lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccccc3)o2)c2ccccc21
InChIKey: RGXPNQXTNFLPRE-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 342.4, ALogP 3.61, HBA 6, HBD 0, PSA 73.06, QED 0.72
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: OFHCOWSQAMBJIW-AVJTYSNKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 400.65, ALogP 6.59, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccccc3)o2)c2ccccc21
InChIKey: RGXPNQXTNFLPRE-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 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.4, ALogP 3.61, HBA 6, HBD 0, PSA 73.06, QED 0.72
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: OFHCOWSQAMBJIW-AVJTYSNKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.65, ALogP 6.59, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccccc3)o2)c2ccccc21
InChIKey: RGXPNQXTNFLPRE-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 342.4, ALogP 3.61, HBA 6, HBD 0, PSA 73.06, QED 0.72
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: OFHCOWSQAMBJIW-AVJTYSNKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.65, ALogP 6.59, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccccc3)o2)c2ccccc21
InChIKey: RGXPNQXTNFLPRE-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 342.4, ALogP 3.61, HBA 6, HBD 0, PSA 73.06, QED 0.72
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc([N+](=O)[O-])o1
InChIKey: MTOYXQGOAQKRAW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.24, ALogP 2.98, HBA 5, HBD 0, PSA 77.76, QED 0.42
Compound (SMILES): Cc1nn(CCCC(=O)Nc2cccc(F)c2)c(=O)c2c1sc1ccccc12
InChIKey: GKRNFYCIAIYZHI-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 395.46, ALogP 4.48, HBA 5, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): CCOc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1
InChIKey: VGXKZZJKZUGZQX-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 295.39, ALogP 3.89, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
InChIKey: PUSGFHQEHMFJQT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 582.52, ALogP 5.63, HBA 6, HBD 2, PSA 104.29, QED 0.24
Compound (SMILES): Cc1cc(Nc2ccccc2)nc2cc(O)ccc12
InChIKey: MJAXUBRFSKOVQE-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 250.3, ALogP 3.99, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCCCNC(=O)c1cnccn1
InChIKey: FDAFQUIVSXGJIX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.79, ALogP 1.45, HBA 5, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): CCc1ccc(C(=O)/C=C/c2cnn(C)c2C)s1
InChIKey: DYJOGMNJJBXKCS-FNORWQNLSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 260.36, ALogP 3.25, HBA 4, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): Cl.NCCCCc1cn(CC(=O)N2CCNCC2)nn1
InChIKey: FYJDSMYLLQGSJA-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 266.35, ALogP -1.01, HBA 6, HBD 2, PSA 89.07, QED 0.64
Compound (SMILES): O=C(NCC1CCCO1)c1cccc(Oc2ccccc2)c1
InChIKey: YNYMEHJYXFFCLR-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 297.35, ALogP 3.39, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccccc1N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O
InChIKey: ZTVXIWWMBDHWSJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 2.28, HBA 6, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccc(SC)cc2)c1
InChIKey: HSCMNNOGPNMPCD-DHZHZOJOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.38, ALogP 4.31, HBA 3, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CC(C)OCCCNC(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: GFWDTEHVNYWPEA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.35, ALogP 1.21, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): O=c1c(Cc2c(F)cccc2Cl)c(O)ccn1C1CC1
InChIKey: UJHYBEJAFQDNLM-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 = 10 nM (pChEMBL 8)
