lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1=C2C(=Nc3cc4c(cc3C2c2ccc(F)cc2)OCO4)CO1
InChIKey: HQLDRFOGWGLUIT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.3, ALogP 3.57, HBA 5, HBD 1, PSA 60.28, QED 0.87
Compound (SMILES): Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: GCZMZXAUJZPUNB-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 471.63, ALogP 3.83, HBA 7, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2nnc3ccccc32)cc1
InChIKey: IALXHXAVVZFRKL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.34, ALogP 2.25, HBA 6, HBD 1, PSA 86.11, QED 0.73
Compound (SMILES): Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccc(C#N)cc1.O=C(O)C(=O)O
InChIKey: FOBHDJSBTKPUPA-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 333.35, ALogP 3.48, HBA 6, HBD 1, PSA 96.78, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: KDHBHPFCXWQQSX-PKNBQFBNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.41, ALogP 3.93, HBA 5, HBD 1, PSA 77.62, QED 0.38
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(F)c1
InChIKey: RAUYTJLQISREEJ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccco2)nc1
InChIKey: GHRFBZFIFYIEKN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 287.32, ALogP 2.91, HBA 4, HBD 2, PSA 84.23, QED 0.91
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1Br
InChIKey: ANVKONNLYQQYNM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 463.72, ALogP 5.6, HBA 4, HBD 2, PSA 80.57, QED 0.5
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)o1)Oc1ccccc1
InChIKey: QYVVQOBPBZCRPZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.34, ALogP 2.83, HBA 7, HBD 0, PSA 78.11, QED 0.41
Compound (SMILES): CCc1ccc(C2=NN=C(Nc3cccc(S(=O)(=O)N(C)C)c3)SC2)cc1
InChIKey: KHWOFOKQCKHWOQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.55, ALogP 3.42, HBA 6, HBD 1, PSA 74.13, QED 0.83
Compound (SMILES): Cc1c(C(S)=Nc2ccccc2)cnn1-c1ccccc1
InChIKey: CYYMTAMKAQPVIJ-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 293.4, ALogP 4.19, HBA 3, HBD 1, PSA 30.18, QED 0.44
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2ccccc23)cc1
InChIKey: FBIMUJNWOXQIQY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 423.5, ALogP 2.51, HBA 8, HBD 0, PSA 89.69, QED 0.5
Compound (SMILES): Cc1ccccc1NCC(=O)c1ccc(Br)cc1
InChIKey: GBEWQLSLKACAHE-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 304.19, ALogP 4.05, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)Cc4ccccc4)n3)ccc21
InChIKey: NNDDJXQSHQTIMV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.52, ALogP 3.31, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(O)=C2\C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIKey: MBVAUKGGLPANSV-OWYUXPLGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.44, ALogP 4.28, HBA 4, HBD 1, PSA 59, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(C)(C)C(C)N2C
InChIKey: BVRISEIGABVOQV-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.33, ALogP 2.76, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CCOc1ccccc1OCC(=O)O
InChIKey: MZQTVOLNWAPPBT-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 196.2, ALogP 1.55, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccc(NC(=O)c2ccccc2)cc1.[Br-]
InChIKey: DGTLXTRLUHKDEL-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 436.49, ALogP 4.36, HBA 3, HBD 2, PSA 79.15, QED 0.33
Compound (SMILES): COc1ccc(/C=C\C(=O)c2c(O)ccc3c(C)cc(=O)oc23)cc1
InChIKey: HDUCFYDVZCKUNA-UITAMQMPSA-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 336.34, ALogP 3.71, HBA 5, HBD 1, PSA 76.74, QED 0.45
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C\C=C\c1ccco1
InChIKey: CYBHHBKAWPDSQN-NDUUIVGLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 12197.98 nM (pChEMBL 4.909999847412109)
Descriptors: MW 296.35, ALogP 3.92, HBA 4, HBD 1, PSA 54.6, QED 0.87
