lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1
InChIKey: LAJNBPJSTYDHQO-RPPGKUMJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 493.93, ALogP 3.95, HBA 9, HBD 3, PSA 143.69, QED 0.25
Compound (SMILES): C/C(=N\NC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIKey: YUZAKZNLTPXJGT-WOJGMQOQSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 328.33, ALogP 2.3, HBA 6, HBD 1, PSA 106.72, QED 0.5
Compound (SMILES): Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1
InChIKey: LAJNBPJSTYDHQO-RPPGKUMJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.93, ALogP 3.95, HBA 9, HBD 3, PSA 143.69, QED 0.25
Compound (SMILES): Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1
InChIKey: LAJNBPJSTYDHQO-RPPGKUMJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 493.93, ALogP 3.95, HBA 9, HBD 3, PSA 143.69, QED 0.25
Compound (SMILES): Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1
InChIKey: LAJNBPJSTYDHQO-RPPGKUMJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.93, ALogP 3.95, HBA 9, HBD 3, PSA 143.69, QED 0.25
Compound (SMILES): Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1
InChIKey: LAJNBPJSTYDHQO-RPPGKUMJSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.93, ALogP 3.95, HBA 9, HBD 3, PSA 143.69, QED 0.25
Compound (SMILES): Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1
InChIKey: LAJNBPJSTYDHQO-RPPGKUMJSA-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 493.93, ALogP 3.95, HBA 9, HBD 3, PSA 143.69, QED 0.25
Compound (SMILES): Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1
InChIKey: LAJNBPJSTYDHQO-RPPGKUMJSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 493.93, ALogP 3.95, HBA 9, HBD 3, PSA 143.69, QED 0.25
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(N/N=C/c2ccccc2O)c([N+](=O)[O-])c1
InChIKey: CUGCGTYXPCRTLR-LPYMAVHISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 67330 nM (pChEMBL 4.170000076293945)
Descriptors: MW 390.4, ALogP 4.31, HBA 6, HBD 3, PSA 116.86, QED 0.33
Compound (SMILES): c1cc2occc2c(N2CCCC(c3nncn3C3CC3)C2)n1
InChIKey: CLDIOTJOYIPLJO-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 309.37, ALogP 3.14, HBA 6, HBD 0, PSA 59.98, QED 0.74
Compound (SMILES): Cc1cc(N2CCCC(c3nncn3C3CC3)C2)ncn1
InChIKey: NDHHYOFPNWGCQC-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 284.37, ALogP 2.1, HBA 6, HBD 0, PSA 59.73, QED 0.86
Compound (SMILES): Cc1ccnc(N2CCCC(c3nncn3C3CC3)C2)n1
InChIKey: WWDVAHKDGNBQFZ-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 284.37, ALogP 2.1, HBA 6, HBD 0, PSA 59.73, QED 0.86
Compound (SMILES): COc1ccc2nc(C3CC3)cc(C(=O)NCc3noc(C)n3)c2c1
InChIKey: JBBMXMJBKWOALV-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 21574.09 nM (pChEMBL 4.670000076293945)
Descriptors: MW 338.37, ALogP 2.74, HBA 6, HBD 1, PSA 90.14, QED 0.77
Compound (SMILES): Cn1nc2c(cc1=O)CN(CC1CCCCO1)CC2
InChIKey: NXXORVVQYCPLRT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 23717.54 nM (pChEMBL 4.619999885559082)
Descriptors: MW 263.34, ALogP 0.71, HBA 5, HBD 0, PSA 47.36, QED 0.79
Compound (SMILES): CCCn1nc2c(cc1=O)CN(CC1CCCCO1)CC2
InChIKey: LLUBYZUTQAHSHG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 33845.71 nM (pChEMBL 4.46999979019165)
Descriptors: MW 291.39, ALogP 1.58, HBA 5, HBD 0, PSA 47.36, QED 0.84
