lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCNC(S)=NNc1nc(O)c2c(n1)-c1ccccc1CC21CCCCC1
InChIKey: NUZZMJQJQOBWSI-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 = 3950.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.53, ALogP 4, HBA 5, HBD 4, PSA 82.43, QED 0.21
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: VNUOEINANDDIAN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.4, ALogP 4.51, HBA 7, HBD 1, PSA 90.25, QED 0.42
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc3sc4cccc(C)c4n23)cc1
InChIKey: PNLQEEOOYGAIBO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 400.53, ALogP 3.95, HBA 6, HBD 0, PSA 67.57, QED 0.51
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1
InChIKey: IQHNMKDLSRSMTI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.39, ALogP 2.61, HBA 6, HBD 1, PSA 121.96, QED 0.64
Compound (SMILES): NC(=O)c1c(NC(NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2
InChIKey: ZZXQIFVWVRHFSV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 457.94, ALogP 4.02, HBA 6, HBD 3, PSA 114.43, QED 0.37
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2C)cc(OC)c1OC
InChIKey: SOWJSNJRDRGQMS-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 351.42, ALogP 3.13, HBA 5, HBD 1, PSA 73.86, QED 0.87
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: YEXSIMIVIJXAIC-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 426.93, ALogP 4.88, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): Cc1ccc(N(CC(=O)N2CCn3c2nc2ccccc23)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: JDHSNFFAFIVSRI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.55, ALogP 2.93, HBA 6, HBD 1, PSA 104.19, QED 0.49
Compound (SMILES): O=C(NC(=S)Nc1c(Cl)ccc2nsnc12)c1ccco1
InChIKey: OQXWYEIXTWDOGX-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 338.8, ALogP 3.06, HBA 6, HBD 2, PSA 80.05, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)c(OC)c1
InChIKey: DPJKQXOZVCXFDX-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.53, ALogP 4.56, HBA 6, HBD 2, PSA 97.75, QED 0.51
Compound (SMILES): CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)o1
InChIKey: PEVXRDFALRLARI-FMIVXFBMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.78, ALogP 4.6, HBA 3, HBD 1, PSA 66.03, QED 0.66
Compound (SMILES): CN(C)c1nc(N)nc(/C(C#N)=C/C2CC3C=CC2C3)n1
InChIKey: WYFBVYZBLOGOFH-KPKJPENVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.35, ALogP 1.64, HBA 6, HBD 1, PSA 91.72, QED 0.67
Compound (SMILES): CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl
InChIKey: VMZUTJCNQWMAGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.86, ALogP 4.2, HBA 5, HBD 0, PSA 43.07, QED 0.7
Compound (SMILES): [N-]=[N+]=NCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: OLOYDWMIOMMPCV-NCJYIMSCSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human recombinant NEU2 expressed in Escherichia coli using Neu5Acalpha2-3GalbetapNP substrate
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 332.27, ALogP -2.78, HBA 8, HBD 6, PSA 205.31, QED 0.16
Compound (SMILES): CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIKey: RITAVMQDGBJQJZ-FMIVXFBMSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Binding constant for CAMK2D kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 4.64, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CCNC3
InChIKey: NISSGJHPJFKJDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 3.54, HBA 4, HBD 2, PSA 59.05, QED 0.58
Compound (SMILES): CN1CCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1
InChIKey: MXFUQWVSPVTIIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 3.9, HBA 5, HBD 0, PSA 39.4, QED 0.52
Compound (SMILES): COc1ccc(-c2coc3c(O)c(OC)ccc3c2=O)cc1
InChIKey: RRCYPDDIDYVEIW-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 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(CC(=O)Nc2ccccc2Br)CC1
InChIKey: WOSAORHVEAJOFC-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 = 16410 nM (pChEMBL 4.789999961853027)
Descriptors: MW 427.35, ALogP 4.38, HBA 4, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: XNMKWEUDGCIMSJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.45, ALogP 3.8, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: KSSMIJUMUAANAX-DZGCQCFKSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to prostanoid receptor FP receptor
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 497.51, ALogP 5.71, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnn(-c2ccccc2F)c1N
InChIKey: HFTDLOVSQHYBFJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.4, ALogP 3.39, HBA 7, HBD 3, PSA 128.07, QED 0.45
