lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Sc1nnc(-c2[nH]nc3c2CCC3)n1/N=C/C=C/c1ccco1
InChIKey: QNHXZESVEAJTLD-JJJMAJKISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.38, ALogP 2.59, HBA 7, HBD 2, PSA 84.89, QED 0.57
Compound (SMILES): CC/C(=N\NC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: VBRDKBXMPZEZLC-OBGWFSINSA-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 331.21, ALogP 3.99, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc3c(C)cccc23)cc1
InChIKey: IIXNYNKYJQIFJG-UDWIEESQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.38, ALogP 4.31, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2ccccc2O)n(N)c1=O
InChIKey: RQRJIIURDVCNNU-LZYBPNLTSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.34, ALogP 0.8, HBA 8, HBD 3, PSA 118.42, QED 0.44
Compound (SMILES): Oc1c(/C=N/CCCn2ccnc2)c(-c2ccccc2)nn1-c1nc2ccccc2s1
InChIKey: DKTQZVGUFYQSGA-BUVRLJJBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.52, ALogP 4.56, HBA 8, HBD 1, PSA 81.12, QED 0.3
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccs2)c1-c1ccc2c(c1)OCO2
InChIKey: QCEUWUFPPKTRAO-FBCYGCLPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.4, ALogP 1.45, HBA 12, HBD 2, PSA 155.57, QED 0.36
Compound (SMILES): O=C(N/N=C\c1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccccn1
InChIKey: VBPRHBYOVQXVFI-UNOMPAQXSA-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 339.36, ALogP 2.35, HBA 6, HBD 1, PSA 100.73, QED 0.51
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(=O)c1ccc(Br)cc1
InChIKey: LVYAUTPNHGSDSM-LDTXJDIMSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.22, ALogP 4.27, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): CC(C)NC(=S)N/N=C/c1cccs1
InChIKey: KNGCOKJKNHXYOW-UXBLZVDNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 227.36, ALogP 1.95, HBA 3, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): Cc1ccc(N/C(=C\C(=O)C(=O)OC(C)C)c2ccccc2)cc1
InChIKey: UWEKUCDZSKHIFZ-AQTBWJFISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.39, ALogP 3.97, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): O=C(NC(C(=O)N/N=C/c1c2ccccc2cc2ccccc12)c1nnc(O)c2ccccc12)c1ccccc1
InChIKey: ZIQBQGBREZMXSA-HNSNBQBZSA-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 525.57, ALogP 5.26, HBA 6, HBD 3, PSA 116.57, QED 0.16
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/C=C/c1ccccc1
InChIKey: VFTPMGANFMNFBN-HJETYCPDSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.8, ALogP 2.89, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): CN(C)/N=C/c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: YRVKZWRIZUGYDA-GZTJUZNOSA-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 313.31, ALogP 2.71, HBA 6, HBD 0, PSA 85.04, QED 0.28
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccnc3ccccc23)cc1
InChIKey: DXWGKCVPDCCDQP-YBFXNURJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.31, ALogP 3.38, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: KWAMLKJCMIPJPG-UFFVCSGVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.24, ALogP 4.63, HBA 5, HBD 2, PSA 79.51, QED 0.49
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)n1
InChIKey: SYSAZLHZMHELJL-YDZHTSKRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 392.85, ALogP 4.06, HBA 4, HBD 2, PSA 83.45, QED 0.51
Compound (SMILES): O=C(N/N=C1\CCc2ccccc21)c1ccncc1
InChIKey: MZUWVZXEXPMKCO-SAPNQHFASA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 251.29, ALogP 2.16, HBA 3, HBD 1, PSA 54.35, QED 0.83
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccco2)c1OC
InChIKey: RUZJFZFQINWJJO-LPYMAVHISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.4, ALogP 3.31, HBA 6, HBD 2, PSA 102.16, QED 0.47
Compound (SMILES): CCOc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: UPPXPXRNVLKMMB-WOJGMQOQSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6208 nM (pChEMBL 5.210000038146973)
Descriptors: MW 390.42, ALogP 2.92, HBA 7, HBD 2, PSA 122.93, QED 0.39
