lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CC(=O)Nc1sccc1C#N)C1CCCCC1
InChIKey: QCGVLPDIXKNXFL-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 277.39, ALogP 2.82, HBA 4, HBD 1, PSA 56.13, QED 0.92
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)cc1
InChIKey: GKTKIBMGWPZXBO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 466.54, ALogP 3.61, HBA 6, HBD 0, PSA 75.51, QED 0.42
Compound (SMILES): O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccncc1
InChIKey: YDXGBXNQBNTESX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 344.45, ALogP 3.73, HBA 4, HBD 0, PSA 59.5, QED 0.76
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(C)c(C)c1
InChIKey: CMJJTSFVBZMPSU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.37, ALogP 3.8, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=C(/C=C/N1CCOCC1)c1coc2ccccc12
InChIKey: AMPGXWQCSNUDAK-AATRIKPKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.29, ALogP 2.46, HBA 4, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): CCN(CC)c1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: VSRUINQASTYMMO-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 265.74, ALogP 3.6, HBA 3, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): Cc1cc(C)n(-c2ncnc3sc4c(c23)CC(C)CC4)n1
InChIKey: KBWWBGZFDVHMLR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.42, ALogP 3.62, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): c1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1
InChIKey: OECUWHDVQIITIS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 64970 nM (pChEMBL 4.190000057220459)
Descriptors: MW 303.37, ALogP 4.29, HBA 4, HBD 1, PSA 42.99, QED 0.6
Compound (SMILES): CCc1cc(-c2[nH]nc(C)c2Oc2ccc(C(C)C)cc2)c(O)cc1O
InChIKey: PULYOCOYJBOTCL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.43, ALogP 5.27, HBA 4, HBD 3, PSA 78.37, QED 0.58
Compound (SMILES): Nc1c(C(=O)NCc2ccccc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: QVEYVAVERMMSII-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.55, ALogP 3.52, HBA 6, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): CCCCn1c(O)c(N=NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21
InChIKey: ZKUHFPXPISFEHA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 482.59, ALogP 5.93, HBA 7, HBD 2, PSA 113.12, QED 0.3
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1CC1CCCO1
InChIKey: KVRQCHNFLOHHIG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.84, ALogP 3.37, HBA 6, HBD 0, PSA 70.42, QED 0.44
Compound (SMILES): CCC(C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2C)C1=O
InChIKey: KCXWKNATWWLCEX-SFQUDFHCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.48, ALogP 3.67, HBA 5, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2cccc(Br)c2)cc1
InChIKey: UJEXPFGMAGZJPQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 453.29, ALogP 4.84, HBA 5, HBD 1, PSA 83.64, QED 0.57
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/c3cccn3C)S2)c1C
InChIKey: OBCDSGOUIQKAIC-GDNBJRDFSA-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 311.41, ALogP 3.72, HBA 4, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): COC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIKey: MRPVKLSIDSIUDA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.73, ALogP 3.66, HBA 5, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2cccs2)ccc1NC(=O)C(C)C
InChIKey: JIFDCXSMUNDEOL-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 377.49, ALogP 3.48, HBA 5, HBD 3, PSA 79.46, QED 0.7
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2)Oc2cc(O)ccc21
InChIKey: CISJJIPWRRRGMU-AUWJEWJLSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.23, ALogP 3.15, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): Cc1nc(Cl)c2c(n1)N=C1CCCC(O)=C1O2
InChIKey: MYTOLHZHWGXCTG-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 251.67, ALogP 2.86, HBA 5, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): Cc1[nH]c2ccc(C(=O)O)cc2c1C
InChIKey: KHJGIMZYCBPOBG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 189.21, ALogP 2.48, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(SCc3nc(O)c4cnn(-c5ccccc5)c4n3)nc2c1
InChIKey: MAPHDTVMNKDWJS-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 388.46, ALogP 4, HBA 7, HBD 2, PSA 92.51, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NCCC3=CCCCC3)c(C)o2)cc1OC
InChIKey: WCKGYMPKJATUOH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.57, ALogP 4.91, HBA 6, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(S)=NCc4cccs4)ccc3n2)CC1
