lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C
InChIKey: MMJDUMBLIYVHIZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 551.52, ALogP 6.66, HBA 5, HBD 1, PSA 64.74, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)o2)cc1
InChIKey: KOTHBZNIJDYYPY-SXGWCWSVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.6, ALogP 1.98, HBA 8, HBD 1, PSA 127.75, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc3[n+]2CCS3)cc1.[Br-]
InChIKey: BOIHQZJHZWNYLO-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.34, ALogP 2.72, HBA 4, HBD 0, PSA 47.02, QED 0.48
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: VVIRAZWUKFQOIH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 475.98, ALogP 1.8, HBA 9, HBD 2, PSA 126.65, QED 0.55
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2ccco2)CC1c1ccco1
InChIKey: LEMFGUMTQLTDBL-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 316.31, ALogP 2.81, HBA 5, HBD 1, PSA 96.25, QED 0.88
Compound (SMILES): CC1CCCCC12NC(=O)N(Cc1cc(=O)n3ccsc3n1)C2=O
InChIKey: NFFHQVYMTDFETG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.41, ALogP 1.76, HBA 6, HBD 1, PSA 83.78, QED 0.84
Compound (SMILES): O=C(Nc1cccc(CCc2ccccn2)c1)c1ccc(Cl)cc1
InChIKey: TVWFRJGYXOOKMN-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 336.82, ALogP 4.77, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C(=O)Nc2nc(C)cs2)C(C)C)c1
InChIKey: RVGHYDLFLQKHGR-AWEZNQCLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.44, ALogP 3.15, HBA 4, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): CCN1CCN(C(S)=Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)CC1
InChIKey: RVGYUVJAABJREK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.61, ALogP 2.85, HBA 5, HBD 1, PSA 38.21, QED 0.48
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)n3nc(N)nc3N2)cc1
InChIKey: ASCOXOGVTZWDAW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.83, ALogP 3.67, HBA 6, HBD 2, PSA 77.99, QED 0.75
Compound (SMILES): CC12CCC3C(CC=C4CC5(CCC43C)OCCO5)C1CCC2=O
InChIKey: USGKSIJYOHEDEV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.47, ALogP 4.26, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): CCOC(=O)c1cc2cc(OC)ccc2nc1C
InChIKey: DOOZEQYEQPQCGX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.28, ALogP 2.73, HBA 4, HBD 0, PSA 48.42, QED 0.78
Compound (SMILES): COCc1cc(O)n2c(-c3ccc(C)cc3)nnc2n1
InChIKey: MSAVYOBMJZMZDM-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 270.29, ALogP 1.95, HBA 6, HBD 1, PSA 72.54, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)c2c(Cl)cccc2Cl)no1
InChIKey: ITLUYCSHGCBQTH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 271.1, ALogP 3.54, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CC1=Nn2c(nnc2-c2ccccc2)SC1
InChIKey: VBENHQXTZTWWDS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.3, ALogP 2.27, HBA 5, HBD 0, PSA 43.07, QED 0.75
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)c2cc3ccccc3cc2O)c1
InChIKey: FHMMGQVKHSQNMF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.37, ALogP 2.64, HBA 5, HBD 3, PSA 96.89, QED 0.62
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ccc(-n4cnnn4)cc3)CC2)cc1
InChIKey: ROGREEUOSYGHRS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.49, ALogP 2.1, HBA 8, HBD 0, PSA 107.28, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1
InChIKey: QIMFBYVVZBIHEY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.4, ALogP 2.71, HBA 3, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: RPYWXDCDISTEMM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 427.63, ALogP 2.26, HBA 7, HBD 1, PSA 127.85, QED 0.43
Compound (SMILES): Cc1ccc(-c2nc(N)n(C(=O)c3cccs3)n2)cc1
InChIKey: HIJGMKKAFIMROI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.34, ALogP 2.59, HBA 6, HBD 1, PSA 73.8, QED 0.78
Compound (SMILES): CC(=O)c1ccc(OCCCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: DACPBHPXOQGMKZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.45, ALogP 4.24, HBA 3, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)cc1
InChIKey: FBDIVSDVDIEOKK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.58, ALogP 2.14, HBA 6, HBD 2, PSA 114.04, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccn3C)CC2)cc1
InChIKey: AUIYFFUWJVXYGE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.47, ALogP 1.57, HBA 5, HBD 0, PSA 71.85, QED 0.79
Compound (SMILES): COc1ccccc1-c1nc(COc2ccc(Cl)cc2Cl)no1