Compound (SMILES): Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc(NC(=O)c4ccco4)cc3)c2c1C
InChIKey: OXEZAVCIAXOZQW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.55, ALogP 4.78, HBA 8, HBD 1, PSA 89.72, QED 0.44
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCOC(C)C)C=C2C1=O
InChIKey: WEDNYZSWAYARFW-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 445.51, ALogP 2.63, HBA 8, HBD 0, PSA 99.21, QED 0.29
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc(OC)c(OC)c2)oc1C
InChIKey: BXPLERLAOZCPCS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.5, ALogP 4.27, HBA 6, HBD 2, PSA 102.79, QED 0.38
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1C
InChIKey: YUWCBXJBWVRDOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.47, ALogP 4.26, HBA 5, HBD 2, PSA 118.41, QED 0.45
Compound (SMILES): CC(C)OC(=O)CN1C(=O)C(=O)c2ccccc21
InChIKey: UFYOUYUZKDXZAK-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 = 37180 nM (pChEMBL 4.429999828338623)
Descriptors: MW 247.25, ALogP 1.17, HBA 4, HBD 0, PSA 63.68, QED 0.59
Compound (SMILES): Cc1ccccc1-c1nnc(-c2ccccc2)o1
InChIKey: ZCRJBSKEADQYHE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 236.27, ALogP 3.71, HBA 3, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CC1=NN(c2cccc(Cl)c2)C(=O)C12CC(C)=C(C)CS2
InChIKey: CAAQFTZFEXECTI-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 320.85, ALogP 4.27, HBA 3, HBD 0, PSA 32.67, QED 0.72
Compound (SMILES): CCn1c2c(c3cc(Cl)ccc31)CCCC2=O
InChIKey: TURUTOUZTIIYOD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 247.72, ALogP 3.83, HBA 2, HBD 0, PSA 22, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1
InChIKey: UYORWZMMHHZTDY-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 531.43, ALogP 3.78, HBA 6, HBD 1, PSA 87.64, QED 0.52
Compound (SMILES): CC(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1cccc2ccccc12
InChIKey: AEZZDPHKXMCIQN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.55, ALogP 2.76, HBA 8, HBD 2, PSA 102.14, QED 0.4
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CCC2
InChIKey: MKYSVZYVSCYGPR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.44, ALogP 2.63, HBA 5, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)n1
InChIKey: XDUUHYPIANDGON-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 417.37, ALogP 3.06, HBA 7, HBD 2, PSA 98.78, QED 0.73
Compound (SMILES): CN(/C=C/C(=C/C=[N+](/C)c1ccccc1)OCCCS(=O)(=O)[O-])c1ccccc1
InChIKey: RFPDFESDVUGLCK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.53, ALogP 3.52, HBA 5, HBD 0, PSA 72.68, QED 0.15
Compound (SMILES): Cc1nc(N2CCN(C(=O)COc3ccccc3)CC2)c2c(C)c(C)sc2n1.Cl
InChIKey: VAWZKJZOHZPGPU-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 396.52, ALogP 3.34, HBA 6, HBD 0, PSA 58.56, QED 0.68
Compound (SMILES): COC(=O)c1c(C)c(C)nc(N)c1C#N
InChIKey: UDIWZAKXBMYXJZ-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 205.22, ALogP 0.94, HBA 5, HBD 1, PSA 89, QED 0.69
Compound (SMILES): COc1cccc(CN(C)c2nc(-c3cccs3)nc3ccccc23)c1
InChIKey: KOBSMOHGGZVOGI-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2008.7 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.47, ALogP 5, HBA 5, HBD 0, PSA 38.25, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc(/C=C2\C=CC(=O)O2)o1
InChIKey: YPRVALXGAJYVIY-ZRDIBKRKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.67, QED 0.8
Compound (SMILES): CSc1ccc(C2C(C#N)=C(N)Oc3c2ccc(=O)c2c(C)oc(C)c32)cc1
InChIKey: USSZMXRIRGKQLU-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 390.46, ALogP 4.35, HBA 6, HBD 1, PSA 89.25, QED 0.65
Compound (SMILES): CC(=O)N1c2ccc(Cl)cc2C2C=CCC2C1c1cccc2ccccc12
InChIKey: MGIXZCJBXIHKQQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.88, ALogP 6.26, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIKey: HJMLXZPYMULMOH-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 440.46, ALogP 4.81, HBA 4, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CCCCn1c(NC(=O)CC)c(C#N)c2nc3ccccc3nc21
InChIKey: OKKZUQKFGNASOR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.38, ALogP 3.6, HBA 5, HBD 1, PSA 83.6, QED 0.78
Compound (SMILES): O=C1OC(c2ccc3c(c2)OCO3)N(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: BRUMUGYSRIAMRC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.25, ALogP 5.24, HBA 5, HBD 0, PSA 65.07, QED 0.51
Compound (SMILES): CCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: SHVPLRHXGBSPNO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.45, ALogP 2.2, HBA 7, HBD 1, PSA 89.75, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIKey: RUVUMXPKZVOQMZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 430.85, ALogP 4.16, HBA 7, HBD 1, PSA 107.07, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccccc2)cc1