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)cc2)c1
InChIKey: BJJDBOGTFMSPSR-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 = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.35, ALogP 2.81, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1cc([N+](=O)[O-])cc2c1NC(=O)C2(O)N1CCCC(C)C1
InChIKey: BQFKSLBLOMEADE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.33, ALogP 1.73, HBA 5, HBD 2, PSA 95.71, QED 0.64
Compound (SMILES): COc1cccc(C2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)C(c4ccc(F)cc4)C3=C(O)C2)c1
InChIKey: NFRXHJDTUCCWFK-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 11970 nM (pChEMBL 4.920000076293945)
Descriptors: MW 514.55, ALogP 6.25, HBA 5, HBD 2, PSA 99.43, QED 0.41
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NCc1ccc(F)cc1
InChIKey: XKAPTUHHVFLODZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.33, ALogP 1.94, HBA 8, HBD 1, PSA 118.39, QED 0.31
Compound (SMILES): CC1(C)CC2(CC(C)(C(=O)CSc3nc4ccccc4s3)OC2=O)C(=O)O1
InChIKey: ILPZFZKVFAQLTN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 3.38, HBA 8, HBD 0, PSA 82.56, QED 0.44
Compound (SMILES): COc1ccc2nc3oc(C(=O)Nc4ccc(OC)c(OC)c4)cc3cc2c1
InChIKey: LWKMIRSVIVHWKU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 378.38, ALogP 4.26, HBA 6, HBD 1, PSA 82.82, QED 0.56
Compound (SMILES): O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCc1ccco1
InChIKey: IYUGEWHZVPJNER-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.52, ALogP 3.21, HBA 8, HBD 2, PSA 114.43, QED 0.31
Compound (SMILES): CCn1c(COc2ccc(C)cc2)nc2ccccc21
InChIKey: FBXDQANPSGHGFG-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 266.34, ALogP 3.94, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): C[n+]1cn(CC(O)COCc2ccccc2)c2ccccc21.[I-]
InChIKey: DBLZDBJSKAYJFC-UHFFFAOYSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 297.38, ALogP 2.04, HBA 3, HBD 1, PSA 38.27, QED 0.71
Compound (SMILES): Clc1ccccc1CSc1cn2c(n1)CCC2
InChIKey: KKUQCSKFYZAODQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.78, ALogP 3.78, HBA 3, HBD 0, PSA 17.82, QED 0.79
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: NNUBSEGSPDADMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.48, ALogP 2.28, HBA 6, HBD 0, PSA 76.15, QED 0.64
Compound (SMILES): CC(C)n1nc(C(=O)Oc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: GRKDOICEMDHVKO-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 342.78, ALogP 3.85, HBA 5, HBD 0, PSA 61.19, QED 0.54
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1
InChIKey: YYERFXCGSCAAII-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 472.55, ALogP 4.28, HBA 9, HBD 1, PSA 98.42, QED 0.43
Compound (SMILES): CC1(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)CC1(Cl)Cl
InChIKey: QSOSSPMYMQHVQZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.29, ALogP 2.78, HBA 4, HBD 1, PSA 69.02, QED 0.64
Compound (SMILES): c1cc2c3c(cccc3c1)NC1(CCC3(CC1)Nc1cccc4cccc(c14)N3)N2
InChIKey: NCQQPRUQJZARLC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 392.51, ALogP 6.33, HBA 4, HBD 4, PSA 48.12, QED 0.28
Compound (SMILES): COCc1n[nH]c2c1C(c1ccc(OC)cc1)C(C#N)=C(N)O2
InChIKey: PRHUPQFGFQHUJY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 32160 nM (pChEMBL 4.489999771118164)
Descriptors: MW 312.33, ALogP 1.78, HBA 6, HBD 2, PSA 106.18, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC3C4C=CC(C4)C3C2)cc1
InChIKey: NEWMOKGRNPVDLF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.4, ALogP 2.14, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CCOc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(OC)c(OC)c3)n2)cc1
InChIKey: ZWTLYOLVIJJTEQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.46, ALogP 2.79, HBA 8, HBD 1, PSA 105.67, QED 0.65