InChIKey: VICOGONLSDWDJI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 425.63, ALogP 4.64, HBA 5, HBD 2, PSA 43.76, QED 0.35
Compound (SMILES): CC(=O)N1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: SOILFRHKZKUHRG-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 398.44, ALogP 2.97, HBA 5, HBD 0, PSA 69.93, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIKey: OJCXSGPDWPJTMT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.32, ALogP 4.36, HBA 5, HBD 2, PSA 83.96, QED 0.49
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(OC(F)F)cc1
InChIKey: VATLFRMTHALRQT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.24, ALogP 3.73, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CCOC(=O)c1c(CN(C)C)oc2cc(CN(C)C)c(O)c(CSc3ccccc3)c12.Cl
InChIKey: NNUYBFPIHMRKPG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.58, ALogP 4.73, HBA 7, HBD 1, PSA 66.15, QED 0.38
Compound (SMILES): C=CCn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
InChIKey: HUOKONIPNSYRAG-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.41, ALogP 2.26, HBA 6, HBD 2, PSA 95.06, QED 0.69
Compound (SMILES): CC(=O)Nc1c([N+](=O)[O-])cc2[nH]c(O)nc2c1[N+](=O)[O-]
InChIKey: FEIFDAYRICNYMG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 281.18, ALogP 1.04, HBA 7, HBD 3, PSA 164.29, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1OCCCn1cnc2ccccc21
InChIKey: WYNAZJSZKKXRIF-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 297.31, ALogP 3.41, HBA 5, HBD 0, PSA 70.19, QED 0.4
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(Cc3ccncc3)CC2)c1.O=C(O)C(=O)O
InChIKey: SEQAEFDCGRZPEC-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.41, ALogP 2.11, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CC1(C)Cc2nc3oc4c(NCc5ccccc5)ncnc4c3cc2CO1
InChIKey: RXFYXMOAPUBEPD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.42, ALogP 4.23, HBA 6, HBD 1, PSA 73.07, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)nc1
InChIKey: DSUWJHNGFNVBJP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc(OC)c1OC
InChIKey: BVYNZGVAWAVUCP-CMDGGOBGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.38, ALogP 3.37, HBA 6, HBD 2, PSA 89.49, QED 0.71
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1
InChIKey: LIGOIMAYYOHCSW-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 442.52, ALogP 3.61, HBA 5, HBD 1, PSA 86.63, QED 0.62
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Cc2nc(NCc3ccco3)ncc21
InChIKey: PUCOXXOEHNKCNU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.35, ALogP 3.73, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O
InChIKey: FLVYRLAKLKZFTO-NVNXTCNLSA-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 391.83, ALogP 4.74, HBA 5, HBD 1, PSA 87.82, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(C)ncc2N=Nc2ccccc2)cc1
InChIKey: YYWFBATXFXUFPP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.35, ALogP 4.88, HBA 5, HBD 0, PSA 59.73, QED 0.65
Compound (SMILES): CCC(CC)N1CCN(CC2CC=CCC2)CC1.O=C(O)C(=O)O
InChIKey: YDQXMLIJAXEWRK-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.43, ALogP 3.15, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cnc(C)s2)CC1
InChIKey: AQDWISRSCBMKHV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 388.53, ALogP 4.07, HBA 6, HBD 0, PSA 51.66, QED 0.64
Compound (SMILES): CCOC(=O)C(C)(C)N(Cc1cccc(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: YWFVQQXXOJBIKU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.49, ALogP 3.44, HBA 6, HBD 0, PSA 106.82, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccco1
InChIKey: ALAXAIZMUPVFIV-NJNXFGOHSA-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 461.52, ALogP 5.33, HBA 8, HBD 1, PSA 99.08, QED 0.38
Compound (SMILES): CCOc1cc(C(=O)Nc2ccccc2F)cc(Br)c1OCC
InChIKey: HKIMYWFTWKNKSE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 382.23, ALogP 4.64, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)c1C
InChIKey: PGAIJDYZPFNNRR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.47, ALogP 4.07, HBA 6, HBD 2, PSA 98.9, QED 0.5
Compound (SMILES): CC1CCCCC1n1c(S)nnc1-c1cccnc1
InChIKey: PUJQPRBCIATNGV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 274.39, ALogP 3.38, HBA 5, HBD 1, PSA 43.6, QED 0.85
Compound (SMILES): NC(=O)C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCC1.[I-]
InChIKey: XDPPLOGTSCZUQX-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.45, ALogP 2.02, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)c3ccccc3)nc3ccsc3c2=O)CC1
InChIKey: XPLSUDGPQNMAJW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.58, ALogP 4.23, HBA 8, HBD 0, PSA 81.5, QED 0.31
