lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S1(=O)c2ccccc2-c2c(N3CCN4CCC3CC4)ccc(F)c21
InChIKey: WITLOMKPGROHOE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha4beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccc(I)cc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: FVYGPOGSXRAZEB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha4beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.34, ALogP 3.39, HBA 4, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): c1c2c(cc3c1OCO3)C1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): c1c2c(cc3c1OCO3)C1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): c1c2c(cc3c1OCO3)C1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): CCn1cc(-c2cc(-c3cc(CN(C)C)cs3)nc(N)c2C#N)c(C)n1
InChIKey: PWRYPXJEFXDTOE-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 = 24737.37 nM (pChEMBL 4.610000133514404)
Descriptors: MW 366.49, ALogP 3.52, HBA 7, HBD 1, PSA 83.76, QED 0.75
Compound (SMILES): CN(C)[C@@H]1C[C@@H](CO)N(C(=O)Nc2ccc(SC(F)(F)F)cc2)C1
InChIKey: MEDQXZCFIQJAAR-NEPJUHHUSA-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 363.4, ALogP 2.83, HBA 4, HBD 2, PSA 55.81, QED 0.81
Compound (SMILES): O=C1CCC2(CCN(Cc3cscn3)CC2)CN1CC1CCCO1
InChIKey: NUXRLEJNBYVCGB-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 349.5, ALogP 2.53, HBA 5, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): Cn1ccnc1-c1cn(CCCc2csc(N)n2)nn1
InChIKey: HEJTXWFECIJXTH-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 289.37, ALogP 1.35, HBA 8, HBD 1, PSA 87.44, QED 0.77
Compound (SMILES): CCc1cc(N2CCN3CCCCC3C2)n2nccc2n1
InChIKey: GNMJPRQHZGGWDA-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 285.39, ALogP 1.97, HBA 5, HBD 0, PSA 36.67, QED 0.85
Compound (SMILES): O=C(c1cc(-c2ccco2)nc2c(Cl)cccc12)N1C[C@H]2CNC[C@H]2C1
InChIKey: GILXTKZRHLTMTA-BETUJISGSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 48117.16 nM (pChEMBL 4.320000171661377)
Descriptors: MW 367.84, ALogP 3.44, HBA 4, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): COc1cccn(CC(=O)N(C)CCC2CCOCC2)c1=O
InChIKey: WKIXZZOGXHOUDG-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 308.38, ALogP 1.13, HBA 5, HBD 0, PSA 60.77, QED 0.79
Compound (SMILES): O=C(O)c1cc(-c2ccncc2F)cc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: AVZRIWSIZCKPDQ-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 378.43, ALogP 3.15, HBA 4, HBD 1, PSA 87.57, QED 0.88
Compound (SMILES): CCC(=O)N1CCc2[nH]cnc2C12CCN(CC1CCOC1)CC2
InChIKey: AQKLVJVKKGJWBY-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 332.45, ALogP 1.53, HBA 4, HBD 1, PSA 61.46, QED 0.91
Compound (SMILES): CCN1CCC(N2CCN(c3cc(-c4nc(C)no4)ccn3)CC2)CC1
InChIKey: TXPFLMXVJDNGJF-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 356.47, ALogP 2.05, HBA 7, HBD 0, PSA 61.53, QED 0.83
Compound (SMILES): c1ccc(Oc2ccc(OC34CCCN(CC3)C4)cc2)cc1
InChIKey: NXALTMVPMHHBFI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 39377.72 nM (pChEMBL 4.409999847412109)
Descriptors: MW 295.38, ALogP 4.1, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cc1nc(N(C)CCCc2nccn2C)c2nc(C)oc2n1
InChIKey: VKVMQKCPABPMLH-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 300.37, ALogP 2.04, HBA 7, HBD 0, PSA 72.87, QED 0.72
Compound (SMILES): CCc1cc(N2CCC(F)(F)CC2)n2nc(C)c(C)c2n1
InChIKey: ZTGUTMLFDBGTTP-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 294.35, ALogP 3.14, HBA 4, HBD 0, PSA 33.43, QED 0.85
Compound (SMILES): CC(C)c1nc(CN2CCc3onc(-c4cccc(F)c4)c3C2)no1
InChIKey: SYGFCYNDZZQEBV-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 342.37, ALogP 3.55, HBA 6, HBD 0, PSA 68.19, QED 0.72
Compound (SMILES): CCn1ncc2c1NC(=O)CC2c1cnc(-c2ccccn2)nc1