Descriptors: MW 293.73, ALogP 3.27, HBA 3, HBD 1, PSA 42.23, QED 0.94
Compound (SMILES): CC(=O)N(C1=NCCCS1)c1ccc(Cl)cc1
InChIKey: JTWSIIFTQXMSOT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.77, ALogP 3.19, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cccc(C(=O)Nc2ccc(F)cc2F)n1
InChIKey: ZYHUYYWEHLYCTB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 389.31, ALogP 4.14, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): Cc1nnc(SC(C)C(=O)N2CCc3ccccc32)s1
InChIKey: SJQZOPNRTGZAGR-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 305.43, ALogP 2.92, HBA 5, HBD 0, PSA 46.09, QED 0.82
Compound (SMILES): CCOC(=O)C1CCC(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3cc(Cl)ccc3OC)c2)CC1
InChIKey: VYLRAVGVPQAVFJ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 647.17, ALogP 6.31, HBA 7, HBD 1, PSA 111.24, QED 0.23
Compound (SMILES): CCOc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCCC3)cc1
InChIKey: GRYFLCQFLGUCAT-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 300.36, ALogP 2.21, HBA 3, HBD 0, PSA 63.11, QED 0.64
Compound (SMILES): CC(C)c1ccc(CNc2cc(N3CCCC3)ccc2[N+](=O)[O-])cc1
InChIKey: WZMPHVIEYVVAIG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.44, ALogP 4.93, HBA 4, HBD 1, PSA 58.41, QED 0.6
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: TXOZXPJYMVFYOB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.27, ALogP 2.3, HBA 8, HBD 1, PSA 116.99, QED 0.47
Compound (SMILES): O=S(=O)(NCc1cc(-c2ccccc2Cl)no1)c1ccc(Cl)cc1
InChIKey: BEDOCBXEFIJATK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.26, ALogP 4.13, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3ccccc3[N+](=O)[O-])c2c1
InChIKey: UJEMXMQPTWTFRW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.39, ALogP 4.77, HBA 5, HBD 1, PSA 98.02, QED 0.4
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: JKBHHWAAGHEZBH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.33, ALogP 4.23, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): COC(=O)C1(NC(=O)NC2CCCCC2)CCCCC1
InChIKey: PUIKMYRVYUSFEH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.38, ALogP 2.49, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): C[C@@H]1CN(Cc2nc(-c3cccs3)no2)C[C@H](C)O1
InChIKey: VCXCWCOMUDMZIA-AOOOYVTPSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 279.37, ALogP 2.41, HBA 6, HBD 0, PSA 51.39, QED 0.86
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3ccccc3Cl)on2)cc(OC)c1OC
InChIKey: BCIVSEWDLLVDGY-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 31965 nM (pChEMBL 4.5)
Descriptors: MW 388.81, ALogP 4.27, HBA 6, HBD 1, PSA 82.82, QED 0.68
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cccc(C)c4)ccc3c2=O)cc1
InChIKey: IDCVSCZQLHKOIE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.49, ALogP 4.62, HBA 5, HBD 2, PSA 76.12, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)OC23COCN2COC3)cc1
InChIKey: RLBULIYWGRDYSG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 328.35, ALogP 0.38, HBA 7, HBD 1, PSA 94.17, QED 0.86
Compound (SMILES): Cc1ccc2cc(CN(CCN(C)C)C(S)=Nc3ccccc3)c(O)nc2c1C
InChIKey: JITHWUMWXBHDAZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.57, ALogP 4.54, HBA 4, HBD 2, PSA 51.96, QED 0.36
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1
InChIKey: DKADWQPHTMCPKV-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 417.85, ALogP 5.14, HBA 4, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): Cc1ccccc1CSCC(=O)NC1CCCC1
InChIKey: MPWJLWUXEMAAFG-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 263.41, ALogP 3.29, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIKey: VTRJVTYHZZQOAL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 354.47, ALogP 1.55, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CCCCCOc1ccc(Br)cc1CSC(=N)N.Cl