Compound (SMILES): CC(=O)N1CCN(c2ccccc2CNc2ccc3[nH]ncc3c2)CC1
InChIKey: AKNXOXYDAPQRML-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.44, ALogP 2.84, HBA 4, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): Cc1ccnc(NC(=O)c2c(C)oc(C)c2C)c1
InChIKey: AGZSSQMNYWWFAI-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 244.29, ALogP 3.16, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Cc1ccnc(NC(=O)c2cc(C)oc2C)c1
InChIKey: FHRWUPDGOYKOGT-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 230.27, ALogP 2.85, HBA 3, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): Cc1oc(C)c(C(=O)Nc2ccccn2)c1C
InChIKey: PABGARURBGLPPB-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 230.27, ALogP 2.85, HBA 3, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): O=S(=O)(CCCn1cncn1)Cc1ccc(F)cc1Cl
InChIKey: IAEUDVFHALMGKQ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 = 4134.44 nM (pChEMBL 5.380000114440918)
Descriptors: MW 317.77, ALogP 2.08, HBA 5, HBD 0, PSA 64.85, QED 0.82
Compound (SMILES): COc1ccc(-n2cc(CNC(=O)c3cc[nH]n3)nn2)cc1
InChIKey: GMYJCECKDKBFIZ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 298.31, ALogP 0.93, HBA 6, HBD 2, PSA 97.72, QED 0.73
Compound (SMILES): COc1ccc(-n2cc(CNC(=O)c3ccc[nH]3)nn2)cc1
InChIKey: GZSBZYOBVLLTTJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 33378.79 nM (pChEMBL 4.480000019073486)
Descriptors: MW 297.32, ALogP 1.53, HBA 5, HBD 2, PSA 84.83, QED 0.75
Compound (SMILES): COCCC1(C(=O)NCCc2nncn2C2CC2)CCC1
InChIKey: SHRIPSVGMOTUHV-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 292.38, ALogP 1.48, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): O=C(NCCc1nncn1C1CC1)C1(c2ccccc2)CCC1
InChIKey: PMOBYGBOKGJYHH-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 310.4, ALogP 2.39, HBA 4, HBD 1, PSA 59.81, QED 0.89
Compound (SMILES): CC(C)CC1(C(=O)NCCc2nncn2C2CC2)CCC1
InChIKey: YRGXZLLKFMKSCD-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 290.41, ALogP 2.49, HBA 4, HBD 1, PSA 59.81, QED 0.84
Compound (SMILES): O=C(NCCc1nncn1C1CC1)C1(Cc2ccccc2)CCC1
InChIKey: AUFYZIHSCNMXDD-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 324.43, ALogP 2.68, HBA 4, HBD 1, PSA 59.81, QED 0.85
Compound (SMILES): Cc1nnc2n1CC(CNCc1nc(-c3cccs3)no1)CC2
InChIKey: UIXPEAUZUCHWOU-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 330.42, ALogP 2.05, HBA 8, HBD 1, PSA 81.66, QED 0.77
Compound (SMILES): COCC(O)CNc1cncc(Br)c1
InChIKey: KDJMSONPQYSDGK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.12, ALogP 1.26, HBA 4, HBD 2, PSA 54.38, QED 0.84
Compound (SMILES): CCCC(O)CNc1cncc(Br)c1
InChIKey: SSTBRKBCBIDKMY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.15, ALogP 2.42, HBA 3, HBD 2, PSA 45.15, QED 0.85
Compound (SMILES): CC(C)C(C)NC(=O)Nc1cccn(C)c1=O
InChIKey: KXFDNMDNLIOZGU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 65368.95 nM (pChEMBL 4.179999828338623)
Descriptors: MW 237.3, ALogP 1.55, HBA 3, HBD 2, PSA 63.13, QED 0.84
Compound (SMILES): NC(=O)CN1CCC(NC(=O)COCCOc2ccccc2)CC1
InChIKey: DABLWJXDCXZEPC-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.4, ALogP 0.15, HBA 5, HBD 2, PSA 93.89, QED 0.63
Compound (SMILES): CC(C)NC1CCN(CCc2ccc3c(c2)CCO3)CC1
InChIKey: CINWOBZPQHPAHH-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 288.44, ALogP 2.63, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): CC(C)n1nnnc1-c1ccc(NC(=O)C(C)(C)C#N)cc1F
