lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1
InChIKey: IMJAYMJZLCKQMU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.38, ALogP 2.37, HBA 6, HBD 1, PSA 76.58, QED 0.92
Compound (SMILES): Cc1ccc[n+](C2C(c3ccc([N+](=O)[O-])cc3)C(C#N)=C([S-])NC2(O)C2CC2)c1
InChIKey: NTWXZQUNPKISHY-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.48, ALogP 2.5, HBA 6, HBD 2, PSA 103.07, QED 0.35
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: ORRZMGJBHGNUFT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.55, ALogP 5.47, HBA 5, HBD 2, PSA 84.33, QED 0.19
Compound (SMILES): COc1cccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1OC
InChIKey: NDGUGDJDIHUAAK-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 462.58, ALogP 4.23, HBA 7, HBD 1, PSA 70.31, QED 0.38
Compound (SMILES): Fc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1
InChIKey: GDTIEPNCLLXTJW-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 311.35, ALogP 3.14, HBA 6, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: PPOBEKKCSHIOIF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.23, ALogP 2.92, HBA 4, HBD 1, PSA 86.79, QED 0.61
Compound (SMILES): CC1(C)Cc2nc3sc4c(N5CCOCC5)ncnc4c3cc2CS1
InChIKey: MCGDOEDIUUKKRH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.52, ALogP 3.64, HBA 7, HBD 0, PSA 51.14, QED 0.65
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1C
InChIKey: QFPLTISKCCLDLD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.55, ALogP 3.71, HBA 7, HBD 0, PSA 71.7, QED 0.52
Compound (SMILES): Cn1cccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O
InChIKey: DHQXBXRCCQYOCX-ZROIWOOFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 2.84, HBA 5, HBD 1, PSA 71.41, QED 0.85
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)CSc2nnc(O)nc2O)C1
InChIKey: NCVQSAHEYFICTM-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 341.43, ALogP 2.38, HBA 8, HBD 2, PSA 105.43, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)OC(N)=C(C#N)C1c1ccccc1.CN(C)C=O
InChIKey: IQRWYQRGEKKQJF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 519.63
Compound (SMILES): Cc1cccc2c(C(=O)O)cc(-c3cccnc3)nc12
InChIKey: PKWANJSPDQLZCC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.28, ALogP 3.3, HBA 3, HBD 1, PSA 63.08, QED 0.77
Compound (SMILES): COc1ccc2c(-c3ccccc3)cc(SCC(=O)NC3CCS(=O)(=O)C3)nc2c1
InChIKey: SPYIOZHCWFVASR-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 442.56, ALogP 3.31, HBA 6, HBD 1, PSA 85.36, QED 0.59
Compound (SMILES): COc1ccc(CCN(Cc2ccccn2)C(S)=Nc2ccccc2C)cc1OC
InChIKey: XOGLWBYBIRQUFK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.57, ALogP 5.07, HBA 4, HBD 1, PSA 46.95, QED 0.31
Compound (SMILES): Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1
InChIKey: IHDQRDXKKHFWQT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.49, ALogP 3.95, HBA 5, HBD 1, PSA 91.98, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIKey: SKWQYBPXQMMELA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 432.32, ALogP 2.42, HBA 5, HBD 2, PSA 91.65, QED 0.72
Compound (SMILES): Cc1sc(NC(=O)C2C3CCC(O3)C2C(=O)O)nc1-c1ccc(CC(C)C)cc1
InChIKey: CQYDCHQUTBKLOI-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 414.53, ALogP 4.13, HBA 5, HBD 2, PSA 88.52, QED 0.74
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)sc21
InChIKey: NHWYKBWUNIOILI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.31, ALogP 4.92, HBA 4, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): Cc1c(C#N)c2ccccc2n1CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: ZOFMPDOCLYEBKB-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 356.43, ALogP 3.66, HBA 3, HBD 2, PSA 73.61, QED 0.57