InChIKey: YLFUOZYQFQOTQU-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 331.28, ALogP 4.14, HBA 3, HBD 2, PSA 59.1, QED 0.45
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccc4nc(C)c(C)nc4c3)C2)n1
InChIKey: QZWYSLSRYCGNFM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.49, ALogP 3.51, HBA 6, HBD 1, PSA 83.9, QED 0.74
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1cccnc1
InChIKey: ZFEJVXSAHPDNNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.12, ALogP 3, HBA 4, HBD 1, PSA 85.13, QED 0.7
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5CC4(C)[C@H]3CCC21C
InChIKey: POZRVZJJTULAOH-XVOGMACCSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): CC1(C)CC(=O)c2cnc(N)nc2C1
InChIKey: IVSMYCAEYJVVAD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 191.23, ALogP 1.21, HBA 4, HBD 1, PSA 68.87, QED 0.67
Compound (SMILES): COc1ccc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(OCC(=O)NN)cc2O)cc1
InChIKey: BNUDLNJGHPVWMB-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 422.36, ALogP 2.85, HBA 6, HBD 4, PSA 122.49, QED 0.28
Compound (SMILES): O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCOCC1
InChIKey: MVIZQXDQGRBUOO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.34, ALogP 2.89, HBA 5, HBD 0, PSA 59.73, QED 0.69
Compound (SMILES): CC(C)(C)NCc1cc(Br)ccc1OCc1cccs1.Cl
InChIKey: GEFBZOBQRSSSNI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.31, ALogP 4.98, HBA 3, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Cc1sc2nc(CN3CCOCC3)nc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1C
InChIKey: ROBXXNXRKACQHQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 476.58, ALogP 2.71, HBA 9, HBD 1, PSA 102.88, QED 0.6
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc2c(c1)OCCO2
InChIKey: FKOJPTNVMGUPGZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.26, ALogP 2.76, HBA 5, HBD 1, PSA 90.7, QED 0.69
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCC(=O)NCc1ccc(Cl)cc1
InChIKey: QVQFDJSULXGXCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.92, ALogP 3.5, HBA 3, HBD 2, PSA 44.7, QED 0.8
Compound (SMILES): Cc1cc(-c2nnc(-c3cccc(C(F)(F)F)c3)o2)no1
InChIKey: SITPXZOHIYAQNL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.22, ALogP 3.72, HBA 5, HBD 0, PSA 64.95, QED 0.72
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)NC(=O)N1CCCC(=O)O
InChIKey: WICXESXIFJBBJC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 442.9, ALogP 4.29, HBA 4, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1
InChIKey: ZSAUSAGZRFOSFL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 499.51, ALogP 3.2, HBA 5, HBD 0, PSA 87.23, QED 0.61
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccccc2)CC(=O)N1CCc1ccccc1
InChIKey: KEFAGWZETMYMKX-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 358.42, ALogP 1.29, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): O=C(NNCNNC(=O)c1ccncc1)c1ccncc1
InChIKey: WWCIFIOLOMCRET-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 286.3, ALogP -0.4, HBA 6, HBD 4, PSA 108.04, QED 0.33
Compound (SMILES): Nc1nc(CSc2n[nH]c(-c3ccccc3)n2)nc(Nc2ccccc2)n1
InChIKey: DUTRQVGJYKEYQS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.45, ALogP 3.27, HBA 8, HBD 3, PSA 118.29, QED 0.44
Compound (SMILES): Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cccc(Cl)c3n2)cc1
InChIKey: FIPXPUAHKGONKE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.88, ALogP 5.9, HBA 4, HBD 0, PSA 56.26, QED 0.3
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C\c2c[nH]c3ccccc23)C1=O
InChIKey: WEBZBTROZLJPQN-XYOKQWHBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.3, ALogP 1.82, HBA 3, HBD 2, PSA 82.27, QED 0.51
Compound (SMILES): CCCCCn1c(C(Cc2ccccc2)NC(=O)COC)nc2ccccc21