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC(C)O1
InChIKey: MEBBYUIDJURODJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.78, ALogP 3.16, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): Clc1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1
InChIKey: NWCXGLKPKIACKU-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 320.85, ALogP 4.35, HBA 5, HBD 2, PSA 49.31, QED 0.83
Compound (SMILES): Cc1n[nH]c2c1C(CCc1ccccc1)C(C#N)=C(N)O2
InChIKey: CLUJSCJUGNRNCJ-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 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 280.33, ALogP 2.52, HBA 4, HBD 2, PSA 87.72, QED 0.9
Compound (SMILES): COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)NC1CCCCC1
InChIKey: BFBWBIQWBSHHMZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.51, ALogP 3.74, HBA 5, HBD 2, PSA 85.25, QED 0.66
Compound (SMILES): COc1ccc(CNC2=NC(=O)CC(C(=O)Nc3ccc([N+](=O)[O-])cc3C)S2)cc1
InChIKey: HPMSEWWBWDKPEY-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 428.47, ALogP 3.03, HBA 7, HBD 2, PSA 122.93, QED 0.54
Compound (SMILES): COc1cccc(N2CCN(CC(=O)NC(=O)NCc3ccco3)CC2)c1
InChIKey: BLFADMDHECFTPD-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.43, ALogP 1.44, HBA 6, HBD 2, PSA 87.05, QED 0.8
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: SODWWYRQUDPOGO-QPJJXVBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.43, ALogP 3.28, HBA 4, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): Cc1c([N+](=O)[O-])c(C(=O)Sc2ccc(Br)cc2)nn1C
InChIKey: RHHICESZAZCZEO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.2, ALogP 3.33, HBA 6, HBD 0, PSA 78.03, QED 0.48
Compound (SMILES): CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1
InChIKey: REHPYIVGIVUCJW-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 470.62, ALogP 3.07, HBA 10, HBD 0, PSA 77.95, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cnccn2)cc1
InChIKey: WLGREDWSSSRFCV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.32, ALogP 3.03, HBA 3, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1ccccc1
InChIKey: PULONVIRFQPJAG-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.35, ALogP 3.49, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NC(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIKey: HXCWJVOXHOBRFW-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 370.39, ALogP 2.42, HBA 7, HBD 1, PSA 94.59, QED 0.69
Compound (SMILES): Cc1ccc(NC(S)=Nc2nc(CC(=O)Nc3ccccc3)cs2)cc1
InChIKey: LVJXAASFBSYIIX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.51, ALogP 4.66, HBA 4, HBD 3, PSA 66.38, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cncc(Br)c2)cc1
InChIKey: KSIALZPYXZNNJA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.24, ALogP 3.94, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1
InChIKey: YVOVRZRCNZTMIZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 501.63, ALogP 3.44, HBA 7, HBD 1, PSA 97.83, QED 0.46
Compound (SMILES): C=CCc1ccc(OCCn2cccc2C=O)c(OC)c1
InChIKey: XKDYZWOIADZAEZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 285.34, ALogP 3.12, HBA 4, HBD 0, PSA 40.46, QED 0.55
Compound (SMILES): COC(=O)C1=C(O)/C(=C/c2cccc(OC)c2O)N=C1C
InChIKey: BDBHTSSTGYLQPB-YFHOEESVSA-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 289.29, ALogP 2.2, HBA 6, HBD 2, PSA 88.35, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)CSc2c(C)[nH]c3ccccc23)no1
InChIKey: UMOOYIPTKFGRAT-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 301.37, ALogP 3.5, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(CSc2ncccn2)cc1
InChIKey: XDAKTQYHPQWKEF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.4, ALogP 4.16, HBA 4, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): Oc1nc(CN2CCN(c3ccccc3)CC2)nc2scc(-c3ccccc3)c12
InChIKey: RTWLBIQYRTXYDQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.52, ALogP 4.39, HBA 6, HBD 1, PSA 52.49, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)no1
InChIKey: WQPXBACBBSRAAI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 289.29, ALogP 3.13, HBA 5, HBD 1, PSA 98.27, QED 0.69
Compound (SMILES): Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccc(F)cc4)c(=N)n(Cc4ccco4)c3nc12
InChIKey: LSNBRXNBIYYOLX-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 464.48, ALogP 3.05, HBA 8, HBD 1, PSA 110.43, QED 0.32
Compound (SMILES): CCCCCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1
InChIKey: HDLCWSVHCXXRLY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.53, ALogP 4.29, HBA 5, HBD 0, PSA 82.83, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCCCCn2c(=S)[nH]c3ccsc3c2=O)CC1
InChIKey: LDBVGHOXBANFDD-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.58, ALogP 2.98, HBA 7, HBD 1, PSA 87.64, QED 0.53
Compound (SMILES): COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)COCC(=O)O
InChIKey: RSAHPIXHTKIIIO-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 405.47, ALogP 3.54, HBA 6, HBD 2, PSA 101.93, QED 0.68
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: HLLGIHOHYYUOEV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 525.97, ALogP 6.24, HBA 7, HBD 2, PSA 135.61, QED 0.22
Compound (SMILES): O=C(CSc1nc2ccc(NC(=O)CSc3nnnn3Cc3ccccc3)cc2s1)Nc1ccccc1
InChIKey: BKTUXONZAXMHHZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 547.69, ALogP 4.79, HBA 10, HBD 2, PSA 114.69, QED 0.24
Compound (SMILES): Cn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O
InChIKey: XQFMAOSAMUMPHE-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 404.47, ALogP 1.81, HBA 7, HBD 1, PSA 90.33, QED 0.66
Compound (SMILES): CCc1nc2c(cnn2-c2ccc(F)cc2)c(=O)n1-c1ccc(N2CCC(C)CC2)cc1
InChIKey: CHKUGIDCFVWHEU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.52, ALogP 4.51, HBA 6, HBD 0, PSA 55.95, QED 0.48
Compound (SMILES): O=C(NCc1nnc(S)n1-c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: PUGWCRNGVMEBIW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 459.55, ALogP 1.51, HBA 8, HBD 2, PSA 106.42, QED 0.54
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccco1
InChIKey: QEJWSZQBVQQCHL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.3, ALogP 2.78, HBA 4, HBD 2, PSA 79.54, QED 0.9
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1
InChIKey: MLVHWEZVUNHQBS-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 496.61, ALogP 5.38, HBA 4, HBD 2, PSA 87.32, QED 0.34
Compound (SMILES): CC(C)(C)Nc1nc2nonc2nc1NC(C)(C)C
InChIKey: TWBDCYFJTMEMRA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.33, ALogP 2.43, HBA 7, HBD 2, PSA 88.76, QED 0.86
Compound (SMILES): COc1ccc(Nc2c3c(nc4c(-c5ccccc5)c(C)nn24)CCC3)cc1
InChIKey: JJAKFXXQFONXPO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.46, ALogP 4.95, HBA 5, HBD 1, PSA 51.45, QED 0.55
Compound (SMILES): C=C(C)C(=O)Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)C(=C)C)c1
InChIKey: NTBIJIRLFRQDKI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.31, ALogP 3.95, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(OC)cc1
InChIKey: HUXAFNHFDKKANA-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 411.53, ALogP 3.46, HBA 6, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): Brc1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1
InChIKey: AXKXYBZBIDIAKM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.29, ALogP 4.24, HBA 6, HBD 0, PSA 55.97, QED 0.48
Compound (SMILES): O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)SC(=S)N1CC1CCCO1
InChIKey: CELQNOCWABHQCF-LICLKQGHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.93, ALogP 4.98, HBA 5, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): COc1cccc(N2CC(C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)c1