Compound (SMILES): COc1ccc(C2=NN3C(C2)c2ccccc2OC3c2cccs2)cc1
InChIKey: XFYUSPHRMLRBRL-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 362.45, ALogP 5, HBA 5, HBD 0, PSA 34.06, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)N(CCC1CCCN1C)c1nc2ccccc2s1
InChIKey: VJWZYBFEWVNBCF-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 395.53, ALogP 4.44, HBA 5, HBD 0, PSA 45.67, QED 0.62
Compound (SMILES): C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: BNQDJXUYEDJSJM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.51, ALogP 3.55, HBA 8, HBD 1, PSA 87.5, QED 0.4
Compound (SMILES): O=C(NCCOc1cccc(Oc2ccccc2)c1)c1cc(-n2cnnc2)ccc1Cl
InChIKey: CNRFRGRTKNLFBP-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 434.88, ALogP 4.52, HBA 6, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)C1C
InChIKey: ZVVSEKTTYINHBV-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 422.55, ALogP 4.81, HBA 5, HBD 1, PSA 79.19, QED 0.68
Compound (SMILES): COc1cc(C2NC(S)=NC(C)=C2C(=O)OC(C)C)ccc1OC(C)C
InChIKey: YIWLKTKJWSDMPA-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 378.49, ALogP 3.64, HBA 6, HBD 2, PSA 69.15, QED 0.58
Compound (SMILES): N=c1nc(N)nc2n1NC(c1ccc(F)cc1)=CS2
InChIKey: KSXPXGDRQOSWRK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.3, ALogP 1.13, HBA 7, HBD 3, PSA 92.61, QED 0.73
Compound (SMILES): CCSc1nc(O)c2sc3nc(C)cc(C)c3c2n1
InChIKey: YOZYVGGPBWFVJJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.4, ALogP 3.67, HBA 6, HBD 1, PSA 58.9, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-n2nc3c(c2O)CCCC3)cc1
InChIKey: YZCVYXFEFCRTER-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.28, ALogP 2.15, HBA 4, HBD 2, PSA 75.35, QED 0.87
Compound (SMILES): CCCC(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2
InChIKey: ORHHPLQBIPTMOH-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 325.36, ALogP 3.43, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Cc1n[nH]c(Nc2ccc(C(C)C)cc2)c1[N+](=O)[O-]
InChIKey: VUBZWPIJXSBBHR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.3, ALogP 3.49, HBA 4, HBD 2, PSA 83.85, QED 0.65
Compound (SMILES): N#C/C(=C(/O)CSc1nc[nH]n1)c1nc2ccccc2[nH]1
InChIKey: ZLFMREYJQXCFDF-FLIBITNWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 298.33, ALogP 2.27, HBA 6, HBD 3, PSA 114.27, QED 0.39
Compound (SMILES): NC1=NC2(CCC(c3ccccc3)CC2)n2c(nc3ccccc32)N1
InChIKey: SMRLOGGWWFKAPL-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 331.42, ALogP 3.79, HBA 5, HBD 2, PSA 68.23, QED 0.71
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCCO3)coc2c(CN3CCOCC3)c(O)ccc12
InChIKey: RNZPFHUYGLWJOC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.41, ALogP 2.77, HBA 7, HBD 1, PSA 81.37, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1)N1CCOCC1
InChIKey: PTXFSKWEZBFVSV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.55, ALogP 4.17, HBA 7, HBD 0, PSA 81.62, QED 0.45
Compound (SMILES): CCC(CC)NC(=O)COC(=O)c1cccc(C)c1O
InChIKey: CUIAUBSJWWRQJG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.34, ALogP 2.16, HBA 4, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): CN1/C(=C/C(=O)C2CCC2)Sc2ccccc21
InChIKey: AFTYHRHVSZOJGJ-ZROIWOOFSA-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 245.35, ALogP 3.44, HBA 3, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)c1
InChIKey: USCLMOCEVBDDRC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 512.01, ALogP 6.23, HBA 8, HBD 0, PSA 77.69, QED 0.27
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C\Nc2ccc(OC)cc2C)C1=O