InChIKey: JECMJBNVMCFHQM-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 320.36, ALogP 2.23, HBA 6, HBD 1, PSA 85.59, QED 0.8
Compound (SMILES): COc1ccc(-n2c(CCC(=O)O)nc3ccccc32)cc1CO
InChIKey: VTCXGPDHDURTHW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 68558.87 nM (pChEMBL 4.159999847412109)
Descriptors: MW 326.35, ALogP 2.54, HBA 5, HBD 2, PSA 84.58, QED 0.73
Compound (SMILES): COc1cccn(CC(=O)N(C)CCCOc2c(C)cccc2C)c1=O
InChIKey: YGJZSDMWPSLFGG-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 358.44, ALogP 2.4, HBA 5, HBD 0, PSA 60.77, QED 0.68
Compound (SMILES): Cc1nc(CC(=O)NCc2csc(N3CCCC3)n2)cs1
InChIKey: PGPIFWKEBFXYFW-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 322.46, ALogP 2.37, HBA 6, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CCC[C@@H]1CN(Cc2nnc(-c3cccc(F)c3)o2)C[C@H]1NC(C)=O
InChIKey: VMUYDDHUFBKBEF-GDBMZVCRSA-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 346.41, ALogP 2.61, HBA 5, HBD 1, PSA 71.26, QED 0.87
Compound (SMILES): CCn1ncnc1C(C)NC(=O)CC1CCN(C(C)C)CC1
InChIKey: ZHKHBFDVHYXWNO-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 307.44, ALogP 1.99, HBA 5, HBD 1, PSA 63.05, QED 0.87
Compound (SMILES): COc1c(F)ccc(C(=O)N2CC[C@H](CO)[C@@H](O)C2)c1F
InChIKey: APNGCGXIYPNLPM-KCJUWKMLSA-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 301.29, ALogP 0.79, HBA 4, HBD 2, PSA 70, QED 0.87
Compound (SMILES): O=c1[nH]c2cc3c(cc2cc1CN1CCCC1c1ccccn1)OCO3
InChIKey: IGVBBKGTVKHIEN-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 349.39, ALogP 2.99, HBA 5, HBD 1, PSA 67.45, QED 0.79
Compound (SMILES): CCC[C@H]1CN(S(C)(=O)=O)C[C@@H]1NC(=O)c1ccc(COC)cc1
InChIKey: XMQXZSVKDDEDST-HOTGVXAUSA-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 354.47, ALogP 1.62, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Nc1ccncc1-n1cc(CCO)cn1
InChIKey: GAQOJHZXFWUXRW-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 204.23, ALogP 0.38, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(NCc1nc(NC2CCCC2)c2cc(Cl)ccc2n1)c1ccoc1
InChIKey: XRCZXWYJTGCDCZ-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 370.84, ALogP 4.16, HBA 5, HBD 2, PSA 80.05, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccoc2)cc(S(=O)(=O)N2CCSCC2)c1
InChIKey: YPNQUQFYKQKQDS-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 353.42, ALogP 2.38, HBA 5, HBD 1, PSA 87.82, QED 0.91
Compound (SMILES): COc1ccc(CN2CCC3(CCCN(C)C3=O)C2)c(OC)c1C
InChIKey: GDABSIFHLHBDOS-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 332.44, ALogP 2.46, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): COc1cccc(C(=O)N2CCc3c(nc(N)[nH]c3=O)C2)c1C
InChIKey: DYHWVYPPJAWMLO-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 314.35, ALogP 0.87, HBA 5, HBD 2, PSA 101.31, QED 0.86
Compound (SMILES): Cc1cc(C2CCC2)nc(N2CCC3(CC2)OCCCC3O)n1
InChIKey: LSNVBRMFOHUYPA-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 317.43, ALogP 2.56, HBA 5, HBD 1, PSA 58.48, QED 0.91
Compound (SMILES): Cc1cccnc1[C@H](C)Nc1nc(-c2cccnc2)nc2c1CNC2
InChIKey: ALEJOGGIGJTVJW-ZDUSSCGKSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 36389.15 nM (pChEMBL 4.440000057220459)
Descriptors: MW 332.41, ALogP 3.02, HBA 6, HBD 2, PSA 75.62, QED 0.76
Compound (SMILES): CCc1ncc(C(=O)N2CC[C@@H]3CC[C@H](C2)N3C)cn1
InChIKey: FDHACSDZQWWDHD-QWHCGFSZSA-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 274.37, ALogP 1.35, HBA 4, HBD 0, PSA 49.33, QED 0.82
Compound (SMILES): NC(=O)c1csc(N2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)n1
InChIKey: BXRBCKFGOMUXLB-GHMZBOCLSA-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 340.45, ALogP -0.26, HBA 7, HBD 3, PSA 102.92, QED 0.68
Compound (SMILES): CN1CC(c2ccccc2)CC12CCN(C(=O)c1cccnc1)CC2