InChIKey: AEUZGJXXJJDBOO-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 316.34, ALogP 2.55, HBA 6, HBD 1, PSA 96.49, QED 0.93
Compound (SMILES): CCC(CO)Nc1nc(C(F)F)nc2ccccc12
InChIKey: IHWSTOFOWLXQLF-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 267.28, ALogP 2.75, HBA 4, HBD 2, PSA 58.04, QED 0.87
Compound (SMILES): O=C1CN(Cc2occc2C(=O)NCCc2ccc(F)cc2)CCN1
InChIKey: RKIJZOVWDHEYAX-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 345.37, ALogP 1.32, HBA 4, HBD 2, PSA 74.58, QED 0.83
Compound (SMILES): Cc1nnc(NCCc2coc(-c3ccc(F)cc3)n2)c(C#N)c1C
InChIKey: XJOGVROSFMUYES-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.36, ALogP 3.41, HBA 6, HBD 1, PSA 87.63, QED 0.77
Compound (SMILES): Cc1nnc(NCCc2coc(-c3ccccc3)n2)c(C#N)c1C
InChIKey: RVVCTZFBTSAGSD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 74698.65 nM (pChEMBL 4.130000114440918)
Descriptors: MW 319.37, ALogP 3.27, HBA 6, HBD 1, PSA 87.63, QED 0.78
Compound (SMILES): COc1ccc(-c2nc(CCNc3nnc(C)c(C)c3C#N)co2)cc1
InChIKey: FLHQTXAFXZJUCS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 58061.88 nM (pChEMBL 4.239999771118164)
Descriptors: MW 349.39, ALogP 3.28, HBA 7, HBD 1, PSA 96.86, QED 0.73
Compound (SMILES): CC(C)c1noc(C[S+]([O-])CC(=O)Nc2ccc(F)c(F)c2)n1
InChIKey: AMQXGJFYHUHCKC-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 343.36, ALogP 2.36, HBA 5, HBD 1, PSA 91.08, QED 0.81
Compound (SMILES): CC(C)(CNC(=O)C1(c2ccccc2)CCOCC1)C(=O)O
InChIKey: PPJAMIDNZVWGCH-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 305.37, ALogP 1.96, HBA 3, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): O=C(NCC(O)c1ccsc1)c1sccc1OC(F)F
InChIKey: DKMDXEMCMSIKQJ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 319.35, ALogP 2.87, HBA 5, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): Cc1ncc2c(n1)CN(CC1CCCCO1)CC2
InChIKey: XBMFEYKFWLAIJL-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 = 35927.94 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.34, ALogP 1.71, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): Clc1cc(CN2CCCN3CCCC3C2)c2ncccc2c1
InChIKey: FQPUPHUJTHIGQN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 26607.73 nM (pChEMBL 4.579999923706055)
Descriptors: MW 315.85, ALogP 3.56, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): CCc1ncc2c(n1)CN(CC1CCCCO1)CC2
InChIKey: IZCHXZDAEAUGLZ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.37, ALogP 1.97, HBA 4, HBD 0, PSA 38.25, QED 0.83
Compound (SMILES): Cc1noc(CNc2ccc(CC(=O)N3CCSCC3)cc2)n1
InChIKey: DMFVGYNRTMBWOA-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.43, ALogP 2.11, HBA 6, HBD 1, PSA 71.26, QED 0.9
Compound (SMILES): COc1c(Cl)cc(Cl)cc1CN1CCC(C(N)=O)C1
InChIKey: VCXJETOZXWIRSV-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 303.19, ALogP 2.31, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): O=C(CCNc1ccccc1)NC1CCN(C(=O)C2CCCCC2)CC1
InChIKey: NCJZFTGTOWIKKE-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 357.5, ALogP 3.18, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COc1ccccc1CC(C)CC(=O)NC(C)C
InChIKey: UWMMYMXTALBBAH-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 249.35, ALogP 2.79, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCCS(=O)(=O)NCC(O)c1c(Cl)cccc1Cl