InChIKey: UBURUZUUNQZPJQ-FMIVXFBMSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.33, ALogP 1.56, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): O=C1CCC(=O)N1CCCCCc1nc(-c2ccccc2)no1
InChIKey: UHZXFNPWWBTHLN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.36, ALogP 2.6, HBA 5, HBD 0, PSA 76.3, QED 0.58
Compound (SMILES): COc1ccc(Oc2nc(SC)nc3ccccc23)cc1
InChIKey: KJXSVDPEQQZMBQ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 298.37, ALogP 4.15, HBA 5, HBD 0, PSA 44.24, QED 0.53
Compound (SMILES): C=CCn1c(S)nnc1C(C)NC(=O)c1ccccc1
InChIKey: OODBLQPWXIRSTF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.38, ALogP 2.24, HBA 5, HBD 2, PSA 59.81, QED 0.66
Compound (SMILES): Cn1ncc(Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: WXVRUORCEWSQKT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.79, ALogP 1.97, HBA 5, HBD 2, PSA 90.01, QED 0.9
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1OC
InChIKey: AULWRMWVYRKDQT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 328.39, ALogP 3.87, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): O=C(OCC#CCSc1nc2ccccc2o1)c1cc2ccccc2o1
InChIKey: CDCFSINNCBTHAU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 > 5523 nM (pChEMBL 5.257999897003174)
Descriptors: MW 363.39, ALogP 4.53, HBA 6, HBD 0, PSA 65.47, QED 0.3
Compound (SMILES): CCN(CC)CCNC(=O)c1[nH]c2ccc(OCc3ccccc3)cc2c1C
InChIKey: KAIBCJOELXAENF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 4.13, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cc(Cl)ccc1C
InChIKey: YUAJOQUFVQQNNI-SXGWCWSVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.78, ALogP 4.36, HBA 4, HBD 0, PSA 75.81, QED 0.47
Compound (SMILES): O=C(C1c2ccccc2C(=O)N2CCc3ccccc3C12)N1CCN(Cc2ccccc2)CC1
InChIKey: DDKQLHHRZLNOCH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.57, ALogP 3.87, HBA 3, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: OZMKUHPCTODLRM-VAWYXSNFSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 262.31, ALogP 3.1, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CC(c2cccc(Br)c2)=NO1
InChIKey: UHEQYUBAQCODRU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.23, ALogP 2.99, HBA 5, HBD 1, PSA 69.15, QED 0.85
Compound (SMILES): Nc1n[nH]c(Nc2ccc(Cl)cc2)n1
InChIKey: UPTMGVAONDEFRT-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 = 4225 nM (pChEMBL 5.369999885559082)
Descriptors: MW 209.64, ALogP 1.78, HBA 4, HBD 3, PSA 79.62, QED 0.7
Compound (SMILES): COc1ccc(/C=C2\SC(=O)NC2=S)cc1OC
InChIKey: UNLUXMVRBXQCJB-POHAHGRESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.36, ALogP 2.83, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): COCCNc1nc(SCc2ccccc2)nc2sc3c(c12)CCC3
InChIKey: LSVSMTSYQXLPKO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.53, ALogP 4.53, HBA 6, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cc(=O)oc3cc(C)c(C)cc13)CC2
InChIKey: AHVFVMSKSIBYIN-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 379.46, ALogP 3.99, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3C)SC(C)C4)sc2c1
InChIKey: RBFDSBJDWZOTGR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 418.57, ALogP 3.47, HBA 8, HBD 1, PSA 76.88, QED 0.52
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(OC)c2c1
InChIKey: FOPOJTZHLOWKRN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1cccc(COc2cc3ccccc3nc2C)c1
InChIKey: NJLNYZZYHBAOGR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 279.34, ALogP 4.13, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)o1
InChIKey: JNZMCRYQOSFSRO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.31, ALogP 1.81, HBA 6, HBD 2, PSA 112.76, QED 0.79