InChIKey: NIQCCLZNAAWIBI-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 335.45, ALogP 3.18, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CNc1cc(-c2ccccc2CN)c2cc[nH]c2n1
InChIKey: BQWCOMLGMMPVRF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 10610.1 nM (pChEMBL 4.96999979019165)
Descriptors: MW 252.32, ALogP 2.73, HBA 3, HBD 3, PSA 66.73, QED 0.67
Compound (SMILES): Cc1n[nH]c(SCC(=O)N2C[C@H]3CC[C@@H]2CN(c2ncccn2)C3)n1
InChIKey: AOWYKPBCQIPWOC-QWHCGFSZSA-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 359.46, ALogP 1.12, HBA 7, HBD 1, PSA 90.9, QED 0.82
Compound (SMILES): NC(=O)c1ccc(CN2C(=O)C3(CCNCC3)Nc3ccccc32)cc1
InChIKey: VAEPZVFGRRTNEL-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 350.42, ALogP 1.87, HBA 4, HBD 3, PSA 87.46, QED 0.79
Compound (SMILES): NC(=O)CCNC(=O)C1(N2CCCCC2)Cc2ccccc2C1
InChIKey: NPBUVNSJLSACQN-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 315.42, ALogP 1, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): Cc1cc(C)c2c(NCC3(O)CCCCC3)ncnc2n1
InChIKey: ZKAOSABFJOVACK-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 286.38, ALogP 2.75, HBA 5, HBD 2, PSA 70.93, QED 0.91
Compound (SMILES): COc1cccc(-c2noc(-c3ccc(NCC(C)C)nc3)n2)c1OC
InChIKey: LHFDZJNLJHTDIN-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 = 15707.72 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.41, ALogP 3.88, HBA 7, HBD 1, PSA 82.3, QED 0.69
Compound (SMILES): Cc1cccc2c1nc(COCC(=O)O)n2-c1cnc(N)cn1
InChIKey: HSJUNVFEELEFCR-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 313.32, ALogP 1.31, HBA 7, HBD 2, PSA 116.15, QED 0.73
Compound (SMILES): FC(F)(F)CCc1ccnc(NCc2csc(N3CCOCC3)n2)n1
InChIKey: HOGYTTZZGIHYSP-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 373.4, ALogP 2.88, HBA 7, HBD 1, PSA 63.17, QED 0.84
Compound (SMILES): COCC1CCN(C(=O)c2cc(-c3ccco3)nc3c(Cl)cccc23)C1
InChIKey: BWVLVALMEIMSMB-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 = 34635.91 nM (pChEMBL 4.460000038146973)
Descriptors: MW 370.84, ALogP 4.26, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): CCC[C@@H]1CN(Cc2c[nH]nc2-c2ccc(OC)cc2)C[C@H]1NC(C)=O
InChIKey: AZMOXAFDVVTYKC-VQIMIIECSA-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 356.47, ALogP 2.82, HBA 4, HBD 2, PSA 70.25, QED 0.8
Compound (SMILES): c1cncc(NCCNC2CCSC2)c1
InChIKey: PALZLRKGFMTXJS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 31892.14 nM (pChEMBL 4.5)
Descriptors: MW 223.34, ALogP 1.59, HBA 4, HBD 2, PSA 36.95, QED 0.74
Compound (SMILES): CN1CC2(CCCN(Cc3nnc(-c4ccco4)o3)CC2)OC1=O
InChIKey: AYQIOHDWRLNDKO-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 332.36, ALogP 2.14, HBA 7, HBD 0, PSA 84.84, QED 0.85
Compound (SMILES): CCc1ncc(C(=O)NCC2CCN(Cc3ccncc3)CC2)cn1
InChIKey: SXSNMMHZMYEZLT-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 339.44, ALogP 2.08, HBA 5, HBD 1, PSA 71.01, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(-c3nc(CN4CCN(C)CC4)no3)[nH]n2)s1
InChIKey: IOOVRNNDDUBIPB-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 344.44, ALogP 2.24, HBA 7, HBD 1, PSA 74.08, QED 0.78
Compound (SMILES): CCn1cc(-c2cc(-c3cc(CN(C)C)cs3)nc(N)c2C#N)c(C)n1
InChIKey: PWRYPXJEFXDTOE-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 = 10968.91 nM (pChEMBL 4.960000038146973)
Descriptors: MW 366.49, ALogP 3.52, HBA 7, HBD 1, PSA 83.76, QED 0.75
Compound (SMILES): O=C(c1cc(-c2ccco2)nc2c(Cl)cccc12)N1C[C@H]2CNC[C@H]2C1
InChIKey: GILXTKZRHLTMTA-BETUJISGSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 51834.45 nM (pChEMBL 4.289999961853027)
Descriptors: MW 367.84, ALogP 3.44, HBA 4, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): c1ccc(Oc2ccc(OC34CCCN(CC3)C4)cc2)cc1