InChIKey: BGSDWYWNHCHUEE-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 312.22, ALogP 2.36, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cn1cc(CNC2CCCOc3c2ccc2ccccc32)cn1
InChIKey: HORCHTPFIMRMHE-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 307.4, ALogP 3.58, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): CC(C)N(CC(C)(C)O)C(=O)NC1CC1
InChIKey: JKPZHRWSHPFART-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 214.31, ALogP 1.34, HBA 2, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): O=C(NCc1ccon1)c1c(F)cc(Br)cc1F
InChIKey: QPXMRURLFARXCR-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 317.09, ALogP 2.65, HBA 3, HBD 1, PSA 55.13, QED 0.95
Compound (SMILES): Cc1cccc(NC(=O)NC2CCC3(C2)OCCO3)c1Cl
InChIKey: MSGXMVVQAMETQN-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 310.78, ALogP 3.07, HBA 3, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): CCc1nc(NS(=O)(=O)c2cccc(F)c2C)no1
InChIKey: VNHOIVLADKJYGS-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 285.3, ALogP 1.88, HBA 5, HBD 1, PSA 85.09, QED 0.93
Compound (SMILES): CN1CCCC(CNC(=O)N(C)Cc2ccc(Cl)c(F)c2)C1
InChIKey: RSFVLQBFHQDSCS-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.83, ALogP 2.96, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): Cc1csc(CNc2cnc3c(c2)c(C)nn3C)n1
InChIKey: IDTYZEZKQRMHRD-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 7598.86 nM (pChEMBL 5.119999885559082)
Descriptors: MW 273.37, ALogP 2.65, HBA 6, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC(C(=O)N1CCCC1)S(=O)(=O)Cc1noc(C(C)(C)C)n1
InChIKey: ZMIWWMFURWZPLL-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 329.42, ALogP 1.29, HBA 6, HBD 0, PSA 93.37, QED 0.83
Compound (SMILES): COC(=O)C(C)CN(C)S(=O)(=O)c1c(Br)cc2[nH]c(=O)oc2c1Cl
InChIKey: ZISFLZRDOQMDKV-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 441.69, ALogP 1.97, HBA 6, HBD 1, PSA 109.68, QED 0.71
Compound (SMILES): CC(c1nc(-c2ccccc2)no1)N1CCc2c(ncn2C2CC2)C1
InChIKey: QRXXTCKLWPVQKN-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.41, ALogP 3.39, HBA 6, HBD 0, PSA 59.98, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NCc2cc(F)ccc2N2CCCN(C)CC2)o1
InChIKey: PDLMFHRBZNOPRQ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.42, ALogP 2.8, HBA 4, HBD 1, PSA 48.72, QED 0.93
Compound (SMILES): C1=C(CNC2CCc3ncnn3C2)COc2ccccc21
InChIKey: PTEABMIZHRFZLZ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 282.35, ALogP 1.66, HBA 5, HBD 1, PSA 51.97, QED 0.93
Compound (SMILES): Cc1nc(-c2cc(C(=O)O)co2)cs1
InChIKey: RIRGICPHIMIPQF-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 209.23, ALogP 2.41, HBA 4, HBD 1, PSA 63.33, QED 0.82
Compound (SMILES): O=C(NCCc1nncn1C1CC1)C1SCCc2ccccc21
InChIKey: JQPUWPRADZISOX-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 328.44, ALogP 2.3, HBA 5, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): O=C(NCCc1nncn1C1CC1)C1SCCc2sccc21
InChIKey: HMLFTMMFVPEERI-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 334.47, ALogP 2.36, HBA 6, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): COCCN(CCOC)C(=O)c1ccoc1C
InChIKey: BYGZVZPCSUWQIA-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 241.29, ALogP 1.32, HBA 4, HBD 0, PSA 51.91, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ncnc4nc(N)ccc34)CC2)o1
