogP 3.94, HBA 5, HBD 2, PSA 100.86, QED 0.75
Compound (SMILES): CCc1sc(C(=O)N2CCc3ccccc32)cc1C
InChIKey: KPGKYXJUDJZUCU-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 = 9392.18 nM (pChEMBL 5.03000020980835)
Descriptors: MW 271.38, ALogP 3.82, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): O=C(c1oc2ccccc2c1CSCc1ccccc1)N1CCN(c2ncccn2)CC1
InChIKey: RVEBODQJBSWWDN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.56, ALogP 4.62, HBA 6, HBD 0, PSA 62.47, QED 0.43
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccc(N(C)C)cc2)c1
InChIKey: YVUSAXKSOPPPJJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.37, ALogP 3.18, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1OC
InChIKey: BYPNEZMKWKOBHU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.43, ALogP 3.3, HBA 6, HBD 1, PSA 74.49, QED 0.58
Compound (SMILES): COc1ccc(OC)c(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c1
InChIKey: WMOPYCFZTMOOOS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.5, ALogP 3.08, HBA 8, HBD 2, PSA 113.52, QED 0.47
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(SCC(=O)Nc4ccc5c(c4)OCCO5)nc3)nc2c1
InChIKey: JYTPMHNWWVFWMN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.51, ALogP 4.44, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): Cc1cc(C)c(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)c2)c(C)c1
InChIKey: JYDNZIKPNQPVLU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.38, ALogP 4.43, HBA 4, HBD 0, PSA 60.96, QED 0.53
Compound (SMILES): O=C(CN1CCOCC1)Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2.O=C(O)C(=O)O
InChIKey: SDEZJLBPQPKBAR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.5, ALogP 3.07, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): Cc1ccccc1N=C(S)c1nc2ccccc2[nH]1
InChIKey: AUJOAZNORQNXES-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.36, ALogP 3.88, HBA 2, HBD 2, PSA 41.04, QED 0.41
Compound (SMILES): COc1cc(C2CC(=O)c3cnc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc(OC)c1OC
InChIKey: PYAOHVCKODNMDI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.59, ALogP 3.74, HBA 8, HBD 0, PSA 77.02, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1
InChIKey: VMFHPBILVMKRFS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.46, ALogP 4.9, HBA 3, HBD 1, PSA 59.16, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc(/C=C(\C#N)C(N)=S)n2C)cc1
InChIKey: IRQWOJMMSKLDJQ-UKTHLTGXSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.38, ALogP 3.19, HBA 3, HBD 1, PSA 54.74, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(-c3cc([N+](=O)[O-])ccc3C)c(-c3ccccc3)[nH]2)cc1O
InChIKey: UEZCBXVDBWYLOM-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.42, ALogP 5.34, HBA 5, HBD 2, PSA 101.28, QED 0.35
Compound (SMILES): Clc1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIKey: AICXERJZAYCHGW-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 381.85, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.48
Compound (SMILES): CC1CCN(CCCNC(=O)c2coc3nc4ccccc4nc23)CC1
InChIKey: LTLRNWWMPWKCHV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.44, ALogP 3.23, HBA 5, HBD 1, PSA 71.26, QED 0.71
Compound (SMILES): COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccsc1
InChIKey: QFPUQVWIERXJIP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.34, ALogP 1.89, HBA 6, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1
InChIKey: LZOWUCRAMRNJNQ-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 385.45, ALogP 2.47, HBA 7, HBD 1, PSA 112.21, QED 0.72
Compound (SMILES): Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccccc4)c(=N)n(Cc4ccco4)c3nc12
InChIKey: AGAQWWRTLUJMNN-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 446.49, ALogP 2.91, HBA 8, HBD 1, PSA 110.43, QED 0.43
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1
InChIKey: NHXUTKNKEMBESL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.5, ALogP 2.3, HBA 7, HBD 0, PSA 83.7, QED 0.5
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: DUUFYPAVSPYXSB-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 430.26, ALogP 3.49, HBA 6, HBD 1, PSA 102.95, QED 0.48
Compound (SMILES): O=[N+]([O-])CC(c1cccc(Cl)c1)c1c(O)n[nH]c1-c1ccccc1O
InChIKey: BZPUTHWFSYUYKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.77, ALogP 3.55, HBA 5, HBD 3, PSA 112.28, QED 0.48