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1ccccc1
InChIKey: JYSYRDHODQBJIQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.4, ALogP 3.01, HBA 5, HBD 1, PSA 59.22, QED 0.81
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cc4ccccc4o3)C2)c1
InChIKey: DBTRJSSRNOTGOD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.51, ALogP 4.39, HBA 4, HBD 1, PSA 71.78, QED 0.62
Compound (SMILES): O=C1/C(=C\c2cccc(O)c2O)SC(=S)N1Cc1ccccc1
InChIKey: ONAZKRHHQUOXCZ-NTEUORMPSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 343.43, ALogP 3.5, HBA 5, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(C(C)C)on3)n2)cc1
InChIKey: CCKDEKYITNDFJH-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 324.38, ALogP 3.6, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): NC(=O)NC(=O)CC1SC(NN=C2CSC(=O)N2)=NC1=O
InChIKey: YNCBFINXNOSFCM-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.35, ALogP -1.07, HBA 8, HBD 4, PSA 155.11, QED 0.48
Compound (SMILES): CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)c1=N
InChIKey: WDXKKHCTSLAHPJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.37, ALogP 1.38, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): Cc1sc2c(c1C)C(=O)NC(c1cccc(O)c1)N2
InChIKey: JDJIOGOQOSIXLO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 274.35, ALogP 2.92, HBA 4, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1OC
InChIKey: LSEROQGCBKTCNC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.35, ALogP 2.5, HBA 6, HBD 2, PSA 103.52, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2C)cc1OC
InChIKey: QJGNQJBDXJSSSR-DHZHZOJOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.44, ALogP 5.27, HBA 5, HBD 0, PSA 61.83, QED 0.23
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Cn2c(CC(=O)NC)nc3ccccc32)c1
InChIKey: OJADJSOQXJNTOC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.43, ALogP 2.14, HBA 6, HBD 2, PSA 102.32, QED 0.6
Compound (SMILES): C/C=C/Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZXTUFZXGGINDRX-ONEGZZNKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.87, ALogP 2.95, HBA 6, HBD 1, PSA 72.68, QED 0.55
Compound (SMILES): CC1CCN(C(=O)c2scc3c2OCCO3)CC1
InChIKey: DDRLGEHQIRZJQA-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 16361 nM (pChEMBL 4.789999961853027)
Descriptors: MW 267.35, ALogP 2.39, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21
InChIKey: ABYATXRNYMANLA-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 401.45, ALogP 3.51, HBA 7, HBD 0, PSA 80.98, QED 0.29
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: MYAMOLNDSQDZQK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.55, ALogP 2.46, HBA 7, HBD 1, PSA 93.23, QED 0.72
Compound (SMILES): O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CCCO1
InChIKey: XEOGVQMTNQTIIN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.36, ALogP 3.52, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): COc1ccc(C2CC(c3ccccc3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1OC
InChIKey: QVPOSFBYDCCCMR-DTQAZKPQSA-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 470.53, ALogP 5.02, HBA 6, HBD 0, PSA 77.43, QED 0.28
Compound (SMILES): CCOc1cc(-c2cc(-c3ccccc3)nc(N)c2C#N)ccc1O
InChIKey: FHETWNQRNKXWAN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.38, ALogP 3.97, HBA 5, HBD 2, PSA 92.16, QED 0.75
Compound (SMILES): NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1ccco1
InChIKey: CHERUBJRJGWGFE-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 326.38, ALogP 3.28, HBA 4, HBD 2, PSA 85.33, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCCC(C)C3)C2=O)cc1
InChIKey: CMQZEGVZKDLBAA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.41, ALogP 2.23, HBA 5, HBD 0, PSA 66.92, QED 0.62
Compound (SMILES): COC(=O)CCC(=O)NC(=S)Nc1cc(Cl)ccc1Cl
InChIKey: BIMMHWHAXABIMG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.21, ALogP 2.76, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCC(=O)c3ccccc3)o2)c1
InChIKey: ONSBVIHKFMSCIH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.59, ALogP 4.52, HBA 7, HBD 0, PSA 93.37, QED 0.24
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3[N+](=O)[O-])C2=O)cc1
InChIKey: FXLKNNQWUAUHQO-GXDHUFHOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  31980 nM (pChEMBL 4.494999885559082)
Descriptors: MW 367.32, ALogP 2.27, HBA 6, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): Cc1ccc(Sc2ncccc2C(=O)NCc2cc([N+](=O)[O-])ccc2O)c(C)c1
InChIKey: ACTUUSGCSMQRFR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.47, ALogP 4.39, HBA 6, HBD 2, PSA 105.36, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cccc(F)c2)cc1Cl