InChIKey: LEDZRMUNAWQSDQ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 1.47, HBA 7, HBD 1, PSA 101.38, QED 0.75
Compound (SMILES): O=C(CCNCc1cccc(O)c1)N1CCc2sccc2C1
InChIKey: PKSWPEHVZJZMRJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17703.49 nM (pChEMBL 4.75)
Descriptors: MW 316.43, ALogP 2.52, HBA 4, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): NC(=O)CC1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)CC1
InChIKey: YRYLMDZQMPEKCJ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 348.43, ALogP 1.15, HBA 5, HBD 1, PSA 98.29, QED 0.88
Compound (SMILES): NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)C1
InChIKey: HMVCWTDSDDSOIA-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 320.37, ALogP 0.37, HBA 5, HBD 1, PSA 98.29, QED 0.88
Compound (SMILES): CCCc1noc(C(C)N2CCN(CCn3ccccc3=O)CC2)n1
InChIKey: RXRIDEJUZYSKSO-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 345.45, ALogP 1.56, HBA 7, HBD 0, PSA 67.4, QED 0.76
Compound (SMILES): CC1(C)CCN1C(=O)c1cc(F)cc2[nH]cnc12
InChIKey: ZDMJZCYQRUCQQW-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 247.27, ALogP 2.33, HBA 2, HBD 1, PSA 48.99, QED 0.84
Compound (SMILES): COc1ccc2nc(C3CC3)cc(C(=O)NCc3noc(C)n3)c2c1
InChIKey: JBBMXMJBKWOALV-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 21394.31 nM (pChEMBL 4.670000076293945)
Descriptors: MW 338.37, ALogP 2.74, HBA 6, HBD 1, PSA 90.14, QED 0.77
Compound (SMILES): Cn1nc2c(cc1=O)CN(CC1CCCCO1)CC2
InChIKey: NXXORVVQYCPLRT-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.34, ALogP 0.71, HBA 5, HBD 0, PSA 47.36, QED 0.79
Compound (SMILES): CCCn1nc2c(cc1=O)CN(CC1CCCCO1)CC2
InChIKey: LLUBYZUTQAHSHG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 42309.9 nM (pChEMBL 4.369999885559082)
Descriptors: MW 291.39, ALogP 1.58, HBA 5, HBD 0, PSA 47.36, QED 0.84
Compound (SMILES): CC(=O)N1CCN(c2ccccc2CNc2ccc3[nH]ncc3c2)CC1
InChIKey: AKNXOXYDAPQRML-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 76696.28 nM (pChEMBL 4.119999885559082)
Descriptors: MW 349.44, ALogP 2.84, HBA 4, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): O=S(=O)(CCCn1cncn1)Cc1ccc(F)cc1Cl
InChIKey: IAEUDVFHALMGKQ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 10511.51 nM (pChEMBL 4.980000019073486)
Descriptors: MW 317.77, ALogP 2.08, HBA 5, HBD 0, PSA 64.85, QED 0.82
Compound (SMILES): COc1ccc(-n2cc(CNC(=O)c3ccc[nH]3)nn2)cc1
InChIKey: GZSBZYOBVLLTTJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 45801.06 nM (pChEMBL 4.340000152587891)
Descriptors: MW 297.32, ALogP 1.53, HBA 5, HBD 2, PSA 84.83, QED 0.75
Compound (SMILES): CC(C)C(C)NC(=O)Nc1cccn(C)c1=O
InChIKey: KXFDNMDNLIOZGU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 53394.66 nM (pChEMBL 4.269999980926514)
Descriptors: MW 237.3, ALogP 1.55, HBA 3, HBD 2, PSA 63.13, QED 0.84
Compound (SMILES): CC(C)NC1CCN(CCc2ccc3c(c2)CCO3)CC1
InChIKey: CINWOBZPQHPAHH-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.44, ALogP 2.63, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): Cc1nnc(NCCc2coc(-c3ccc(F)cc3)n2)c(C#N)c1C
InChIKey: XJOGVROSFMUYES-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 55880.21 nM (pChEMBL 4.25)
Descriptors: MW 337.36, ALogP 3.41, HBA 6, HBD 1, PSA 87.63, QED 0.77
Compound (SMILES): Cc1nnc(NCCc2coc(-c3ccccc3)n2)c(C#N)c1C