Compound (SMILES): N#Cc1cc2c(nc1SCC1COc3ccccc3O1)CCC2
InChIKey: PALUSSZHUFEEMV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.41, ALogP 3.37, HBA 5, HBD 0, PSA 55.14, QED 0.81
Compound (SMILES): CS(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N
InChIKey: DRUBTMBQERPLIW-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 306.32, ALogP 1.52, HBA 6, HBD 1, PSA 90.35, QED 0.77
Compound (SMILES): CC(=O)Oc1cc2c3c(c1)/C(=C1/SC(=S)NC1=O)C(=O)N3C(C)(C)C=C2C
InChIKey: SKCXBEBNJYIATC-SQFISAMPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.48, ALogP 3.01, HBA 6, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): COc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)cc3C)CC2)c1
InChIKey: YMQFPOICRLHPSY-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 414.51, ALogP 3.77, HBA 7, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccc(O)cc2)c([N+](=O)[O-])c1
InChIKey: BJRYZTDRHVYPTC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.43, ALogP 3.41, HBA 6, HBD 2, PSA 112.78, QED 0.33
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnn2ccccc12
InChIKey: JYCIIVZLMMQNOO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.73, ALogP 2.92, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): CC/C(Nc1ccc(OC)cc1OC)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: JURSWXLAPRCPEO-OBGWFSINSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.46, ALogP 3.19, HBA 6, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: WZNKOZJKEWWTHY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 493.48, ALogP 3.87, HBA 9, HBD 4, PSA 176.49, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(Br)ccc(=O)c1O
InChIKey: XKZOSKRQFRGZQG-SOFGYWHQSA-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 331.17, ALogP 3.41, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): O=C(O)C1CSC(c2coc3ccccc3c2=O)N1
InChIKey: TXSYNBKANDRRRB-UHFFFAOYSA-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 277.3, ALogP 1.58, HBA 5, HBD 2, PSA 79.54, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(CCCO)c3nc4ccccc4nc23)cc1
InChIKey: LJNWLZKRCZPMSL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.47, ALogP 2.69, HBA 7, HBD 2, PSA 111.1, QED 0.54
Compound (SMILES): Cc1cc2cc(CNC(=O)c3cccs3)ccc2[nH]1
InChIKey: MPKLLIDSJNUSJA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.36, ALogP 3.47, HBA 2, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: LEEADSBKBGVHNS-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.5, ALogP 4.51, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): C=CCn1c(SCc2csc(C)n2)nc2scc(-c3ccc(C)o3)c2c1=O
InChIKey: OCMNDIUMSIHEOO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 415.57, ALogP 5.27, HBA 8, HBD 0, PSA 60.92, QED 0.24
Compound (SMILES): CCOc1ccc(N/C(C)=C/C(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: OBEVFGXAZSSFAG-WYMLVPIESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.39, ALogP 4.06, HBA 5, HBD 1, PSA 56.79, QED 0.64
Compound (SMILES): Cc1cccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)c1
InChIKey: YPZLFANRVHMMLJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 376.51, ALogP 5.18, HBA 4, HBD 1, PSA 37.79, QED 0.46
Compound (SMILES): O=C(CCl)N(c1ccccc1)C1CCS(=O)(=O)C1
InChIKey: KDRMKEHJVHITKA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 29861 nM (pChEMBL 4.53000020980835)
Descriptors: MW 287.77, ALogP 1.45, HBA 3, HBD 0, PSA 54.45, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccccc1
InChIKey: GLOZWQPXJZJOHF-DHZHZOJOSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.37, ALogP 3.42, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): S=C(Nc1ccc2nsnc2c1)N1CCCCC1
InChIKey: KWXFOFBNXPEQAH-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 278.41, ALogP 2.87, HBA 4, HBD 1, PSA 41.05, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1C
InChIKey: VTSXHNQXTSTMOG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.3, ALogP 2.85, HBA 7, HBD 1, PSA 90.14, QED 0.74
Compound (SMILES): Cc1cccc2cc(C#N)c(NCCNC(=O)NC3CCCCC3)nc12
InChIKey: JNSAQTVOUHMDDY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.45, ALogP 3.46, HBA 4, HBD 3, PSA 89.84, QED 0.72
Compound (SMILES): Cc1ccc2nc(-c3ccccc3Cl)cc(C(=O)Nc3cc(C)on3)c2c1
