lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c2c(NC(=S)NC(=O)c3ccccc3)nn(C)c2n1
InChIKey: SNYLPHJHBWBBLX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.42, ALogP 2.71, HBA 5, HBD 2, PSA 71.84, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)C(C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1
InChIKey: BYDNOHRNWGSTFD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 362.45, ALogP 2.8, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CN(C)c1nc(C(=O)OCCO)nc(N(C)C)n1
InChIKey: ZAOOCOJMEUUAPP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.28, ALogP -0.85, HBA 8, HBD 1, PSA 91.68, QED 0.68
Compound (SMILES): CCCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccoc1C
InChIKey: GIXJYMXFBGDPMT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.5, ALogP 4.39, HBA 8, HBD 0, PSA 79.38, QED 0.4
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)N1CCNCC1
InChIKey: OZYYUZYHDXJSPP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.19, ALogP 1.59, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc2ccccc2n1
InChIKey: MVRUBEQIIFWPOY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.45, ALogP 4.43, HBA 4, HBD 2, PSA 88.16, QED 0.5
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1N
InChIKey: QQFHCCQSCQBKBG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.22, ALogP 1.07, HBA 5, HBD 1, PSA 70.78, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)C1COc2ccccc2O1
InChIKey: MDMLXVPNVFDIQT-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.49, ALogP 2.83, HBA 5, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): COc1ccc2c(CC(=O)NCc3cccs3)coc2c1
InChIKey: IGLMEWUBECBIRZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.37, ALogP 3.36, HBA 4, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C
InChIKey: PARBAXDLOZURJE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.32, ALogP 1.11, HBA 7, HBD 2, PSA 113.76, QED 0.7
Compound (SMILES): Cc1nnc(SCC(=O)Nc2nccs2)s1
InChIKey: ULLHQGSICHGWRN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 272.38, ALogP 2.03, HBA 7, HBD 1, PSA 67.77, QED 0.86
Compound (SMILES): Cc1ccc(C)c(Nc2ccc3nonc3c2[N+](=O)[O-])c1
InChIKey: COMUPVIDGLJHKA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.28, ALogP 3.49, HBA 6, HBD 1, PSA 94.09, QED 0.58
Compound (SMILES): Cc1[nH]c2nc(SCc3ccc([N+](=O)[O-])cc3)nc-2cc1Br
InChIKey: UYYPTSVUGCHBAV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 379.24, ALogP 4.18, HBA 5, HBD 1, PSA 84.71, QED 0.42
Compound (SMILES): CCOC(=O)C1CC(c2ccc(Cl)cc2)=NNC1=O
InChIKey: GCFLVMFNRDVJLM-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 280.71, ALogP 1.74, HBA 4, HBD 1, PSA 67.76, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCc1nc(-c2ccccn2)no1
InChIKey: RMVYLFFVEAIOOU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.34, ALogP 2.36, HBA 6, HBD 0, PSA 89.19, QED 0.67
Compound (SMILES): CC(C)CCN(Cc1ccco1)S(=O)(=O)c1ccc(-c2ccc(O)nn2)s1
InChIKey: QKWBWLNBNYOHGR-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 407.52, ALogP 3.74, HBA 7, HBD 1, PSA 96.53, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(O)n2C2CC2)cc1S(=O)(=O)N1CCOCC1
InChIKey: WGQSCPNCYWZDIK-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 453.55, ALogP 1.38, HBA 9, HBD 2, PSA 126.65, QED 0.6
Compound (SMILES): Cc1n[nH]c2ncc(C(=O)c3cc(F)ccc3O)cc12
InChIKey: YVRTXHDOYWNRHB-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 271.25, ALogP 2.34, HBA 4, HBD 2, PSA 78.87, QED 0.7
Compound (SMILES): O=P(OC1CCCCC1)(OC1CCCCC1)C(O)c1ccccc1
InChIKey: KKSSNFHRTRFOOV-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 352.41, ALogP 5.57, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)c1ccc2c3c(cccc13)CC2
InChIKey: CVCQIYCLJVSKOA-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 253.34, ALogP 3.47, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1cccc(C(=O)OCn2nnc3ccccc3c2=O)c1
InChIKey: FSMYBBXQZJPKGI-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 311.3, ALogP 1.61, HBA 7, HBD 0, PSA 83.31, QED 0.68
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccccn2)ccc1OCc1ccccc1
InChIKey: WGBHBGQVWKLILO-CPNJWEJPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.4, ALogP 4.73, HBA 4, HBD 0, PSA 55.14, QED 0.61
Compound (SMILES): CCOc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: KZTJLOWWWYBOIJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 516.6, ALogP 3.37, HBA 7, HBD 0, PSA 96.19, QED 0.45
Compound (SMILES): OC(CN1CCN(c2ccccc2)CC1)c1c[nH]c2ccccc12
InChIKey: PZKBVQZFRLKVQZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 3.02, HBA 3, HBD 2, PSA 42.5, QED 0.78
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccccc1Cl
InChIKey: NLPQUZSYFJQCJK-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 395.89, ALogP 2.82, HBA 6, HBD 1, PSA 89.02, QED 0.69
Compound (SMILES): Cc1cc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)c(C)n1-c1ccccc1
InChIKey: FONMHUSWTNDARK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 480.62, ALogP 4.72, HBA 6, HBD 1, PSA 84.3, QED 0.43
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1
InChIKey: DNUSTIOGQIABCF-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.5, ALogP 2.92, HBA 7, HBD 2, PSA 119.51, QED 0.55
Compound (SMILES): CCOC(=O)C1CCN(c2c(N3CCN(c4ccccc4OC)CC3)c(=O)c2=O)CC1
InChIKey: ISHLQZUFFOLUBT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.5, ALogP 1.4, HBA 8, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): Cc1c(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: TWVHRGXXQPDSBX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 413.86, ALogP 2.86, HBA 6, HBD 1, PSA 82.33, QED 0.63
Compound (SMILES): O=c1cc(CO)oc(CN2CCN(CCO)CC2)c1O
InChIKey: GGVORFBCCDEZHC-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 284.31, ALogP -1.05, HBA 7, HBD 3, PSA 97.38, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1C(Nc1cccnc1)c1ccc2cccnc2c1O
InChIKey: VNEQQSPGASKCDG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.86, ALogP 5.2, HBA 5, HBD 2, PSA 67.27, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C)CC2)cc1.Cl
InChIKey: HSJJRLREKJKUJK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.38, ALogP 1.02, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): OC(COc1ccccc1CNCc1cccnc1)CN1CCc2ccccc2C1
InChIKey: GPSNMKHKYIJJGG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.53, ALogP 3.17, HBA 5, HBD 2, PSA 57.62, QED 0.57
Compound (SMILES): COc1ccc(CNc2nc3nc(C)c(Cl)c(C)n3n2)cc1OC
InChIKey: ZSPHHIZVPRVKCT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.81, ALogP 3.02, HBA 7, HBD 1, PSA 73.57, QED 0.76
Compound (SMILES): CCCCNc1c(N)n(CCCC)c(=O)[nH]c1=O
InChIKey: HAJHLGSWGZLAHS-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 254.33, ALogP 1.13, HBA 5, HBD 3, PSA 92.91, QED 0.64
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)Nc1cccnc1
InChIKey: CYOMYVFGBGMWGK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.78, ALogP 3.84, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): O=C1NC2(CCc3ccccc3C2)C(=O)N1CCOc1cccc(Cl)c1
InChIKey: YKQUZRQVYBWDRA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.84, ALogP 3.2, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccccc1
InChIKey: RGZBKYFCOMDVPR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 371.46, ALogP 3.31, HBA 5, HBD 0, PSA 48, QED 0.46
Compound (SMILES): COc1ccc(C(c2nnnn2CC2CCCO2)N2CCC(C(N)=O)CC2)cc1
InChIKey: AVPQREKMXZXIGF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 400.48, ALogP 1.15, HBA 8, HBD 1, PSA 108.39, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cc(Br)c(Br)s1
InChIKey: KYBRKCNNNKPZCQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.16, ALogP 4.36, HBA 4, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NCc2ccco2)cc1
InChIKey: VZVSMDNIXJOMNE-WCWIVMHYSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 386.45, ALogP 4.23, HBA 3, HBD 2, PSA 71.34, QED 0.47
Compound (SMILES): C=C(C)COc1ccc2c(C)c(C)c(=O)oc2c1OCC(=C)C
InChIKey: XBFFCUIICKGCHB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.38, ALogP 4.32, HBA 4, HBD 0, PSA 48.67, QED 0.59
Compound (SMILES): CC(C)NC(=O)C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: NXGCDOOPOMZLGO-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 307.39, ALogP 0.87, HBA 3, HBD 3, PSA 87.3, QED 0.52
Compound (SMILES): O=C(CCN1N=C(c2ccccc2)CCC1=O)NC1CCCC1
InChIKey: ZTCPJMIWWBLLOZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 2.46, HBA 3, HBD 1, PSA 61.77, QED 0.91
Compound (SMILES): FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCN(c4ccccc4)CC3)nc2n1
InChIKey: PJYILDKXLTZUMV-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 426.36, ALogP 4.99, HBA 4, HBD 0, PSA 32.26, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccnc1Cl
InChIKey: VXAJURWPZBTJTN-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 282.13, ALogP 4.03, HBA 2, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): O=C(COc1ccccc1F)Nc1nnc(C2CCCC2)s1