Compound (SMILES): C(=N/N1CCOCC1)\c1nc(-c2ccccc2)n2ccccc12
InChIKey: WZTHLFSSDQYQEH-XMHGGMMESA-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 306.37, ALogP 2.67, HBA 5, HBD 0, PSA 42.13, QED 0.7
Compound (SMILES): O=C(CSCC(=O)Nc1ccccc1)N/N=C/c1c(O)ccc2ccccc12
InChIKey: SDYUMPAATOFHQA-WSDLNYQXSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3335 nM (pChEMBL 5.480000019073486)
Descriptors: MW 393.47, ALogP 3.37, HBA 5, HBD 3, PSA 90.79, QED 0.42
Compound (SMILES): N#C/C(=C\c1cccnc1)c1ccc(Br)cc1
InChIKey: PJHYWQHGIKTOMR-MDWZMJQESA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.14, ALogP 3.91, HBA 2, HBD 0, PSA 36.68, QED 0.78
Compound (SMILES): COc1cccc(/C=N/NC(=O)NC2CCCCC2)c1O
InChIKey: DRIIZIRKUZBYRM-MHWRWJLKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.35, ALogP 2.37, HBA 4, HBD 3, PSA 82.95, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1
InChIKey: ZSURAMXESAHSGZ-LQKURTRISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 505.56, ALogP 4.09, HBA 8, HBD 2, PSA 135.78, QED 0.26
Compound (SMILES): CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIKey: DFSKEUWXHOBICD-MZJWZYIUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.5, ALogP 2.99, HBA 8, HBD 2, PSA 120.31, QED 0.33
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: ILFFIBAPSBQSEU-CIAFOILYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 433.94, ALogP 4.27, HBA 5, HBD 2, PSA 87.63, QED 0.45
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C\c2cccc(O)c2)cc1
InChIKey: USFGFRXBDMXESZ-ZDLGFXPLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.33, ALogP 2.26, HBA 4, HBD 3, PSA 73.72, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N/N=C/c3ccc(OC(F)F)cc3)cc2)cc1
InChIKey: GQBOURKCBYHDCS-JFLMPSFJSA-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 487.53, ALogP 4.18, HBA 5, HBD 1, PSA 88.07, QED 0.36
Compound (SMILES): Brc1ccc(/C=N/Nc2ccccc2)cc1
InChIKey: IAKOZUYHSAFZOA-XNTDXEJSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.15, ALogP 3.9, HBA 2, HBD 1, PSA 24.39, QED 0.67
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)ccc1O
InChIKey: XYCVAWKGIWSWEB-CAOOACKPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.3, ALogP 1.89, HBA 6, HBD 2, PSA 89.38, QED 0.66
Compound (SMILES): CC(C)CN1C(=O)/C(=N\c2cccnc2)c2ccccc21
InChIKey: RUESADIMKKATPO-MNDPQUGUSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.34, ALogP 3.21, HBA 3, HBD 0, PSA 45.56, QED 0.87
Compound (SMILES): COc1ccc(/N=c2\cc(-c3ccc(OC)cc3)oc3ccccc23)cc1
InChIKey: WPOZDTNLQLMWQF-DARPEHSRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.41, ALogP 5.35, HBA 4, HBD 0, PSA 43.96, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1
InChIKey: VJUNLCDAPXNXGM-XDHOZWIPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.46, ALogP 3.12, HBA 4, HBD 2, PSA 52.8, QED 0.46
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\c1ccccc1O
InChIKey: NCRIOAPDIOOBCI-DTQAZKPQSA-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 298.25, ALogP 2.98, HBA 6, HBD 2, PSA 109.1, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: GUEJNENARRDKCZ-MHWRWJLKSA-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 331.4, ALogP 3.4, HBA 7, HBD 1, PSA 86.21, QED 0.4
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C1\SCC(=O)N1Cc1ccccc1
InChIKey: LLVFYHJLZLSSHO-VZCXRCSSSA-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 369.45, ALogP 2.54, HBA 5, HBD 1, PSA 71, QED 0.79
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2/N=C/c2ccc(OC)c(OC)c2)cc1O
InChIKey: AYUKIKAPRBKJSM-ZVHZXABRSA-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 403.44, ALogP 4.48, HBA 7, HBD 1, PSA 77.58, QED 0.48
Compound (SMILES): Cc1ccc(CN2CCN(/N=C\C(Br)=C\c3ccccc3)CC2)cc1
InChIKey: DVVNCGSTTLCXHD-DCUOGXPFSA-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 398.35, ALogP 4.53, HBA 3, HBD 0, PSA 18.84, QED 0.69