InChIKey: LBUMKMIVJDQDNB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.83, ALogP 5.41, HBA 4, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: WSDSYENNNXQWGH-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 346.43, ALogP 3.48, HBA 5, HBD 0, PSA 41.49, QED 0.72
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nc(C)nc4c3oc3ccccc34)cc2)CC1.Cl
InChIKey: KQEWWCQMRGIPKN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.47, ALogP 4.1, HBA 6, HBD 1, PSA 74.5, QED 0.56
Compound (SMILES): COc1ccc(-c2c[n+](CC(=O)OC3CC(C)CCC3C(C)C)c3n2CCC3)cc1.[Cl-]
InChIKey: FIVURRSVIOUGBX-UHFFFAOYSA-M
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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.57, ALogP 4.4, HBA 4, HBD 0, PSA 44.34, QED 0.52
Compound (SMILES): CCn1c(COc2ccccc2C)nnc1SCC(=O)CC(=O)Nc1ccccc1
InChIKey: SPGIBHCCDZMNQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.53, ALogP 3.88, HBA 7, HBD 1, PSA 86.11, QED 0.39
Compound (SMILES): O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1ccccc1
InChIKey: WJOXYTHYWUBLQU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.32, ALogP 3.34, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): COc1cccc(C(C#N)N2CCCCC2)c1O
InChIKey: QXMYSEITVKCXRB-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 246.31, ALogP 2.45, HBA 4, HBD 1, PSA 56.49, QED 0.89
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3nonc23)CC1
InChIKey: PTANRCXZRPKOCY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.93, ALogP 2.7, HBA 7, HBD 0, PSA 96.61, QED 0.59
Compound (SMILES): Cc1cc(O)[nH]c2nnc(-c3ccccc3)c1-2
InChIKey: GVUZTAQXZLRFAL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Binding affinity to full length Staphylococcus aureus GyrB by STD-NMR spectroscopic analysis
Measurement: IC50 = 840000 nM (pChEMBL 3.0799999237060547)
Descriptors: MW 225.25, ALogP 2.59, HBA 3, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: VBTBIOUHEYUSJG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.91, ALogP 4.29, HBA 4, HBD 2, PSA 95.16, QED 0.48
Compound (SMILES): CN1c2ccccc2C(C)(C)[C@]12C=Cc1cc(O)ccc1O2
InChIKey: UHRBDHPBCHWWAG-LJQANCHMSA-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 = 7882.6 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.37, ALogP 3.92, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CCC2(CC1)OCCO2
InChIKey: PVWODGXLNKELJL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.83, ALogP 2.48, HBA 6, HBD 0, PSA 73.14, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)n1
InChIKey: RDQOXXRYLXSQIE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.36, ALogP 4.45, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): Cc1nc2c3cnn(-c4ccc(C)c(C)c4)c3ncn2n1
InChIKey: LTGWEDSUORANEX-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 278.32, ALogP 2.39, HBA 6, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): Cc1ccc2nc(N3CCN(C(=O)c4cccs4)CC3)c(C#N)cc2c1
InChIKey: PKMXGACTKAQYKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.46, ALogP 3.44, HBA 5, HBD 0, PSA 60.23, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1
InChIKey: QZQAXMOEUBORFV-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.5, ALogP 3.77, HBA 6, HBD 2, PSA 109.62, QED 0.53
Compound (SMILES): Cc1cnnn1-c1ccc(C(=O)CCl)cc1
InChIKey: LRYIIEIEXNEZPK-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 235.67, ALogP 2, HBA 4, HBD 0, PSA 47.78, QED 0.6
Compound (SMILES): CCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: ILTIVSWYMRRPHU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.46, ALogP 1.76, HBA 7, HBD 2, PSA 101.48, QED 0.64
Compound (SMILES): Cc1cc([N+](=O)[O-])c2c(c1C)C1C=CCC1C(c1ccccn1)N2
InChIKey: MCNJIEZWPGNTHD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.38, ALogP 4.43, HBA 4, HBD 1, PSA 68.06, QED 0.5
Compound (SMILES): COc1ccc(NC2=NN=C(c3ccc4c(c3)OCCO4)CS2)cc1
InChIKey: BBZXAVZKZKJCKH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.42, ALogP 3.39, HBA 7, HBD 1, PSA 64.44, QED 0.91
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccc(F)cc3)cc2O)cc1OC
InChIKey: SSMQZZBSIFHOKN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.44, ALogP 5.18, HBA 5, HBD 2, PSA 76.6, QED 0.43
Compound (SMILES): Cn1c(Oc2ccccc2NCc2cc(Br)ccc2O)cc(=O)n(C)c1=O
InChIKey: LHXMGZFZRIRMQH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4465 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.27, ALogP 2.96, HBA 7, HBD 2, PSA 85.49, QED 0.65