Compound (SMILES): CCCCNC(=O)C1=C(Nc2ccc(C)cc2C)SC(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)C1=N
InChIKey: UIRWUVLSDQEADC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 597.81, ALogP 5.1, HBA 7, HBD 4, PSA 131.46, QED 0.28
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(F)(OC)C(F)(F)F)sc2c1CCN(C)C2
InChIKey: HXWGXXGLHJADCQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.38, ALogP 2.73, HBA 6, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1NC(=O)C(F)(F)F
InChIKey: YAUZEAQDMNGULO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.26, ALogP 3.44, HBA 2, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): CCSc1cc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)c(C)o1
InChIKey: HIHQXJPAYXNYGV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 316.39, ALogP 2.95, HBA 6, HBD 2, PSA 100.86, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: UFEAGCIMDXQMSV-DEOSSOPVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 605.74, ALogP 5.06, HBA 7, HBD 4, PSA 151.51, QED 0.17
Compound (SMILES): Cc1ccc(-n2cc(-c3ccccc3)c3c(O)ncnc32)cc1
InChIKey: KELRPWLCINPZTR-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 301.35, ALogP 4.1, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): Cc1ccc(OCC(=O)NCc2ccco2)cc1C
InChIKey: WAXAUIXWZSKDGZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.31, ALogP 2.59, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2nnn(C)n2)c1
InChIKey: BZKYLINADYBOTH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.32, ALogP 0.35, HBA 7, HBD 2, PSA 93.96, QED 0.79
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2ccc(F)cc2s1.Cl
InChIKey: WOZRHAMGRYQYDN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 552.7, ALogP 4.78, HBA 6, HBD 0, PSA 73.82, QED 0.31
Compound (SMILES): Cc1ccccc1CCNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: XNQDRTDPIXIMJA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.56, ALogP 1.73, HBA 7, HBD 1, PSA 110.08, QED 0.58
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIKey: MKWMMNORRJNSKN-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 318.33, ALogP 0.38, HBA 7, HBD 1, PSA 113.16, QED 0.65
Compound (SMILES): O=C(O)CCC(=O)NCCc1c(/C=C2/C(=O)NC(=S)N(Cc3ccc(F)cc3)C2=O)[nH]c2ccccc12
InChIKey: PSKAJKMJFXYKJG-UYRXBGFRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 522.56, ALogP 2.66, HBA 5, HBD 4, PSA 131.6, QED 0.19
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c1
InChIKey: UOJRMGUARHLASY-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 328.32, ALogP 3.3, HBA 5, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): CC1(C)Cc2c(sc3c4nnnn4c4nnnn4c23)CO1
InChIKey: PDZSVNFHKWFKTR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 4112.5 nM (pChEMBL 5.389999866485596)
Descriptors: MW 302.32, ALogP 0.63, HBA 10, HBD 0, PSA 95.39, QED 0.47
Compound (SMILES): COc1cc(Nc2ccccc2Cl)c([N+](=O)[O-])nc1[N+](=O)[O-]
InChIKey: NAWUVGVTDMMZCQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.68, ALogP 3.3, HBA 7, HBD 1, PSA 120.43, QED 0.66
Compound (SMILES): O=C(CNC1CCCCCC1)Nc1ccccc1N1CCCCC1.O=C(O)C(=O)O
InChIKey: PWVNNPNSFALPRM-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 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 329.49, ALogP 3.93, HBA 3, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): CC1(C)CC2=Nc3cc4c(cc3C(c3ccc5c(c3)OCO5)C2=C(O)C1)OCO4
InChIKey: RNWISTFMMHUEEQ-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 391.42, ALogP 4.99, HBA 6, HBD 1, PSA 69.51, QED 0.74
Compound (SMILES): Sc1nnc(CSCc2ccccc2Cl)n1C1CCCCC1