InChIKey: XPNOJPBWVBEUCX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.38, ALogP 3.35, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): COC(=O)c1ccccc1NC(=O)n1cc(C)cn1
InChIKey: QFZYKCOJMOPUGB-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.27, ALogP 2.06, HBA 5, HBD 1, PSA 73.22, QED 0.84
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)C3CC=CCC3C(=O)O)c2C(=O)OC(C)C)cc1
InChIKey: ZQUZGIJTDOLLDG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 4.89, HBA 5, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): COc1ccc(CSC(=N)N)cc1[N+](=O)[O-].Cl
InChIKey: KZRCWKHGRBORIM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.27, ALogP 1.73, HBA 5, HBD 2, PSA 102.24, QED 0.36
Compound (SMILES): CC(=O)Nc1c2c(nn1-c1cccc(C)c1)CSC2
InChIKey: MGEMGDRWIUEQOU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.36, ALogP 2.89, HBA 4, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): FC(F)(F)c1cnc2c(c1)Nc1ccccc1S2
InChIKey: JDKUGFSKOBHFMC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.26, ALogP 4.31, HBA 3, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)C1CCCO1
InChIKey: GTVDSOSBNNLNHW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.78, ALogP 4.27, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCC3(O)CCCCC3C2c2ccc(OC)cc2OC)sc(C)c1C
InChIKey: LPCJPGGIKRJCRE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 516.66, ALogP 4.48, HBA 8, HBD 2, PSA 97.33, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2[nH]cc(/C=C/c3nc4ccccc4c(=O)n3-c3ccccc3)c2c1
InChIKey: ZXXPJUSRQRTGSD-NTCAYCPXSA-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 470.55, ALogP 4.29, HBA 5, HBD 1, PSA 88.06, QED 0.42
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)n1CCc1ccc(Cl)cc1
InChIKey: SZAUCGUJCOWOKU-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.99, ALogP 5.08, HBA 6, HBD 1, PSA 77.4, QED 0.37
Compound (SMILES): COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCC(C(N)=O)CC2)cc1
InChIKey: YHYCPVZXWAHTKV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 470.57, ALogP 3.72, HBA 5, HBD 1, PSA 88.23, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: GMBOELATKASCRW-GQCTYLIASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.85, ALogP 2.61, HBA 5, HBD 1, PSA 88.85, QED 0.78
Compound (SMILES): CC1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4ccc(F)cc4)cc3c2C1
InChIKey: DSWOCDNFSZARQB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.46, ALogP 4.14, HBA 2, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): c1ccc2c(c1)nnn2Cc1nnc2sc(-c3ccncc3)nn12
InChIKey: BOIRXWDVQWFNKB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.37, ALogP 2.04, HBA 9, HBD 0, PSA 86.68, QED 0.5
Compound (SMILES): CCCN1C2CCCC1CC(NC(=O)Nc1cccc(C(C)=O)c1)C2
InChIKey: JGJUKYHYKCAEKR-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 343.47, ALogP 3.81, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): NC(=NO)c1ccccc1N1CCC(Cc2ccccc2)CC1
InChIKey: YWNRWMMCQVWQKG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.41, ALogP 3.24, HBA 3, HBD 2, PSA 61.85, QED 0.39
Compound (SMILES): CC1(C)C(=O)N(OCc2ccccc2)C(C)(C)C(=O)N1OCc1ccccc1
InChIKey: BSFHQGIJYKAEOB-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 382.46, ALogP 3.48, HBA 4, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): Cc1cc2c(=O)n(CC(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)cnc2s1
InChIKey: AOEYEUDZCIOFQV-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 439.54, ALogP 1.23, HBA 7, HBD 1, PSA 87.54, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Cl)cc1
InChIKey: KNBIHKVMWJXGCZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.81, ALogP 3.02, HBA 5, HBD 2, PSA 109.77, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1
InChIKey: XBROCKGLAZJKJG-ZHACJKMWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.32, ALogP 4.37, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): COc1cccc(CN2C(=O)CCC2(C)C(=O)NC2CCCCCC2)c1
InChIKey: NIXUTTYRDAJENA-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 358.48, ALogP 3.42, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCn1c(C)c(C(C)=O)c(N2CCN(c3ccc(OC)cc3)CC2)nc1=S
InChIKey: IYFHFGJAKKCNCZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.52, ALogP 3.48, HBA 7, HBD 0, PSA 50.6, QED 0.58
Compound (SMILES): Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c32)c1C
InChIKey: HVOOGRPYRLXYIR-HNNXBMFYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.48, ALogP 2.33, HBA 6, HBD 4, PSA 164.87, QED 0.3
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)c2c(Cl)cnn2CC)c([N+](=O)[O-])c1