InChIKey: TZJVUJUAEOVPLM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.54, ALogP 3.23, HBA 8, HBD 1, PSA 97.31, QED 0.44
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: CCBNQKADENDQLT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.43, ALogP 5.28, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): N#Cc1ccc(OS(=O)(=O)c2ccc(-c3ccon3)s2)cc1
InChIKey: BXEVWYKZHJVMCX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.36, ALogP 3.04, HBA 7, HBD 0, PSA 93.19, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: NQMVNYIMBARVFB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.27, ALogP 2.7, HBA 5, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIKey: VLBWOQIBBPYZRO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.34, ALogP 1.97, HBA 6, HBD 1, PSA 90.29, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)c1
InChIKey: WPYAVSDLLCSZDM-FQEVSTJZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.52, ALogP 3.86, HBA 5, HBD 3, PSA 113.18, QED 0.43
Compound (SMILES): CCOC(=O)c1c(-c2ccco2)csc1N
InChIKey: JMLBJOYPNPOBKV-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 237.28, ALogP 2.77, HBA 5, HBD 1, PSA 65.46, QED 0.83
Compound (SMILES): CCOc1ccc(N=NC2C(=O)N(C(N)=S)N=C2C)cc1
InChIKey: FFLPGYGYPSWSQF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.36, ALogP 2, HBA 6, HBD 1, PSA 92.64, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(C)ccn2)cc1
InChIKey: HHVSOSFUQWVKCH-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 256.31, ALogP 2.58, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): N=C(NOC(=O)c1cc(Br)ccc1Cl)c1ccccn1
InChIKey: CGXGAXMMGDPJML-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.59, ALogP 3.18, HBA 4, HBD 2, PSA 75.07, QED 0.49
Compound (SMILES): c1ccc(COc2ccc(Nc3[nH]cnc4ncnc3-4)cc2)cc1
InChIKey: IMKUYUJIUZMNDS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.35, ALogP 3.63, HBA 5, HBD 2, PSA 75.72, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCCC2)c1C
InChIKey: GTCIGCQSJBPDHO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.45, ALogP 3.57, HBA 4, HBD 0, PSA 51.54, QED 0.77
Compound (SMILES): COc1ccc(C(=O)C[n+]2cn(C(F)F)c3ccccc32)c(F)c1.[Br-]
InChIKey: LJIPUPJZWJMDGU-UHFFFAOYSA-M
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 335.31, ALogP 3.35, HBA 3, HBD 0, PSA 35.11, QED 0.53
Compound (SMILES): O=C(NNC(=O)c1cnccn1)c1cccc([N+](=O)[O-])c1
InChIKey: ZIYSQRUZACYFGD-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 22077 nM (pChEMBL 4.659999847412109)
Descriptors: MW 287.24, ALogP 0.46, HBA 6, HBD 2, PSA 127.12, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)cc1
InChIKey: BESWULOOWADLPK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.43, ALogP 5.96, HBA 6, HBD 2, PSA 127.41, QED 0.28
Compound (SMILES): Cn1c(Sc2ccccc2Cl)c(C=O)c2ccccc21
InChIKey: MGZXUABYVOFCOV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 32347 nM (pChEMBL 4.489999771118164)
Descriptors: MW 301.8, ALogP 4.8, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)NC1=S
InChIKey: HURVNUBCCDEKRW-ZRDIBKRKSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 333.41, ALogP 1.92, HBA 5, HBD 1, PSA 65.79, QED 0.51
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccco3)cc2nc1C
InChIKey: ALTDIHOUILDPJW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.29, ALogP 3.09, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1cccs1
InChIKey: IHNBNQPQBCJQAK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.38, ALogP 4.12, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OCCN3CCOCC3)c(OC)c1)C(C#N)=C(N)O2
InChIKey: MDUUDQZVMIPSHC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.52, ALogP 2.3, HBA 8, HBD 2, PSA 118.65, QED 0.64