InChIKey: DFBXAKHLLSUYNY-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 = 100 nM (pChEMBL 7)
Descriptors: MW 353.94, ALogP 5.16, HBA 5, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): Clc1ccc2oc(-c3cccnc3NCc3ccccc3)nc2c1
InChIKey: SPSQGDIGJAIYSM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.79, ALogP 5.16, HBA 4, HBD 1, PSA 50.95, QED 0.56
Compound (SMILES): Cl.OC(COCC1COc2ccccc2O1)CN1CCc2ccccc2C1
InChIKey: PEBFFONBKFVQTP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 355.43, ALogP 2.26, HBA 5, HBD 1, PSA 51.16, QED 0.86
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)nn2c1O
InChIKey: LIOIFWMPGRGIMX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.81, ALogP 3.48, HBA 6, HBD 1, PSA 76.72, QED 0.72
Compound (SMILES): CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: MODVLMAXYWTGCP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.41, ALogP 4.04, HBA 5, HBD 0, PSA 60.17, QED 0.53
Compound (SMILES): Cn1c(=O)c2ccccc2n2c(S)nnc12
InChIKey: AWMQHQDTPFMYHT-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.27, ALogP 0.87, HBA 6, HBD 1, PSA 52.19, QED 0.59
Compound (SMILES): CC(NCc1ccc(-c2ccccc2)cc1)C(O)c1ccccc1.Cl
InChIKey: NQYYUEALMZXRFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.43, ALogP 4.57, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)nc1C
InChIKey: ZAUPFMSUBLIRBB-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 489.62, ALogP 3.58, HBA 10, HBD 1, PSA 116.07, QED 0.54
Compound (SMILES): C=CCN1C(=O)NC(c2ccc(OC)cc2)(C(F)(F)F)S/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIKey: IOWHZGXWIXJENG-GYHWCHFESA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6761 nM (pChEMBL 5.170000076293945)
Descriptors: MW 597.62, ALogP 4.66, HBA 9, HBD 1, PSA 108.54, QED 0.31
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c1
InChIKey: USGIVNNGXYZTPU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 392.48, ALogP 4.08, HBA 4, HBD 2, PSA 59.59, QED 0.66
Compound (SMILES): CC(=O)Nc1sc(C)c(C)c1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: KQUICZOSRWZWAH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.56, ALogP 2.83, HBA 5, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): CC1CCN(C(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: YLQNJKBADKOIQU-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 368.48, ALogP 1.57, HBA 6, HBD 0, PSA 83.47, QED 0.82
Compound (SMILES): O=C(CSc1cn(Cc2ccccc2)c2ccccc12)N1CCOCC1
InChIKey: IPTFATWBXWSTRY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.49, ALogP 3.64, HBA 4, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): c1cc2c(cc1-c1n[nH]cc1CN1C[C@H]3C[C@H]4C[C@@H](C3)C[C@H]1C4)OCO2
InChIKey: HBMFLTDCCYOFQB-OUPMTCJGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.45, ALogP 3.82, HBA 4, HBD 1, PSA 50.38, QED 0.91
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C1(C(=O)N3c4c(cccc41)C(C)CC3(C)C)C(C#N)=C(N)O2
InChIKey: IGKBQQYBPQYDAW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.53, ALogP 4.19, HBA 6, HBD 1, PSA 97.17, QED 0.6
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2Nc2ccc3c(c2)OCCO3)ccc1O
InChIKey: MONKOCZVNAKXRD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.44, ALogP 4.54, HBA 7, HBD 2, PSA 77.25, QED 0.52
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N(C(C)C)C2=O)cc1
InChIKey: SCZZHMBFGGVGDZ-BOPFTXTBSA-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 368.39, ALogP 3.07, HBA 5, HBD 0, PSA 80.06, QED 0.6
Compound (SMILES): CC1CN(CCCOc2ccccc2-c2ccccc2)CC(C)O1.O=C(O)C(=O)O
InChIKey: PQIDOEHQTVEHTR-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.45, ALogP 4.23, HBA 3, HBD 0, PSA 21.7, QED 0.74