InChIKey: UDLMGWTYIJMCSU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.19, ALogP 4.63, HBA 5, HBD 0, PSA 57.38, QED 0.67
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccccc2F)nc1-c1ccccc1
InChIKey: AKKNYUQKTFMDFB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.4, ALogP 3.59, HBA 6, HBD 2, PSA 98.9, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: FCNGAXAGWBXXMG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.51, ALogP 1.9, HBA 7, HBD 1, PSA 102.64, QED 0.61
Compound (SMILES): Cc1nnc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(O)n2)s1
InChIKey: ZVTIXPWTUZKYPU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 423.51, ALogP 1.97, HBA 11, HBD 4, PSA 156.01, QED 0.34
Compound (SMILES): CN(C=O)CP(=O)(O)CCN1CCCC1=O
InChIKey: WVHLWURBFSWFDB-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 248.22, ALogP -0.08, HBA 3, HBD 1, PSA 77.92, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nccs2)cc1
InChIKey: RSBZHOGKVJWSSD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 2.91, HBA 6, HBD 1, PSA 88.6, QED 0.67
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: YMESRCOQWUEEEP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.56, ALogP 3.24, HBA 3, HBD 1, PSA 60.91, QED 0.93
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1
InChIKey: FXTBDJDNPHEMMV-ZOQHSEBNSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.51, ALogP 4.71, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): Cc1cc(C)c2cc(CN(CC3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(O)nc2c1
InChIKey: VMOHYTAQHJCGDB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.57, ALogP 3.7, HBA 7, HBD 1, PSA 98.19, QED 0.57
Compound (SMILES): O=C(Cc1csc(-c2ccccc2)n1)NCc1ccco1
InChIKey: MTBGPBOAPXWAFY-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 298.37, ALogP 3.26, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCCCC4)o3)C2=O)cc1
InChIKey: OWZXIWJSMUOSPB-NBVRZTHBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.44, ALogP 3.34, HBA 6, HBD 1, PSA 92.09, QED 0.6
Compound (SMILES): Cc1nc(NCc2ccccn2)c2ccccc2n1.Cl
InChIKey: OXWJWQIYUYZJCT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.31, ALogP 2.95, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): COCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: KDKDQSOJATWSRQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.53, ALogP 2.08, HBA 5, HBD 1, PSA 84.94, QED 0.53
Compound (SMILES): C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O
InChIKey: GCZRVHUFJMBMHG-HDYZBLAMSA-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 633.44, ALogP -0.53, HBA 9, HBD 7, PSA 231.81, QED 0.09
Compound (SMILES): NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N
InChIKey: KTGYSUKUKPGPES-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 226.15, ALogP 0.18, HBA 6, HBD 2, PSA 155.39, QED 0.42
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1ccc(O)c(OC)c1
InChIKey: WQWLESVDQFOXPT-POHAHGRESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 247.25, ALogP 1.87, HBA 5, HBD 1, PSA 79.55, QED 0.5
Compound (SMILES): CSCC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1
InChIKey: YJWCYKTURNGEOB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.49, ALogP 2.3, HBA 4, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C(c1cc(-c2cccc(O)c2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MVOAMHJMSMWMRC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.51, ALogP 4.59, HBA 5, HBD 1, PSA 69.81, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cccs1
InChIKey: CLAKDQAHAINKMS-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 307.32, ALogP 3.57, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ncccc2C)c(OC)cc1Cl
InChIKey: OUNNXBXHDIYBMU-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 342.8, ALogP 2.86, HBA 5, HBD 1, PSA 77.52, QED 0.9
Compound (SMILES): O=[N+]([O-])c1c(O)nc(O)nc1/C=C/c1cccnc1
InChIKey: WBICTMFPYISFRO-ONEGZZNKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.21, ALogP 1.36, HBA 7, HBD 2, PSA 122.27, QED 0.63
Compound (SMILES): N#Cc1c(NC(=O)CSCC(=O)O)sc2c1CCCC2
InChIKey: LBEZMBMJHHVHCA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.4, ALogP 2.25, HBA 5, HBD 2, PSA 90.19, QED 0.87
Compound (SMILES): CCOc1ccc(N2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1
InChIKey: GKKZNTUUWUMQPD-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 349.39, ALogP 3.23, HBA 3, HBD 2, PSA 74.43, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(C)cc3)n2)cc1