InChIKey: RVVCTZFBTSAGSD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 55656.74 nM (pChEMBL 4.25)
Descriptors: MW 319.37, ALogP 3.27, HBA 6, HBD 1, PSA 87.63, QED 0.78
Compound (SMILES): COc1ccc(-c2nc(CCNc3nnc(C)c(C)c3C#N)co2)cc1
InChIKey: FLHQTXAFXZJUCS-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 349.39, ALogP 3.28, HBA 7, HBD 1, PSA 96.86, QED 0.73
Compound (SMILES): Clc1cc(CN2CCCN3CCCC3C2)c2ncccc2c1
InChIKey: FQPUPHUJTHIGQN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 21875.36 nM (pChEMBL 4.659999847412109)
Descriptors: MW 315.85, ALogP 3.56, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): Cc1csc(CNc2cnc3c(c2)c(C)nn3C)n1
InChIKey: IDTYZEZKQRMHRD-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 15160.57 nM (pChEMBL 4.820000171661377)
Descriptors: MW 273.37, ALogP 2.65, HBA 6, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): O=C(CCNCc1cccc(O)c1)N1CCc2sccc2C1
InChIKey: PKSWPEHVZJZMRJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22955.2 nM (pChEMBL 4.639999866485596)
Descriptors: MW 316.43, ALogP 2.52, HBA 4, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): Cn1nc2c(cc1=O)CN(CC1CCCCO1)CC2
InChIKey: NXXORVVQYCPLRT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 24971.68 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.34, ALogP 0.71, HBA 5, HBD 0, PSA 47.36, QED 0.79
Compound (SMILES): O=S(=O)(CCCn1cncn1)Cc1ccc(F)cc1Cl
InChIKey: IAEUDVFHALMGKQ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 = 4676.8 nM (pChEMBL 5.329999923706055)
Descriptors: MW 317.77, ALogP 2.08, HBA 5, HBD 0, PSA 64.85, QED 0.82
Compound (SMILES): COc1ccc(-n2cc(CNC(=O)c3ccc[nH]3)nn2)cc1
InChIKey: GZSBZYOBVLLTTJ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 297.32, ALogP 1.53, HBA 5, HBD 2, PSA 84.83, QED 0.75
Compound (SMILES): CCc1ncc2c(n1)CN(CC1CCCCO1)CC2
InChIKey: IZCHXZDAEAUGLZ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 261.37, ALogP 1.97, HBA 4, HBD 0, PSA 38.25, QED 0.83
Compound (SMILES): O=S(=O)(CCCn1cncn1)Cc1ccc(F)cc1Cl
InChIKey: IAEUDVFHALMGKQ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17571.19 nM (pChEMBL 4.75)
Descriptors: MW 317.77, ALogP 2.08, HBA 5, HBD 0, PSA 64.85, QED 0.82
Compound (SMILES): COc1ccc(-c2nc(CCNc3nnc(C)c(C)c3C#N)co2)cc1
InChIKey: FLHQTXAFXZJUCS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 60694.81 nM (pChEMBL 4.21999979019165)
Descriptors: MW 349.39, ALogP 3.28, HBA 7, HBD 1, PSA 96.86, QED 0.73
Compound (SMILES): CCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCC(=O)Nc1ccccc1C
InChIKey: DJSXDQTZZPBYRN-LSHDLFTRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 449.31, ALogP 3.18, HBA 5, HBD 3, PSA 115.04, QED 0.42
Compound (SMILES): Oc1ccccc1/C=N/Nc1cccc2cccnc12
InChIKey: BWRBMJPTFNQZAH-WOJGMQOQSA-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 263.3, ALogP 3.39, HBA 4, HBD 2, PSA 57.51, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccncc2)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: QBELRFYGXAOFEE-OGLMXYFKSA-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 447.51, ALogP 3.32, HBA 6, HBD 1, PSA 70.06, QED 0.44
Compound (SMILES): COc1cc(/C=N\NC(=O)CNC(=O)C2COc3ccccc3O2)ccc1O
InChIKey: FQRQDJQYGXTXMK-NKVSQWTQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.38, ALogP 0.81, HBA 7, HBD 3, PSA 118.48, QED 0.5