InChIKey: FDMOAZJYUFXHOK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.4, ALogP 3.64, HBA 4, HBD 1, PSA 75.29, QED 0.72
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2cccc(OC)c2)C(C)C1
InChIKey: KEGMKALXJNAYEZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.51, ALogP 3.11, HBA 6, HBD 2, PSA 86.9, QED 0.58
Compound (SMILES): N#Cc1c(N)n(CCOC(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc12
InChIKey: BTHBBLZEGFZFSM-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 391.82, ALogP 3.55, HBA 7, HBD 1, PSA 106.82, QED 0.53
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: OHSIRHBXHGGCQC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.38, ALogP 4.19, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): COC(=O)NC(N=C(S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIKey: WMTNKRHKIDCBQZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.66, ALogP 3.34, HBA 5, HBD 3, PSA 105.86, QED 0.18
Compound (SMILES): COc1ccc(-c2noc(CCCOc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: VGXYTHMAYGKVNR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.24, ALogP 5.06, HBA 5, HBD 0, PSA 57.38, QED 0.54
Compound (SMILES): Cc1cccc(-c2nc(C#N)c(NCc3ccco3)o2)c1
InChIKey: NERYIUYDDRORHT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.3, ALogP 3.73, HBA 5, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): [O-][n+]1c2c([n+]([O-])c3cc(N4CCCC4)c(F)cc31)CCCC2
InChIKey: IWGBPRQEMFHACJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.34, ALogP 1.72, HBA 3, HBD 0, PSA 57.12, QED 0.6
Compound (SMILES): CCc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1
InChIKey: GHYOMXJROFJFJQ-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 445.42, ALogP 4.88, HBA 4, HBD 1, PSA 65.79, QED 0.57
Compound (SMILES): NNC(=O)c1cc2cc3ccccc3nc2s1
InChIKey: WWOQTQNCCIMQOW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 243.29, ALogP 2.05, HBA 4, HBD 2, PSA 68.01, QED 0.39
Compound (SMILES): Cc1ccc2[nH]c3c(N4CCN(Cc5ccccc5)CC4)ncnc3c2c1
InChIKey: VCOWTYMXDKKCRD-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 357.46, ALogP 3.74, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): COCCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: HIGMRBBLEDYYLJ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.52, ALogP 2.06, HBA 8, HBD 2, PSA 110.71, QED 0.39
Compound (SMILES): Cc1csc(NC(=O)CSc2nc(O)c3c(C)c(C)sc3n2)n1
InChIKey: SSLFSJSESOYTHY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 366.49, ALogP 3.51, HBA 8, HBD 2, PSA 88, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1Cc1ccco1
InChIKey: SNTABAPGZCAQGC-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 362.39, ALogP 3.82, HBA 5, HBD 1, PSA 63.94, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc3c(n2)-c2ccccc2OC3)cc1
InChIKey: XEHUIPWFZREHDF-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 43750 nM (pChEMBL 4.360000133514404)
Descriptors: MW 317.35, ALogP 3.6, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\C(=O)NC(=S)N2C(=O)c2ccc(F)cc2)cc1
InChIKey: KSNHDRRAQDAVSU-XNTDXEJSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.38, ALogP 2.73, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CCc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccccc3c2n1
InChIKey: WXQKMEKGFHCGIX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 360.44, ALogP 5.11, HBA 5, HBD 1, PSA 67.6, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Br)cc1
InChIKey: KQINOEXPQWEJAM-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 403.3, ALogP 4.24, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): COc1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)cc1[N+](=O)[O-]
InChIKey: UUUXFEJDYGEWFZ-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 387.18, ALogP 2.41, HBA 7, HBD 1, PSA 116.36, QED 0.62
Compound (SMILES): CCOc1ccc(-c2cc(NC(=O)Cn3ncc4c3-c3ccccc3OC4)on2)cc1OCC
InChIKey: ZVYSKRYDUPNWBL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.49, ALogP 4.53, HBA 8, HBD 1, PSA 100.64, QED 0.41
Compound (SMILES): COCC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIKey: ISBKJDDIANGRKM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.55, ALogP 3.14, HBA 8, HBD 0, PSA 91.58, QED 0.47
Compound (SMILES): CSc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1
InChIKey: XZMZBIBRSIFFNG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.49, ALogP 3.31, HBA 5, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)n1
