lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21
InChIKey: NKAVWUVAWXQEAH-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 414.53, ALogP 2.28, HBA 5, HBD 0, PSA 73.82, QED 0.77
Compound (SMILES): COc1cccc(-n2ccnc2SCC(=O)N2CCc3ccccc32)c1
InChIKey: PZHTZOQURXOWFN-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 365.46, ALogP 3.56, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CCCCc1ccc(NC(=O)CSCc2cc(O)[nH]n2)cc1
InChIKey: SNJFYWSESAJACX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.43, ALogP 3.33, HBA 4, HBD 3, PSA 78.01, QED 0.7
Compound (SMILES): Cc1cc(Oc2ccc(C)c(Cl)c2)nc(SCC(=O)c2ccccc2)n1
InChIKey: UWNYGWXXKGLNQC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.89, ALogP 5.51, HBA 5, HBD 0, PSA 52.08, QED 0.32
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)NCc3ccc(F)cc3)nc2c1
InChIKey: YSTKVZWNZBRSQX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.4, ALogP 3.42, HBA 3, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1O
InChIKey: ILIAJBZVIDXNAI-UXBLZVDNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.3, ALogP 0.86, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): O=C(O)CCNc1nc(C(F)(F)F)nc2ccccc12
InChIKey: KOTGFASVBWSAIT-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 285.23, ALogP 2.54, HBA 4, HBD 2, PSA 75.11, QED 0.9
Compound (SMILES): COc1ccccc1-n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(C)c1
InChIKey: LGDNRRBGLSOJJM-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 447.5, ALogP 4.9, HBA 7, HBD 0, PSA 74.83, QED 0.39
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(Oc3ccc(Cl)cc3)nc12
InChIKey: FHUSGEPSRGPTIY-XSFVSMFZSA-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 477.93, ALogP 4.79, HBA 7, HBD 0, PSA 101.53, QED 0.38
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCCC(C(=O)N2CCCC2)C1.O=C(O)C(=O)O
InChIKey: NBBYUJMJTDBBNT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.47, ALogP 2.55, HBA 5, HBD 0, PSA 51.24, QED 0.78
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc3ccccc3n3nnnc23)CC1
InChIKey: ZEMLDKXFPNBFGA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.35, ALogP 1.23, HBA 8, HBD 0, PSA 92.66, QED 0.54
Compound (SMILES): CCCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl
InChIKey: QZQVNIGHLYUJII-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.76, ALogP 4.28, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: FLXKCXSIGNTYBX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.39, ALogP 4.64, HBA 2, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): Cc1cc(Br)ccc1SCC(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: DNXGOOABAWKMTO-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 452.33, ALogP 3.44, HBA 6, HBD 1, PSA 73.86, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2ccc(OC)c(OC)c2)c1C
InChIKey: FJWQDSXTYTZJEL-OQLLNIDSSA-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 382.42, ALogP 3.62, HBA 6, HBD 1, PSA 101.41, QED 0.34
Compound (SMILES): O=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1Cc1cccs1
InChIKey: ALEQVUTZIWCFDJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.54, ALogP 2.81, HBA 7, HBD 0, PSA 56.75, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1
InChIKey: MZUOHTIFZLTPBQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.35, ALogP 2.65, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): O=C(COc1ccccc1C(=O)O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: PIOQCJQBZVXEQP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 373.35, ALogP 2.92, HBA 7, HBD 2, PSA 131.66, QED 0.5
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)NCCCN1CCOCC1
InChIKey: MLHOEKWSIPZWRJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.97, ALogP 3.38, HBA 6, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): CC(=O)Nc1ccccc1-c1nc2ccc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)cc2nc1O
InChIKey: OUFWMPSELJFXFE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.58, ALogP 4.62, HBA 6, HBD 2, PSA 98.66, QED 0.43
Compound (SMILES): O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(Cc2ccccc2)CC1
InChIKey: UHLAXWKXXQURBJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.53, ALogP 3.08, HBA 5, HBD 0, PSA 58.44, QED 0.66