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1
InChIKey: KGUUPKMAYNZCLS-ZBJSNUHESA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.5, ALogP 4.76, HBA 5, HBD 1, PSA 62.13, QED 0.76
Compound (SMILES): COc1cc(/C=N/N=C(N)N)ccc1OCc1ccccc1Cl
InChIKey: XYSDIGROKUHACN-AWQFTUOYSA-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 332.79, ALogP 2.53, HBA 4, HBD 2, PSA 95.22, QED 0.48
Compound (SMILES): CC(=O)/C(=N/Nc1cccc(C)c1)N1CCOCC1.Cl
InChIKey: MWLGOFRUOHCLRR-ULQCMBKMSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 261.32, ALogP 1.64, HBA 4, HBD 1, PSA 53.93, QED 0.51
Compound (SMILES): CC12CN3CCN(CC(C3)/C1=N\N=C1/C3CN4CCN(C3)CC1(C)C4)C2
InChIKey: ZPCYKMPPUQLILF-KSTNYAOJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.52, ALogP 0.32, HBA 6, HBD 0, PSA 37.68, QED 0.63
Compound (SMILES): O=C1c2ccccc2NC(c2ccco2)N1/N=C/c1ccco1
InChIKey: DHYOXIWFGKAZBE-WOJGMQOQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.31, ALogP 3.47, HBA 5, HBD 1, PSA 70.98, QED 0.75
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CC1S/C(=N\c2cccc(C)c2C)N(/N=C(\C)c2ccc(C)cc2)C1=O
InChIKey: VXSHRYKMKSXTFJ-AXTCSGPZSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 559.65, ALogP 5.91, HBA 8, HBD 1, PSA 126.5, QED 0.21
Compound (SMILES): C/C(=N/NC(=O)CCC(=O)Nc1cccc(Cl)c1)c1ccc(C)cc1
InChIKey: UMAUXZKEVNHXJA-HMAPJEAMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.84, ALogP 3.91, HBA 3, HBD 2, PSA 70.56, QED 0.61
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1ccccn1
InChIKey: UFZAMKZXLBAXPF-MHWRWJLKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.39, ALogP 2.89, HBA 6, HBD 1, PSA 55.96, QED 0.7
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1/C=N/NC(=O)CNc1cccc(C(F)(F)F)c1
InChIKey: XVQFTOKHPOMWKE-GESPGMLMSA-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 518.75, ALogP 5.78, HBA 5, HBD 2, PSA 71.31, QED 0.31
Compound (SMILES): O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIKey: CNJRFIOJCZHPDP-BKUYFWCQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.82, ALogP 4.43, HBA 6, HBD 0, PSA 85.04, QED 0.33
Compound (SMILES): Cc1cnn(-c2cc(N/N=C/c3ccccc3)ncn2)c1
InChIKey: GCIARAFQKCKUDT-GIJQJNRQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.32, ALogP 2.42, HBA 6, HBD 1, PSA 67.99, QED 0.59
Compound (SMILES): CCCN(CCC)CCNc1c(NC2CCN(C(=O)OCC)CC2)c(=O)c1=O
InChIKey: SBBYGPARXQSZIO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 16150 nM (pChEMBL 4.789999961853027)
Descriptors: MW 394.52, ALogP 1.85, HBA 7, HBD 2, PSA 90.98, QED 0.55
Compound (SMILES): CC1CC(Nc2cccc(O)c2)=CC(=O)O1
InChIKey: UAGORTCGMFAAHB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 219.24, ALogP 2.02, HBA 4, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): CCCc1nn(-c2nc3ccccc3s2)c(O)c1/C=N/CCCOC
InChIKey: CDTAOPUUAJAWKY-XDHOZWIPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.47, ALogP 3.6, HBA 7, HBD 1, PSA 72.53, QED 0.49
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C/c2ccccc2C(=O)O)c1
InChIKey: TYSIYZIFYWPUGQ-VCHYOVAHSA-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 312.33, ALogP 2.22, HBA 4, HBD 2, PSA 87.99, QED 0.63
Compound (SMILES): COc1ccc(/N=C2\SCC(c3ccccc3)=NN2C)cc1
InChIKey: XWGIUMRRHYNYGI-ZCXUNETKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.41, ALogP 3.77, HBA 4, HBD 0, PSA 37.19, QED 0.87