Compound (SMILES): COc1cc(/C=N\NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)ccc1O
InChIKey: VLVJRMQOJUZPMV-YSMPRRRNSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  54590 nM (pChEMBL 4.263000011444092)
Descriptors: MW 417.47, ALogP 2.8, HBA 5, HBD 3, PSA 100.02, QED 0.39
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1cccs1
InChIKey: WIIICVDDUPCHDQ-OQLLNIDSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.39, ALogP 4.19, HBA 5, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1
InChIKey: YRKHMMSNNIQPFI-YDZHTSKRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.81, ALogP 4.7, HBA 5, HBD 2, PSA 87.99, QED 0.27
Compound (SMILES): CCOc1cc(/C=N/n2nnnc2N)ccc1OCc1c(C)no[n+]1[O-]
InChIKey: JOZWLNKQKNEWMW-FRKPEAEDSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.33, ALogP 0.05, HBA 11, HBD 1, PSA 153.41, QED 0.45
Compound (SMILES): C/N=C/c1sc2ccccc2c1O
InChIKey: VSUGCSCYLWLWDC-IZZDOVSWSA-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 191.25, ALogP 2.66, HBA 3, HBD 1, PSA 32.59, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/n2c(S)nnc2-c2ccccc2)c1
InChIKey: DEGJTLKSRJXTQL-CXUHLZMHSA-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 341.35, ALogP 2.73, HBA 8, HBD 2, PSA 106.44, QED 0.33
Compound (SMILES): O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccs3)c2ncn1-c1ccccc1
InChIKey: XTFQKINDGNDQDR-DHRITJCHSA-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 422.47, ALogP 4.23, HBA 8, HBD 0, PSA 77.96, QED 0.4
Compound (SMILES): CC(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccsc1
InChIKey: MXJCRXHWVVXHPF-LZYBPNLTSA-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 308.79, ALogP 3.32, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC3(C)OCCCO3)o2)cc1
InChIKey: NHSRIEYOJMTMAL-FYJGNVAPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.4, ALogP 2.73, HBA 7, HBD 1, PSA 99.36, QED 0.47
Compound (SMILES): CC(C)c1ccc(/C=N/N2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: RGHNYAKLUZWMPZ-CLNHMMGSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 230.35, ALogP 3.63, HBA 2, HBD 0, PSA 15.6, QED 0.72
Compound (SMILES): CNc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1cccs1
InChIKey: XXDSUNHJBMHGEY-VOTSOKGWSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 303.34, ALogP 3.51, HBA 6, HBD 2, PSA 84.27, QED 0.37
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc(OC)cc2)n1C
InChIKey: PXLGESSPAINLFC-PTGBLXJZSA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.49, ALogP 3.57, HBA 9, HBD 1, PSA 90.63, QED 0.22
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N/N=C/c1cccc(O)c1
InChIKey: RYKVDNHVCLLNNF-LICLKQGHSA-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 288.73, ALogP 2.74, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccccc1Cl)c1cc(O)ccc1O
InChIKey: JRPYLHYQIOUTAV-YBFXNURJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.85, ALogP 3.52, HBA 5, HBD 3, PSA 81.92, QED 0.42
Compound (SMILES): COc1ccc(-c2cn(/N=C/c3ccc(Cl)cc3Cl)c(N)n2)cc1
InChIKey: OFIJFKZYMLLLBH-ZVBGSRNCSA-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 361.23, ALogP 4.33, HBA 5, HBD 1, PSA 65.43, QED 0.7
Compound (SMILES): Cc1cccc(/C=N/Nc2ccc3ccccc3n2)c1
InChIKey: OZMDDVPOMNKRFK-LDADJPATSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.33, ALogP 3.99, HBA 3, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Oc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: KPLUVIWNJYXFQT-WOJGMQOQSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.69
Compound (SMILES): CC(=O)Nc1sc(N/N=C/c2ccc(O)cc2)nc1-c1ccc(C)cc1
InChIKey: HYMGLVAWFCAYOC-RGVLZGJSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2843.93 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.45, ALogP 4.23, HBA 6, HBD 3, PSA 86.61, QED 0.47
Compound (SMILES): Cc1cccc(N/C=C/C(=O)c2cccs2)c1C
InChIKey: XEZVLMLBZQVCKJ-CMDGGOBGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.36, ALogP 4.17, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1nc2ccccc2nc1N/N=C/c1ccc(O)cc1O