InChIKey: KXXNIZRBKQOOIN-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 397.84, ALogP 2.99, HBA 7, HBD 2, PSA 111.32, QED 0.44
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N(C)Cc2ccc(C)o2)no1
InChIKey: IMKDCLGUIRBNHI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.45, ALogP 4.15, HBA 6, HBD 0, PSA 68.71, QED 0.58
Compound (SMILES): O=c1c2ccc([N+](=O)[O-])cc2ncn1Cc1ccccc1C(F)(F)F
InChIKey: DGXWEWDXKSUMLN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.27, ALogP 3.37, HBA 5, HBD 0, PSA 78.03, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(OC)c(OC)c2)c1C
InChIKey: OWNDFSOAXJIKNL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.48, ALogP 4.3, HBA 6, HBD 1, PSA 78.79, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2C(C)C)cc1
InChIKey: IYOXIZMQLSXVRY-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 411.46, ALogP 3.28, HBA 5, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): Oc1cc(-c2ccccc2)nc(SCCOc2ccccc2Cl)n1
InChIKey: BRJNBEJHGRANPE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.85, ALogP 4.67, HBA 5, HBD 1, PSA 55.24, QED 0.39
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)Nc1ccc(OC(F)F)cc1
InChIKey: QTCHAYDVPWOTSU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.28, ALogP 2.79, HBA 5, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): C=CCn1c(SCC(=O)NCCCC(=O)OCC)nc2scc(-c3ccco3)c2c1=O
InChIKey: LOICAWNMFDSSDL-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 461.57, ALogP 3.46, HBA 9, HBD 1, PSA 103.43, QED 0.15
Compound (SMILES): Cc1cc2occ(CC(=O)Nc3nnc(C4CC4)s3)c2cc1C
InChIKey: TWJJPBFYYVILIO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.41, ALogP 3.96, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)c1ccc(F)cc1
InChIKey: KCMXACXDEVCGPB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.34, ALogP 3.85, HBA 5, HBD 0, PSA 55.99, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccccc3C)ccc21
InChIKey: UFMQGXTXNZPGHA-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 364.47, ALogP 4.92, HBA 3, HBD 1, PSA 51.1, QED 0.56
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\Nc3cc(C)on3)c3ccccc3C2=O)c(C)c1
InChIKey: CBEJLLRBYZTXAM-PDGQHHTCSA-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 373.41, ALogP 4.24, HBA 5, HBD 1, PSA 75.44, QED 0.55
Compound (SMILES): COC(=O)c1ccc(Nc2cc(C)nc3ccccc23)cc1.Cl
InChIKey: CCJBLQRFHCOPED-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.34, ALogP 4.07, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): Nc1n[nH]c(N2CCOCC2)n1
InChIKey: BPOWERXZKXCBFE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 169.19, ALogP -0.78, HBA 5, HBD 2, PSA 80.06, QED 0.58
Compound (SMILES): Cn1cc(C(=O)NCc2ccccc2F)cn1
InChIKey: RHGVMKXGKTXKNM-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 233.25, ALogP 1.49, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3[nH]2)o1
InChIKey: XQKWGXFGUCASKY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.33, ALogP 3.23, HBA 5, HBD 1, PSA 68.12, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(Cl)cc2)c1NCc1ccccc1
InChIKey: JKNBGXDVTOJVEU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 433.92, ALogP 3.87, HBA 7, HBD 1, PSA 90.29, QED 0.57
Compound (SMILES): O=C(c1noc2c1CCc1ccccc1-2)N1CCCc2ccccc21
InChIKey: LGFUURIRYOCCRM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.39, ALogP 4.03, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCCC1
InChIKey: SXUBWFDEWVKMSO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.35, ALogP 2.59, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): CC1CCCN(C(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1
InChIKey: UHIXSYCNQHFNEP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 453.59, ALogP 1.4, HBA 6, HBD 0, PSA 87.23, QED 0.69
Compound (SMILES): O=C(NC1CC2CCC(C1)N2C(=O)NCc1ccccc1)C1CC1
InChIKey: LJFULHZCJBXOEF-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 327.43, ALogP 2.42, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCCCOC(=O)c1cccc(NC(=O)CCC(=O)O)c1
InChIKey: YZGXDZPKXGHFSZ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 293.32, ALogP 2.45, HBA 4, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): CCOc1ccc(C(=O)NCC(=O)OCc2cc(C(C)=O)ccc2OC)cc1
InChIKey: CZYYGZLJWZYNMG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.42, ALogP 2.77, HBA 6, HBD 1, PSA 90.93, QED 0.53
Compound (SMILES): COC(=O)c1ccc(/C=C2\N=C(SC)SC2=O)cc1
InChIKey: ISBSTOOREWIMFJ-YFHOEESVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.37, ALogP 2.81, HBA 6, HBD 0, PSA 55.73, QED 0.62