Compound (SMILES): COC(=O)c1cc2oc3ccccc3c2n1CC(=O)Nc1ccccc1OC
InChIKey: CHMRNDLQEDOFJO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.38, ALogP 3.82, HBA 6, HBD 1, PSA 82.7, QED 0.53
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)/C=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: MGUJAMWZKRKTGF-CCEZHUSRSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.45, ALogP 3.07, HBA 6, HBD 1, PSA 82.33, QED 0.5
Compound (SMILES): CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCC(c4ccccc4)CC3)ccc21
InChIKey: HAJCTAMPTMYTJO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.54, ALogP 3.41, HBA 5, HBD 0, PSA 64.31, QED 0.64
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(-c3ccccn3)nc(O)c2c1C
InChIKey: UYGHTUHCYPBMOW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 3.25, HBA 6, HBD 1, PSA 79.21, QED 0.79
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)c1ccc(C(C)(C)C)cc1)oc1ccccc12
InChIKey: FUBUELHMJDMBQJ-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 431.49, ALogP 5.69, HBA 5, HBD 1, PSA 77.77, QED 0.41
Compound (SMILES): CCC(C)[C@H](N)c1nnc(SCc2cccc(F)c2)o1.Cl
InChIKey: DUQHFQIKYFIHLU-RLOOEAFISA-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 295.38, ALogP 3.55, HBA 5, HBD 1, PSA 64.94, QED 0.83
Compound (SMILES): C=CCn1c(C)cc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c1C
InChIKey: CIBOUUKJVMGGBR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.47, ALogP 3.26, HBA 4, HBD 1, PSA 71.41, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(=O)CSCc2nc(O)c3sccc3n2)cc1
InChIKey: GORHCRAYHUHBGT-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 373.5, ALogP 4.39, HBA 6, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIKey: DBOBBVWGMSBOKE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.96, ALogP 4.36, HBA 4, HBD 1, PSA 54.34, QED 0.66
Compound (SMILES): O=C(C1CCCN(Cc2cccc(F)c2)C1)N1CCCCC1.O=C(O)C(=O)O
InChIKey: MURVMIJITGFTQH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.41, ALogP 3.05, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=S(=O)(NCc1ccccc1Br)c1cccs1
InChIKey: NROPKIPQDBNFSR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.24, ALogP 2.99, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CCOc1cccc(=O)c2c(C)n(CC(=O)c3ccccc3)c(C)c12
InChIKey: MSAHQVZXNVTTDD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.4, ALogP 3.9, HBA 4, HBD 0, PSA 48.3, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1NC(=O)c1ccco1
InChIKey: UOJDFHYCMJGLAL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.81, ALogP 4.7, HBA 6, HBD 2, PSA 110.53, QED 0.49
Compound (SMILES): CCc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C2CCNCC2)cc1.Cl
InChIKey: QYPLAQGAYVHSBR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 374.49, ALogP 4.15, HBA 4, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): Cc1cccc(-c2noc(-c3c(C)noc3C)n2)c1
InChIKey: BSKVWXZASOQIEI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 255.28, ALogP 3.32, HBA 5, HBD 0, PSA 64.95, QED 0.7
Compound (SMILES): CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(S)=NCCOC)cc1
InChIKey: IDBYVOZBMKPGIX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 444.6, ALogP 4.18, HBA 5, HBD 1, PSA 52.52, QED 0.27
Compound (SMILES): COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N
InChIKey: MELGGDOYSMRBGA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 267.74, ALogP 3.44, HBA 4, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): CSc1nsc(SCC(=O)Nc2nc3ccc(C)cc3s2)n1
InChIKey: RRCJVHPNQVENEU-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 368.53, ALogP 3.91, HBA 8, HBD 1, PSA 67.77, QED 0.69
Compound (SMILES): Cc1ccc(C(c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)cc1
InChIKey: CBUXLBWPDJERIO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 361.49, ALogP 3.88, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1
InChIKey: STJYTQOBZOZDMJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.41, ALogP 2.93, HBA 4, HBD 1, PSA 62.4, QED 0.68
Compound (SMILES): Cc1cc(NCCCn2ccnc2)n2nc(-c3ccc(F)cc3)cc2n1
InChIKey: BLLXAFQWCMYQSK-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 350.4, ALogP 3.54, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): CC(=O)N(CCO)Cc1cc2cc(C)cc(C)c2nc1O