InChIKey: OYIDIMLRONJMSI-RQZCQDPDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.31, ALogP 2.8, HBA 6, HBD 3, PSA 90.63, QED 0.51
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccccc1
InChIKey: FLKMCUZITYTFMU-MMWWNLEXSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.42, ALogP 3.79, HBA 6, HBD 1, PSA 52.3, QED 0.57
Compound (SMILES): C/C(=N\OC(=O)NC(C)C)c1sc(-c2ccccc2)nc1C
InChIKey: UFNAEUOXECFKRF-XDHOZWIPSA-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 317.41, ALogP 3.98, HBA 5, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(c2ccccn2)CC1
InChIKey: UWNDIGLAPWDHKC-XQNSMLJCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.46, ALogP 3.04, HBA 6, HBD 0, PSA 49.55, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccccn2)[nH]n1
InChIKey: OZAXXYQPKSCBEZ-NTUHNPAUSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.24, ALogP 0.88, HBA 4, HBD 2, PSA 83.03, QED 0.6
Compound (SMILES): O=C(O)C(Cc1ccccc1)/N=C/c1c(O)oc2ccccc2c1=O
InChIKey: UPHIHOKCUIKCAJ-RGVLZGJSSA-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 337.33, ALogP 2.61, HBA 5, HBD 2, PSA 100.1, QED 0.7
Compound (SMILES): CC/C(=N\NC(=O)CSCc1ccccc1Cl)c1ccc2c(c1)OCCO2
InChIKey: KRWZKQOPASDONY-OQKWZONESA-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 404.92, ALogP 4.27, HBA 5, HBD 1, PSA 59.92, QED 0.55
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(/N=C/[C@H]4C(C)C=C(C)CC4C)c(=O)[nH]c3c2c1
InChIKey: VJKINILCVSZAGY-HWQYGAMVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.45, ALogP 3.25, HBA 5, HBD 2, PSA 92.24, QED 0.54
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccncc2)cc1CN1CCCc2ccccc21
InChIKey: HFTPUZCTXKTJLH-WGOQTCKBSA-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 400.48, ALogP 3.81, HBA 5, HBD 1, PSA 66.82, QED 0.5
Compound (SMILES): CC(/C=C(\O)c1ccncc1)=N\c1ccccc1O
InChIKey: UONIRHZLGOAOSO-JBOZTJCHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 3.48, HBA 4, HBD 2, PSA 65.71, QED 0.65
Compound (SMILES): Cc1cc(/C=N/NC(=O)C(=O)N2CCCC2)c(C)n1-c1cccc(Br)c1
InChIKey: AYSVCZGTBPMPMA-CIAFOILYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 417.31, ALogP 2.93, HBA 4, HBD 1, PSA 66.7, QED 0.47
Compound (SMILES): O=C(N/N=C/c1cccn1-c1ccc(O)cc1)c1cccc2ccccc12
InChIKey: BDPPOSZAEFWKFA-HZHRSRAPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 355.4, ALogP 4.1, HBA 4, HBD 2, PSA 66.62, QED 0.43
Compound (SMILES): COc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1OC
InChIKey: ORLONGCAALHLRI-KEBDBYFISA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.88, ALogP 4.02, HBA 7, HBD 0, PSA 53.57, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)c2cc3ccccc3o/c2=N\O)c1
InChIKey: GMWDWLOXZLBAKZ-ZPHPHTNESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.31, ALogP 2.98, HBA 5, HBD 2, PSA 84.06, QED 0.58
Compound (SMILES): N/C(=N\N=C\c1ccc(Br)o1)c1nonc1N
InChIKey: UBXBYJOZMIDJMT-KGVSQERTSA-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 299.09, ALogP 0.75, HBA 7, HBD 2, PSA 128.82, QED 0.49
Compound (SMILES): C=CCNC(=S)N/N=C1\CCS(=O)(=O)c2ccccc21
InChIKey: KPYDBASVKCOTRB-RVDMUPIBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.42, ALogP 1.22, HBA 4, HBD 2, PSA 70.56, QED 0.5
Compound (SMILES): Sc1nc(-c2ccccc2)cn1/N=C/c1cccnc1
InChIKey: CBNVOALXDDPCQD-LICLKQGHSA-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 280.36, ALogP 3.12, HBA 5, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): C(=C/c1ccccc1)\C=N\N1CCN(c2ccccn2)CC1
InChIKey: DYJPBWZMZVMRSW-XCHVBMRISA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.39, ALogP 2.9, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): O=S1(=O)N=C(N/N=C/c2ccccn2)c2ccccc21
InChIKey: FNDKLFKQYSBGON-OQLLNIDSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.32, ALogP 1.15, HBA 5, HBD 1, PSA 83.78, QED 0.66
Compound (SMILES): Cc1ccc2occ(/C=N/c3nc[nH]n3)c(=O)c2c1