InChIKey: BXCISXLHYJJQOI-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 457.48, ALogP 5.69, HBA 5, HBD 1, PSA 75.01, QED 0.48
Compound (SMILES): O=C(NNc1ncnc2ccccc12)c1cccc(Cl)c1
InChIKey: HLUGXSOUOOYBRE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 298.73, ALogP 3.04, HBA 4, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): C=CCNCC(=O)N1N=C(c2ccc3ccccc3c2)CC1c1ccc(OC)cc1.O=C(O)C(=O)O
InChIKey: JJVZAODUMQAQDE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.49, ALogP 4.3, HBA 4, HBD 1, PSA 53.93, QED 0.48
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1CCN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: NAERQYNXVOZYOS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.47, ALogP 1.52, HBA 6, HBD 0, PSA 87, QED 0.31
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2C)CC1
InChIKey: LWDBPPYRAAJEKV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.82, ALogP 2.83, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): CN(CC(O)COC(c1ccccc1)c1ccccc1)C1CCCCC1
InChIKey: BJUZJRDGGZMYBB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.51, ALogP 4.42, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): COc1ccc(CCNC(=O)CCCCCNc2nc(S)nc3ccccc23)cc1OC
InChIKey: HMPWISVCHCXLFD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.6, ALogP 4.27, HBA 7, HBD 3, PSA 85.37, QED 0.22
Compound (SMILES): CC(NCCC1(Cc2ccccc2Cl)CCOC(C)(C)C1)c1cccs1
InChIKey: QVQRRMIYBOJUJA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.01, ALogP 6.26, HBA 3, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): COc1ccc(C)cc1-n1cnnn1
InChIKey: LABKRVKBDXYQNS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 190.21, ALogP 0.98, HBA 5, HBD 0, PSA 52.83, QED 0.71
Compound (SMILES): COc1ccc(OCC(O)CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: TYSCEWJGMUHINR-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 351.42, ALogP 1.72, HBA 5, HBD 2, PSA 84.86, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1
InChIKey: QZDBAWPPPATSJK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.52, ALogP 2.45, HBA 8, HBD 1, PSA 106.52, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1SC1CC(=O)N(C2CCCCC2)C1=O
InChIKey: QBPSYSBGRARKKS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.41, ALogP 2.94, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=S)NC(=O)C2CCCC2)c1
InChIKey: YPSLBBUHECPDAN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468, ALogP 4.15, HBA 5, HBD 3, PSA 96.53, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(O)ns2)cc1
InChIKey: PDIPGVXTKUKGCS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 235.27, ALogP 1.8, HBA 5, HBD 2, PSA 75.11, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(C2NC(=O)c3ccccc3O2)cc1
InChIKey: FLHCLUICGGJALC-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 282.3, ALogP 2.47, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): COc1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: BSRXLQGJQFRFTD-IZZDOVSWSA-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 416.5, ALogP 2.05, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): CCc1cc(OCCCCNCc2ccccc2)ccc1Cl.O=C(O)C(=O)O
InChIKey: ZUCUMELBCBEGFL-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 317.86, ALogP 4.85, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: AFEUPTZFVKOXMS-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 340.41, ALogP 3.34, HBA 6, HBD 1, PSA 69.04, QED 0.7
Compound (SMILES): CCCC(=O)NC(Nc1ccccc1OC)C(Cl)(Cl)Cl
InChIKey: YZUAXSLJGKICIQ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.65, ALogP 3.72, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): COc1cc(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1
InChIKey: FLPHHNNAGWDYKV-RMKNXTFCSA-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 409.53, ALogP 3.36, HBA 5, HBD 1, PSA 54.04, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)/C=C/c1ccco1
InChIKey: QZZSJLNPEMMJKO-CPSCNVPRSA-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 269.26, ALogP 3.48, HBA 4, HBD 0, PSA 73.35, QED 0.47
Compound (SMILES): Cc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)c(C)c1
InChIKey: QSXITEMSVQUYHF-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 319.37, ALogP 3.64, HBA 6, HBD 1, PSA 68.77, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1
InChIKey: MXJALHAZCLSOIQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 422.55, ALogP 4.63, HBA 5, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): CC(C)c1cc(NC(=O)c2ccccc2)cc(C(C)C)c1O