InChIKey: DOPSJRPVRWAEOL-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 340.38, ALogP 3.54, HBA 5, HBD 1, PSA 88.37, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1OC
InChIKey: IECWGVRPLYRRCP-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 536.58, ALogP 5.6, HBA 8, HBD 1, PSA 95.86, QED 0.22
Compound (SMILES): O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1ccc([N+](=O)[O-])o1
InChIKey: RZUUEUWBDJEVMC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.33, ALogP 4.42, HBA 8, HBD 1, PSA 124.55, QED 0.41
Compound (SMILES): Cc1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc4cccnc24)C3=O)cc1
InChIKey: CLVBVQJILIPRCB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.4, ALogP 5.14, HBA 4, HBD 0, PSA 59.5, QED 0.46
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)cc(-c2cccnc2)nc1N
InChIKey: VVGYUPCTALMJIJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.3, ALogP 3.4, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(C)o1
InChIKey: IBNPMDIALRVBNM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 426.39, ALogP 3.55, HBA 6, HBD 1, PSA 81.01, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cc(-n2cnnn2)ccc1N1CCC(Cc2ccccc2)CC1
InChIKey: HRQRQNQVPUBISQ-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 364.41, ALogP 3.03, HBA 7, HBD 0, PSA 89.98, QED 0.51
Compound (SMILES): Cc1cc(Cl)ccc1Nc1ncccc1C(N)=O
InChIKey: CQLNDXQKFYZEER-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 261.71, ALogP 2.89, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CC(C)N=C(S)NNc1nc2ccccc2s1
InChIKey: ITPBAFYOOMCNQW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.4, ALogP 2.91, HBA 4, HBD 3, PSA 49.31, QED 0.35
Compound (SMILES): CC(/C=C1\SC(=S)N(c2ccc(C(=O)O)cc2)C1=O)=C\c1ccccc1
InChIKey: RDOICLHGZLWRBO-YMGXUNRSSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 381.48, ALogP 4.74, HBA 4, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(NS(=O)(=O)c3ccccc3)C2=S)cc1OC
InChIKey: YZUABYFVZCMEQE-LFIBNONCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.54, ALogP 3.43, HBA 7, HBD 1, PSA 84.94, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(CCC(=O)NCc3ccco3)n2)cc1
InChIKey: KFTDPBMULWTNGW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.42, ALogP 3.88, HBA 5, HBD 1, PSA 81.16, QED 0.73
Compound (SMILES): COc1ccc(Cc2nnc(S)n2NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: AFVCTGJFDMMNNN-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  76193 nM (pChEMBL 4.118000030517578)
Descriptors: MW 424.31, ALogP 4.25, HBA 6, HBD 3, PSA 81.07, QED 0.54
Compound (SMILES): Cc1cccc2sc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)nc12
InChIKey: OOTLOZUFJCPEKN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.56, ALogP 4.61, HBA 5, HBD 1, PSA 79.37, QED 0.49
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)Oc1ccccc1
InChIKey: UFHWFMXXTMRVLQ-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 344.75, ALogP 4.22, HBA 4, HBD 2, PSA 80.42, QED 0.7
Compound (SMILES): Cl.OC(COc1c(F)cc(Br)cc1F)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: HRQUHVFLRNNSIO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.28, ALogP 3.43, HBA 4, HBD 1, PSA 35.94, QED 0.74
Compound (SMILES): CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21
InChIKey: YTNXBDRGDUEWNI-SILNSSARSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.45, ALogP 4.29, HBA 4, HBD 0, PSA 55.2, QED 0.49
Compound (SMILES): Cc1ccc(OCc2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc1
InChIKey: UXRNKJBJGZCOQM-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 363.37, ALogP 3.77, HBA 7, HBD 1, PSA 89.54, QED 0.71
Compound (SMILES): CN1/C(=C\C(=O)c2cccs2)C(C)(C)c2ccccc21
InChIKey: SYIQCWWBAWXTEM-WJDWOHSUSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.4, ALogP 4.24, HBA 3, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccco3)cnn2c(C)c1Cc1ccc(F)cc1Cl
InChIKey: VQAXFCNJQLWNQU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.85, ALogP 4.25, HBA 5, HBD 1, PSA 72.43, QED 0.53
Compound (SMILES): Nc1c(C(=O)N2CCCC2)sc2nc3c(cc12)CCCCCC3
InChIKey: WNUSFJKCSANUJV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.47, ALogP 3.77, HBA 4, HBD 1, PSA 59.22, QED 0.87
Compound (SMILES): COc1ccc(CNC(=O)c2csc(Cc3ccc(Cl)cc3)n2)cc1
InChIKey: LZLJERNWBYCFQV-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.88, ALogP 4.33, HBA 4, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): COc1ccc2nc(O)c(CN(C)C(=O)c3ccncc3)cc2c1
InChIKey: YUMYPBDOPOHTHJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.35, ALogP 2.62, HBA 5, HBD 1, PSA 75.55, QED 0.8