InChIKey: CFEBRXLFSUUEDE-LHHJGKSTSA-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 254.25, ALogP 1.97, HBA 5, HBD 1, PSA 84.14, QED 0.71
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)c(Br)o2)[nH]n1
InChIKey: YLPQJKXIRFJQKJ-YIXHJXPBSA-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 376.01, ALogP 2.6, HBA 4, HBD 2, PSA 83.28, QED 0.64
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: FZDVRBREMLZSLX-WSDLNYQXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.83, ALogP 3.4, HBA 7, HBD 1, PSA 98.2, QED 0.39
Compound (SMILES): CC/C(=N/O)c1cnnc(SC)n1
InChIKey: RCYVEPRKIIBJKZ-WZUFQYTHSA-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 198.25, ALogP 1.18, HBA 6, HBD 1, PSA 71.26, QED 0.34
Compound (SMILES): CN(/N=C/C=C/c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1
InChIKey: GNXGOBYWEKNAMW-FYGXEABWSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.32, ALogP 1.21, HBA 5, HBD 1, PSA 70.46, QED 0.68
Compound (SMILES): Nc1nnnn1/N=C/c1ccccc1C(F)(F)F
InChIKey: CVCZMJLTDUIGIY-LHHJGKSTSA-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 256.19, ALogP 1.16, HBA 6, HBD 1, PSA 81.98, QED 0.82
Compound (SMILES): C=CCNC(=S)N1CCN(CC/N=C/c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2O)CC1
InChIKey: ZSUGOYKTRQKJQW-PXLXIMEGSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.56, ALogP 1.89, HBA 8, HBD 2, PSA 112.06, QED 0.2
Compound (SMILES): COc1cc(/C=N/NC(=O)NC2CCCCC2)ccc1O
InChIKey: BTJABZUUOBHKSX-MHWRWJLKSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  7160 nM (pChEMBL 5.144999980926514)
Descriptors: MW 291.35, ALogP 2.37, HBA 4, HBD 3, PSA 82.95, QED 0.59
Compound (SMILES): Cn1cnnc1SCc1ccc(C(=O)N/N=C(\CCC(=O)O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: FBXPZBGZKLBITA-SZXQPVLSSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 479.61, ALogP 4.4, HBA 7, HBD 2, PSA 109.47, QED 0.27
Compound (SMILES): N#Cc1c2c(c(=S)n(-c3ccccc3)c1N)CCCC2
InChIKey: JUPIDLYUQINAID-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.38, ALogP 3.54, HBA 4, HBD 1, PSA 54.74, QED 0.81
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)ccc1O
InChIKey: NYVRNIAUWFMNQE-RQZCQDPDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.35, ALogP 2.16, HBA 5, HBD 3, PSA 99.6, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(/C=N/n2cnnc2)o1
InChIKey: SQTBQJAJVUXULL-FRKPEAEDSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.25, ALogP 2.33, HBA 7, HBD 0, PSA 99.35, QED 0.42
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc(C(F)(F)F)c1
InChIKey: MXDHUQOHVGOBBW-SRZZPIQSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.33, ALogP 2.9, HBA 5, HBD 1, PSA 67.07, QED 0.67
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C1CC1
InChIKey: FYVWTHHBLWDOOL-WUXMJOGZSA-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 = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.23, ALogP 1.16, HBA 5, HBD 2, PSA 104.83, QED 0.47
Compound (SMILES): COc1ccc(/C=N/c2oc(-c3ccccc3)cc2C#N)cc1OC
InChIKey: HPBHQNVIOBKNIR-LPYMAVHISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.36, ALogP 4.59, HBA 5, HBD 0, PSA 67.75, QED 0.64
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1F)c1cccc(NC(=O)c2ccc(C)cc2)c1
InChIKey: ZESNQOSTCJJHHR-WGOQTCKBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.43, ALogP 4.54, HBA 3, HBD 2, PSA 70.56, QED 0.5
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1ccc[nH]1
InChIKey: LCMKFBAIDDSIRM-RGVLZGJSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.34, ALogP 2.73, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): NC(=O)N/N=C\c1cc(Br)ccc1O
InChIKey: CIJGWMHMBHKRBR-WCIBSUBMSA-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 258.07, ALogP 1.16, HBA 3, HBD 3, PSA 87.71, QED 0.55
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1
InChIKey: KILPYBIZHVJPTD-MHWRWJLKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 273.37, ALogP 1.69, HBA 4, HBD 2, PSA 54.24, QED 0.51