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1
InChIKey: ZQSLGQRZQJNCGM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 344.39, ALogP 3.98, HBA 7, HBD 3, PSA 83.84, QED 0.61
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccc2)CC1
InChIKey: GWPIVPRGCDXWBB-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 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 452.54, ALogP 2.92, HBA 7, HBD 1, PSA 79.8, QED 0.6
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(Cl)cc(Cl)c1N
InChIKey: JGUJTSMLAXGWEI-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 359.17, ALogP 2.85, HBA 7, HBD 1, PSA 113.28, QED 0.38
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1
InChIKey: CJFVRMRZRAQRDG-SDNWHVSQSA-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 322.32, ALogP 2.77, HBA 6, HBD 0, PSA 89.28, QED 0.36
Compound (SMILES): CCc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1
InChIKey: CKJQKKZNZHGPAD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 13926.8 nM (pChEMBL 4.860000133514404)
Descriptors: MW 421.48, ALogP 4.44, HBA 7, HBD 1, PSA 86.48, QED 0.38
Compound (SMILES): COc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nc(N3C(=O)CCC3=O)nn21
InChIKey: UFFSODWVXVWRJM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.87, ALogP 3.65, HBA 7, HBD 1, PSA 89.35, QED 0.63
Compound (SMILES): CCCCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: KWFXOJXCUWGAPY-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 395.51, ALogP 2.68, HBA 6, HBD 1, PSA 75.92, QED 0.7
Compound (SMILES): O=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccco1
InChIKey: DZILIBXJDQAOJM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.43, ALogP 4.14, HBA 6, HBD 0, PSA 55.99, QED 0.41
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2cccs2)cc1Cl
InChIKey: RWYJVSJPESENBE-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 452.09, ALogP 5.73, HBA 4, HBD 1, PSA 27.74, QED 0.52
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Cc1ccccc1OCCCN1C(=O)C(=O)c2cccc(C)c21
InChIKey: QGKNHBBFAZMVDS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.37, ALogP 3.3, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc3[nH]c4c(c3c2)CCCC4)cc1
InChIKey: WTHZORIKKRRNKJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.53, ALogP 3.23, HBA 3, HBD 2, PSA 82.27, QED 0.68
Compound (SMILES): CCN(CC)Cc1nc(O)c2c(n1)-c1ccccc1CC21CCCC1
InChIKey: BHWHMFWDFHSWSN-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.47, ALogP 4.06, HBA 4, HBD 1, PSA 49.25, QED 0.91
Compound (SMILES): Cc1ccc2ccc(C(Nc3cccc(C(F)(F)F)c3)c3cccnc3)c(O)c2n1
InChIKey: SQRMMLZBFZELJU-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 409.41, ALogP 5.86, HBA 4, HBD 2, PSA 58.04, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)cc1
InChIKey: XHPKMOIQVIRHNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.54, ALogP 1.82, HBA 9, HBD 0, PSA 77.53, QED 0.45
Compound (SMILES): COCCCNc1oc(-c2ccccc2OC)nc1C#N
InChIKey: VPDVWVWUVLVIPP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.32, ALogP 2.67, HBA 6, HBD 1, PSA 80.31, QED 0.79
Compound (SMILES): CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(OC)nc(N(C)C)n1
InChIKey: IVTAHTNUNZEDPX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.35, ALogP -0.27, HBA 11, HBD 0, PSA 130.77, QED 0.26
Compound (SMILES): COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccco2)n1
InChIKey: FVUAYHOAIMYHJW-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 418.41, ALogP 2.83, HBA 8, HBD 2, PSA 124.17, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1nc(-c2ccccn2)cs1
InChIKey: SINMVFAMZSEKIJ-VOTSOKGWSA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.34, ALogP 3.45, HBA 5, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VFFGQBVJIVFZLI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.9, ALogP 5.61, HBA 3, HBD 2, PSA 57.78, QED 0.43
Compound (SMILES): CSc1ccc(-c2ccco2)nn1
InChIKey: JZRBFNZPQHOTKA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 192.24, ALogP 2.46, HBA 4, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccccc1Cl
InChIKey: FSVCENMCHWGXLL-ZHACJKMWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.77, ALogP 5.03, HBA 1, HBD 1, PSA 32.86, QED 0.53