InChIKey: LJXJEXVXPIYSDG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.7, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1OC
InChIKey: MGEMVQRCYQXRMP-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 5826 nM (pChEMBL 5.239999771118164)
Descriptors: MW 404.49, ALogP 4.91, HBA 5, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): O=C(CSc1ncnc2ccccc12)c1ccco1
InChIKey: WPTSZTJNUDLTHZ-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 270.31, ALogP 3.2, HBA 5, HBD 0, PSA 55.99, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)C(C/C=C(\C)Cl)C(C)=O
InChIKey: WDIXOPYDGDLPDY-CSKARUKUSA-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 295.77, ALogP 3.37, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1
InChIKey: IIDPTQCMUPVIJZ-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 450.52, ALogP 3.33, HBA 7, HBD 1, PSA 93.65, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccccn3)s2)cc1
InChIKey: YCBCPWLPLKVDMF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.47, ALogP 2.51, HBA 7, HBD 1, PSA 101.91, QED 0.7
Compound (SMILES): CC(C)CC(=O)NC(N=C(S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIKey: BVTNRBKKRGUAPD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.79, ALogP 4.79, HBA 3, HBD 3, PSA 66.38, QED 0.27
Compound (SMILES): c1ccc(CSc2ccc(-c3ccccn3)nn2)nc1
InChIKey: BMHGUWQJWGVXMD-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 280.36, ALogP 3.23, HBA 5, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: XBAVLFNTBAMUND-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 278.27, ALogP 2.76, HBA 6, HBD 1, PSA 76.45, QED 0.61
Compound (SMILES): CC12CC(c3ccccc3O1)N(C(=O)c1ccco1)C(=S)N2c1ccc(F)cc1
InChIKey: CMUQPQFUNNJOLD-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 408.45, ALogP 4.91, HBA 4, HBD 0, PSA 45.92, QED 0.56
Compound (SMILES): c1ccc(Nc2[nH]nnc2-c2ccccc2)cc1
InChIKey: ACLZPKMBZBHXJZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.28, ALogP 3.22, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): COc1ccc(Cn2c(/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: RKUCORTZMBHNKW-DTQAZKPQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.43, ALogP 5.26, HBA 3, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1-c1ccc(C)cc1
InChIKey: GROXOIPUBSRSOA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 431.54, ALogP 3.46, HBA 9, HBD 1, PSA 99, QED 0.45
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(CC2CC2)C1
InChIKey: JBPDRVHTSPXTOM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  841.3 nM (pChEMBL 6.074999809265137)
Descriptors: MW 319.45, ALogP 4.24, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C\C(=O)O)sc(C)c1-c1ccccc1
InChIKey: YZTLNHLIDQNAAU-KTKRTIGZSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 359.4, ALogP 3.48, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): c1ccc2c(-c3cn4ccccc4n3)c[nH]c2c1
InChIKey: QBAVNONQBNVPCU-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 233.27, ALogP 3.48, HBA 2, HBD 1, PSA 33.09, QED 0.54
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3cccnc3)C(=O)c3ccncc3)cc2c1
InChIKey: QXHSGGZMVMXBSQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 384.44, ALogP 3.88, HBA 5, HBD 1, PSA 79.21, QED 0.56
Compound (SMILES): C=CCNC(S)=NNC(=O)C(CCCC)CC(C)(C)O
InChIKey: YVZKIPMDBVBONX-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.46, ALogP 2.05, HBA 3, HBD 4, PSA 73.72, QED 0.17
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1
InChIKey: MTAFOYHDMDVLTP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.54, ALogP 2.97, HBA 7, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): CC(=O)c1ccc(-c2cccs2)s1
InChIKey: GKGAOTYPISAEEK-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 208.31, ALogP 3.68, HBA 3, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCc2ccccn2)cc(OC)c1
InChIKey: PZPWSNNGBSGPOB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.47, ALogP 2.99, HBA 8, HBD 3, PSA 144.72, QED 0.31
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)N2CCCC2)n1CCc1ccccc1
InChIKey: GQMMCMCXLREEDB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.56, ALogP 3.16, HBA 6, HBD 0, PSA 55.95, QED 0.54
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NNC(=S)Nc1ccccc1
InChIKey: DFAFLKGFRRZSKK-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.52, ALogP 3.41, HBA 5, HBD 3, PSA 66.05, QED 0.37
Compound (SMILES): O=C(NNc1nc2c(F)cccc2s1)c1ccccc1
InChIKey: FEDATZFQOYUNTB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.32, ALogP 3.19, HBA 4, HBD 2, PSA 54.02, QED 0.73