InChIKey: ADEADMAFGPSFNM-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 379.5, ALogP 4.27, HBA 4, HBD 1, PSA 56.15, QED 0.54
Compound (SMILES): COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)C2CCN(C(C)=O)CC2)cc1
InChIKey: SJKFNZOJCHOYMS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.55, ALogP 3.27, HBA 5, HBD 1, PSA 76.46, QED 0.82
Compound (SMILES): Cc1cc(N2CCN(c3cc(Cl)ccc3C)CC2)n2nc(-c3ccccc3)nc2n1
InChIKey: KIPSZQKAAGAGAM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.93, ALogP 4.39, HBA 6, HBD 0, PSA 49.56, QED 0.49
Compound (SMILES): COc1ccc(Oc2ccc(N/C=C3\CCCC3=O)cc2)cc1
InChIKey: FDEKAHRUVFUIMH-BUHFOSPRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.37, ALogP 4.54, HBA 4, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)Cn2cnc3sc(C(=O)NCc4ccco4)c(C)c3c2=O)cc1Cl
InChIKey: GZUGCGSNNTUSTN-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 470.94, ALogP 3.89, HBA 7, HBD 2, PSA 106.23, QED 0.44
Compound (SMILES): Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)NC3=NCCS3)c2c1
InChIKey: ZBTJZTJIHSKETF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 426.34, ALogP 4.81, HBA 4, HBD 1, PSA 54.35, QED 0.64
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccc(F)cc1
InChIKey: WGPDZNFKZQIXHQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.4, ALogP 4.05, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21
InChIKey: VQUIRZFCAYZIKT-MSOLQXFVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.46, ALogP 4.06, HBA 6, HBD 0, PSA 94.16, QED 0.56
Compound (SMILES): Br.CCOC(=O)C(CC)(CCC(=O)OC)c1csc(Nc2ccccc2O)n1
InChIKey: LNNZIXLBDKQHBR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.48, ALogP 3.76, HBA 8, HBD 2, PSA 97.75, QED 0.5
Compound (SMILES): COc1cc(OC)c2c(OC)c(-c3ccc4c(c3)OCO4)c(=O)oc2c1
InChIKey: PZYZNVLXKYMURF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.33, ALogP 3.21, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): CC(=O)n1nc(-c2ccccc2)nc1NCc1cccs1
InChIKey: PQTZOZLPXPWAAL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 96.46 nM (pChEMBL 7.019999980926514)
Descriptors: MW 298.37, ALogP 3.28, HBA 6, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1cccnc1)c1cccs1
InChIKey: KTZLMMCIMKRYOJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.35, ALogP 2.27, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): CC1SC(c2ccc(Cl)cc2Cl)NC1=O
InChIKey: KEUDDAJTQFOMKK-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 262.16, ALogP 3.24, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)N3CCOCC3)cc12
InChIKey: WDTDYVYQOVKYJI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.24, ALogP 3.51, HBA 6, HBD 0, PSA 78.21, QED 0.72
Compound (SMILES): CCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: KAAWEKKBDDDBBS-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 382.42, ALogP 3.01, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): O=c1ccc2c(o1)/C(=C/C=C(Cl)Cl)CCC2
InChIKey: TXIZUPRKXYUHNR-XBXARRHUSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.12, ALogP 3.68, HBA 2, HBD 0, PSA 30.21, QED 0.77
Compound (SMILES): CC(=O)Oc1cccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)c1
InChIKey: NFGSWUOZIJAFOL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.44, ALogP 2.19, HBA 7, HBD 1, PSA 88.18, QED 0.46
Compound (SMILES): CCOC(=O)CNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1ccccc1F
InChIKey: HRIFOWFYQVXRCX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 444.46, ALogP 2.43, HBA 6, HBD 1, PSA 94.17, QED 0.66
Compound (SMILES): COc1ccc(O)c(-c2c(C)n[nH]c2-c2ccc(Cl)cc2)c1
InChIKey: JWUCGLNVBCCDOP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.77, ALogP 4.42, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): O=C(COc1ccc(Br)cc1CO)Nc1ccccc1
InChIKey: YJRDTKBLHCTIEQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.19, ALogP 2.96, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(=O)O)c1ccccc1
InChIKey: LRESXRWKLNWOGX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.42, ALogP 3.07, HBA 4, HBD 4, PSA 115.73, QED 0.48
Compound (SMILES): CCCc1ccc(C#N)c(SC2CC(=O)N(c3ccc(OC)cc3)C2=O)n1
InChIKey: SUGAQCQEHDWPMD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.46, ALogP 3.34, HBA 6, HBD 0, PSA 83.29, QED 0.71
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(OC)c2ncccc12
InChIKey: VIUNNFULIKEGIA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): CCOc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: LSQRYZDRBPWXTJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.55, ALogP 5.02, HBA 4, HBD 1, PSA 27.74, QED 0.57
Compound (SMILES): Cc1cccc(N(C)c2nc3ccc(C)cc3n3nnnc23)c1
InChIKey: DJKRNCPNHWWLAW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.36, ALogP 3.06, HBA 6, HBD 0, PSA 59.21, QED 0.57
Compound (SMILES): CCCCNC(=O)N1CCN(c2ccccc2OCC)CC1
InChIKey: XSNPOFISMBWHLJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 305.42, ALogP 2.72, HBA 3, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)c(C)n2CCC(=O)Nc2cc(C)ccc2OC)cc1
InChIKey: ZVOAIGUBQKEYND-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.51, ALogP 5.02, HBA 5, HBD 1, PSA 69.56, QED 0.52
Compound (SMILES): COc1ccc(NCC(=O)Nc2ccccc2C#N)cc1Cl
InChIKey: VOTNDVPENZDXTQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.76, ALogP 3.27, HBA 4, HBD 2, PSA 74.15, QED 0.89
Compound (SMILES): O=C(Cc1cccs1)Nc1ccccc1-c1nc2ccccc2[nH]1
InChIKey: VGYIGRFYAPUFMC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.42, ALogP 4.47, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): CCc1cccc(NC(=O)NC2CCCCC2)c1
InChIKey: STXMSUGVXDMHKL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.35, ALogP 3.7, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1sc2ncnc(NCCCO)c2c1C
InChIKey: NCMLBWIELNGYQK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.33, ALogP 2.1, HBA 5, HBD 2, PSA 58.04, QED 0.8
Compound (SMILES): CCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1
InChIKey: QCOKIUCGLKMJNG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.49, ALogP 4.32, HBA 6, HBD 1, PSA 79.73, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)CCCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1
InChIKey: YXNCCBARFBXSBO-DXQMBWDBSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 422.58, ALogP 5.17, HBA 4, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CCOC(=O)C1CCCN(c2[nH]cnc3c4c(OC)cccc4nc2-3)C1
InChIKey: VCVBLHRPOREOMP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.41, ALogP 2.85, HBA 6, HBD 1, PSA 80.34, QED 0.73
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc(OC)c1
InChIKey: UAPDWRIZXKTUSL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.4, ALogP 2.52, HBA 6, HBD 1, PSA 83.09, QED 0.82
Compound (SMILES): Cn1cc(CN2CCc3ccccc3C2)c2ccccc21
InChIKey: NUYMLBCETWIHJM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.38, ALogP 3.74, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): COc1ccc(CN2C(=O)CCC2(C)C(=O)NC2CCCCCC2)cc1
InChIKey: TZKGHNGKSVOVAF-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.48, ALogP 3.42, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](C)[C@H](OCc4ccccc4)C(C)C)[C@@H]3CC[C@@H]2C1=O
InChIKey: WPTFVNOXPAVWDG-JASAFELNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.64, ALogP 3.01, HBA 7, HBD 2, PSA 108.66, QED 0.4
Compound (SMILES): O=C(NNC(=S)NC(=O)c1cccs1)c1cccnc1
InChIKey: PVCNJDYTVRGKJI-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 306.37, ALogP 1.09, HBA 5, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIKey: OXCBQOPFOZXGFU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 535.64, ALogP 4.67, HBA 8, HBD 1, PSA 135.92, QED 0.31