InChIKey: BGNYGCPECXYKJX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.4, ALogP 4.89, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1)Nc1ccccc1C(F)(F)F
InChIKey: CQACQYJXNLNZBR-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 587.63, ALogP 3.56, HBA 9, HBD 2, PSA 130.59, QED 0.3
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: PPACUHBNLKKSMH-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 311.39, ALogP 1.76, HBA 6, HBD 1, PSA 89.02, QED 0.93
Compound (SMILES): CN(CCCC(=O)NC1CC(C)(C)NC(C)(C)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: MSAGHGBQQBLPFY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 440.57, ALogP 2.42, HBA 6, HBD 2, PSA 121.65, QED 0.47
Compound (SMILES): COC(=O)c1cnn2c(O)c(Cc3ccc(F)cc3)c(C)nc12
InChIKey: LEEYVFIXHZJQQA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.3, ALogP 2.26, HBA 6, HBD 1, PSA 76.72, QED 0.75
Compound (SMILES): CN(C)C(=O)Oc1ccc(Br)cc1C(=O)Nc1ccc(F)c(Cl)c1
InChIKey: DIDPJEZDZMMMAH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.65, ALogP 4.55, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)nc1n2CCOC1)c1ccc(Cl)cc1
InChIKey: PTDOYSCGGFYDIS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.83, ALogP 3.02, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)OCC(=O)Nc2nccs2)c1
InChIKey: SSBKJTXVPIMSIP-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 276.32, ALogP 2.25, HBA 5, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccco2)s1
InChIKey: WTIITAQSXSOOIE-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 330.39, ALogP 1.3, HBA 7, HBD 1, PSA 105.4, QED 0.8
Compound (SMILES): COc1cc(CN2CCNCC2)cc(OC)c1OC.Cl
InChIKey: KQVXQLNBEHFJNR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.34, ALogP 1.12, HBA 5, HBD 1, PSA 42.96, QED 0.86
Compound (SMILES): NNC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1
InChIKey: DEOCQVAUZKNFQQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.36, ALogP 3.65, HBA 5, HBD 2, PSA 68.01, QED 0.42
Compound (SMILES): N#Cc1nc(COc2ccccc2F)oc1NCCCn1ccnc1
InChIKey: WXBRYJKQRSDOIQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.35, ALogP 2.96, HBA 7, HBD 1, PSA 88.9, QED 0.63
Compound (SMILES): CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)n2nc(-c3cccs3)nc2N1
InChIKey: WXOMDOIWZHQJCS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.48, ALogP 3.72, HBA 8, HBD 2, PSA 97.62, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1OC
InChIKey: ZHDZQCQXSPWYNE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.44, ALogP 3.48, HBA 5, HBD 3, PSA 97.92, QED 0.54
Compound (SMILES): COCC(=O)N1CCN(c2nc3ccccc3o2)CC1
InChIKey: NFXLEAXXFJQMSV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 275.31, ALogP 1.12, HBA 5, HBD 0, PSA 58.81, QED 0.84
Compound (SMILES): CC(C)c1ccccc1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIKey: PWOGWTPEWURYSB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 527.67, ALogP 3.51, HBA 5, HBD 1, PSA 103.86, QED 0.51
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: SBHUIPNWSBIHNZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.45, ALogP 3.92, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1ccc(Br)cc1
InChIKey: HJXYMTQMJZZOPZ-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 366.28, ALogP 4.44, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1ccccc1F
InChIKey: OWVCHUJZOUSKAZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.35, ALogP 2.51, HBA 5, HBD 1, PSA 81.7, QED 0.61
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCCO)Cc3nnnn3CCc3ccccc3)cc2c1
InChIKey: FOHQDOCEPOIJMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.55, ALogP 2.95, HBA 9, HBD 2, PSA 109.42, QED 0.33
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ccc4c5c(cccc35)CC4)nc(=O)c(C)c2O)cc1
InChIKey: QBDQWIXYBQFSJH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.56, ALogP 4.54, HBA 6, HBD 2, PSA 84.22, QED 0.34
Compound (SMILES): O=c1n(-c2ccc(Br)cc2)cnn1-c1ncccc1[N+](=O)[O-]
InChIKey: BYUQWGMUTWEUBP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.14, ALogP 2.09, HBA 7, HBD 0, PSA 95.85, QED 0.53
Compound (SMILES): COc1cccc(-n2nnnc2SCC(=O)NCc2ccco2)c1
InChIKey: NWXCZKAEGMEEDC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.38, ALogP 1.67, HBA 8, HBD 1, PSA 95.07, QED 0.65
Compound (SMILES): CCC(Cl)[N+](=O)[O-]
InChIKey: XEKUXTMJEFPWCG-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 123.54, ALogP 1.24, HBA 2, HBD 0, PSA 43.14, QED 0.24