InChIKey: UCHHZCZZHYQESC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.35, ALogP 1.9, HBA 4, HBD 2, PSA 73.66, QED 0.9
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)s1
InChIKey: YISZBWFFDKUTCF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.59, ALogP 2.51, HBA 10, HBD 1, PSA 89.77, QED 0.44
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccccc2)c1
InChIKey: KRBGXVBDTBOSTH-DHQHLYBYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 505.7, ALogP 7.54, HBA 3, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): CC1(C)SC(=S)N(NC(=O)Nc2ccccc2)C1N(O)C(=O)Nc1ccccc1
InChIKey: NWSZLNODSFJNIH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.54, ALogP 4.08, HBA 5, HBD 4, PSA 96.94, QED 0.33
Compound (SMILES): O=C(c1ccccc1)c1coc2ccc(O)c(Cl)c12
InChIKey: NYSBKDYDLJWGPN-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 272.69, ALogP 4.02, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1
InChIKey: TVUMBXRKAGTQAE-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 256.26, ALogP 2.81, HBA 4, HBD 0, PSA 44.76, QED 0.79
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(CC)c2ccccc2)CC1
InChIKey: WIASVSGGVURMHW-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 304.39, ALogP 2.48, HBA 3, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc12.Cl
InChIKey: HTHYGLFMBZOZLI-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 460.41, ALogP 4.89, HBA 7, HBD 0, PSA 54.9, QED 0.5
Compound (SMILES): Cc1ccccc1Oc1cc(-n2ncc(Cl)c(Cl)c2=O)ncn1
InChIKey: COKVDHDTHNXNNV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.18, ALogP 3.43, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): COc1cccc(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c1
InChIKey: GUAPXRLPGVKXSY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.77, ALogP 3.07, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1)c1ccccc1Br
InChIKey: HZBDKVODVGUQAU-RGEXLXHISA-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 458.31, ALogP 4.14, HBA 4, HBD 1, PSA 92.55, QED 0.41
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC3CCCO3)C2c2ccco2)cc1
InChIKey: BTYOYAJXPIMDRT-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 397.43, ALogP 3.44, HBA 6, HBD 1, PSA 89.21, QED 0.72
Compound (SMILES): c1coc(-c2nc(-c3ccco3)c(-c3ccco3)nc2-c2ccco2)c1
InChIKey: SMCCOZVCDNTTQK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.33, ALogP 5.52, HBA 6, HBD 0, PSA 78.34, QED 0.43
Compound (SMILES): Cc1cc(C)c(O)c(NC(=S)NC(=O)Cc2ccccc2)c1
InChIKey: FZRMCIRAEKFIGO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 314.41, ALogP 3.06, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(CCCC(=O)O)oc2cc1OC(=O)C(C)(C)C
InChIKey: CGAMFRPBEDCRSK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.56, ALogP 5.27, HBA 7, HBD 1, PSA 111.63, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)Oc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: QXUATCXNZUEPAJ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 321.38, ALogP 4.32, HBA 5, HBD 1, PSA 64.11, QED 0.57
Compound (SMILES): CCN(C(=O)CSc1nc[nH]n1)C1CCCCC1
InChIKey: UFJGLCGBWHPGKD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.39, ALogP 2.08, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NNC2=Nc3cccc4cccc2c34)cc1
InChIKey: MDQJNEGESAJFAC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 3.47, HBA 3, HBD 2, PSA 53.49, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: QDUCWVIFLLKBSB-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 395.5, ALogP 3.04, HBA 5, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIKey: CUKMLFHGGHOARW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5721 nM (pChEMBL 5.239999771118164)
Descriptors: MW 448.5, ALogP 2.62, HBA 8, HBD 1, PSA 123.86, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(C)nn3-c3ccccc3)no2)cc1
InChIKey: QNOLLXKIHHIMIX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.4, ALogP 4.1, HBA 6, HBD 1, PSA 82.18, QED 0.57
Compound (SMILES): CC1=CC(=C2C=CC(=O)C=C2)C=C(C)N1C
InChIKey: LDSXDRWWZDIPOT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 213.28, ALogP 2.73, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)s1
InChIKey: RIXIQBVYVSLIRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.96, ALogP 3.76, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N(CCN1CCOCC1)Cc1cccc(Cl)c1
InChIKey: RMOYDWFXHRZZOY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 408.33, ALogP 4.36, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CC[n+]1c(C)sc2c3ccsc3ccc21.[I-]
InChIKey: GAGZXRGECPOTCL-UHFFFAOYSA-M
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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 234.37, ALogP 3.73, HBA 2, HBD 0, PSA 3.88, QED 0.56
Compound (SMILES): O=C1OC(/C(=C\Nc2ccccc2)[N+](=O)[O-])c2ccccc21
InChIKey: NAJAMOYLTWUAJF-GXDHUFHOSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.28, ALogP 3.13, HBA 5, HBD 1, PSA 81.47, QED 0.53
Compound (SMILES): COCCCN(C(S)=Nc1cc(Cl)cc(Cl)c1)C(C)c1ccncc1
InChIKey: RMXLBEZXEWQCAZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.36, ALogP 5.41, HBA 3, HBD 1, PSA 37.72, QED 0.29
Compound (SMILES): CC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
InChIKey: YWUWMXFQJIZJLM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.38, ALogP 2.79, HBA 6, HBD 0, PSA 79.11, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCCCC1)n2CC
InChIKey: PEAHOBUSIRDLRN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.49, ALogP 3.34, HBA 6, HBD 0, PSA 64.43, QED 0.57
Compound (SMILES): CC(NCC(O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: OEZYOXZAUKYBEC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.45, ALogP 3.82, HBA 4, HBD 2, PSA 75.4, QED 0.61
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCC3)ccc21
InChIKey: VLSQQUKEAKGUJW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.54, ALogP 2.79, HBA 6, HBD 1, PSA 101.62, QED 0.64
Compound (SMILES): Cc1ccc(C2Oc3ccccc3C3=C2C(c2cccs2)n2ncnc2N3)cc1
InChIKey: LQQXZIJRHRFAGZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.49, ALogP 5.21, HBA 6, HBD 1, PSA 51.97, QED 0.5
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1C
InChIKey: OBPBBUSZIHWRAK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 485, ALogP 3.25, HBA 7, HBD 0, PSA 87.07, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccncc2)cc1
InChIKey: GZWFLIOYHXKMHQ-UYRXBGFRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.47, ALogP 3.54, HBA 4, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): O=C(Nc1ccc(-c2csc(Nc3ccccc3)n2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: PHEZHENVASWZKN-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 439.46, ALogP 6.82, HBA 4, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(CC)CC)cc1
InChIKey: MFPJJOWAZYAEKR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.54, ALogP 4.3, HBA 6, HBD 1, PSA 83.22, QED 0.52
Compound (SMILES): CC(C)(C)c1nc(SCC(=O)NCc2ccco2)c2ccccc2n1
InChIKey: PDZLTDLPVQRUCS-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 355.46, ALogP 3.93, HBA 5, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1=NCCS1
InChIKey: ICJZSDARRFSAJS-DUXPYHPUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.2, ALogP 3.23, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): Cc1ccc(SCC(=O)c2sc(-c3ccccc3)nc2C)cc1
InChIKey: SDDVSWRPHZXCMK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.49, ALogP 5.4, HBA 4, HBD 0, PSA 29.96, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2c(C#N)c3nc4ccccc4nc3n2c1
InChIKey: LYQCYHWWVHIHES-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.41, ALogP 4.47, HBA 5, HBD 1, PSA 83.08, QED 0.49
Compound (SMILES): O=C(CCC(=O)c1cccs1)OCC(=O)c1ccc(Cl)s1
InChIKey: GCSDYOGYMSVWKF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.83, ALogP 3.85, HBA 6, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1
InChIKey: NGNGIRNNFZGZFZ-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 409.41, ALogP 2.72, HBA 4, HBD 2, PSA 74.43, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c(OC)c1
InChIKey: RUCKXKHXAJYPLN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.4, ALogP 1.04, HBA 9, HBD 3, PSA 146.53, QED 0.51
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: DJACJTDSDKPYKE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.33, ALogP 2.07, HBA 7, HBD 1, PSA 103.28, QED 0.67