InChIKey: NXALTMVPMHHBFI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 40612.51 nM (pChEMBL 4.389999866485596)
Descriptors: MW 295.38, ALogP 4.1, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1ccc(-n2c(CCC(=O)O)nc3ccccc32)cc1CO
InChIKey: VTCXGPDHDURTHW-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 326.35, ALogP 2.54, HBA 5, HBD 2, PSA 84.58, QED 0.73
Compound (SMILES): O=c1[nH]c2cc3c(cc2cc1CN1CCCC1c1ccccn1)OCO3
InChIKey: IGVBBKGTVKHIEN-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 = 70279.59 nM (pChEMBL 4.150000095367432)
Descriptors: MW 349.39, ALogP 2.99, HBA 5, HBD 1, PSA 67.45, QED 0.79
Compound (SMILES): Cc1cccnc1[C@H](C)Nc1nc(-c2cccnc2)nc2c1CNC2
InChIKey: ALEJOGGIGJTVJW-ZDUSSCGKSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22419.29 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.41, ALogP 3.02, HBA 6, HBD 2, PSA 75.62, QED 0.76
Compound (SMILES): CNc1cc(-c2ccccc2CN)c2cc[nH]c2n1
InChIKey: BQWCOMLGMMPVRF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 10062.34 nM (pChEMBL 5)
Descriptors: MW 252.32, ALogP 2.73, HBA 3, HBD 3, PSA 66.73, QED 0.67
Compound (SMILES): COc1cccc(-c2noc(-c3ccc(NCC(C)C)nc3)n2)c1OC
InChIKey: LHFDZJNLJHTDIN-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 = 26782.07 nM (pChEMBL 4.570000171661377)
Descriptors: MW 354.41, ALogP 3.88, HBA 7, HBD 1, PSA 82.3, QED 0.69
Compound (SMILES): COCC1CCN(C(=O)c2cc(-c3ccco3)nc3c(Cl)cccc23)C1
InChIKey: BWVLVALMEIMSMB-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 370.84, ALogP 4.26, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): c1cncc(NCCNC2CCSC2)c1
InChIKey: PALZLRKGFMTXJS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22964.93 nM (pChEMBL 4.639999866485596)
Descriptors: MW 223.34, ALogP 1.59, HBA 4, HBD 2, PSA 36.95, QED 0.74
Compound (SMILES): CN1CC2(CCCN(Cc3nnc(-c4ccco4)o3)CC2)OC1=O
InChIKey: AYQIOHDWRLNDKO-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 > 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 332.36, ALogP 2.14, HBA 7, HBD 0, PSA 84.84, QED 0.85
Compound (SMILES): COc1ccc(-n2c(CCC(=O)O)nc3ccccc32)cc1CO
InChIKey: VTCXGPDHDURTHW-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 326.35, ALogP 2.54, HBA 5, HBD 2, PSA 84.58, QED 0.73
Compound (SMILES): CNc1cc(-c2ccccc2CN)c2cc[nH]c2n1
InChIKey: BQWCOMLGMMPVRF-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 252.32, ALogP 2.73, HBA 3, HBD 3, PSA 66.73, QED 0.67
Compound (SMILES): CNc1cc(-c2ccccc2CN)c2cc[nH]c2n1
InChIKey: BQWCOMLGMMPVRF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 22559.89 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.32, ALogP 2.73, HBA 3, HBD 3, PSA 66.73, QED 0.67
Compound (SMILES): COc1ccc(-n2c(CCC(=O)O)nc3ccccc32)cc1CO
InChIKey: VTCXGPDHDURTHW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 43979.07 nM (pChEMBL 4.360000133514404)
Descriptors: MW 326.35, ALogP 2.54, HBA 5, HBD 2, PSA 84.58, QED 0.73
Compound (SMILES): CNc1cc(-c2ccccc2CN)c2cc[nH]c2n1
InChIKey: BQWCOMLGMMPVRF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 37811.77 nM (pChEMBL 4.420000076293945)
Descriptors: MW 252.32, ALogP 2.73, HBA 3, HBD 3, PSA 66.73, QED 0.67
Compound (SMILES): Cc1c(-c2ccc(OCCCC(F)(F)F)nc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: NYAKGTZHXXIUBN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.37, ALogP 4.96, HBA 4, HBD 1, PSA 64.35, QED 0.44
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: SUKKOSYULACECC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 440.42, ALogP 4.25, HBA 4, HBD 1, PSA 64.23, QED 0.49
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1CC(N)=O
InChIKey: IIFQAUUEEKYHEP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 439.44, ALogP 3.65, HBA 4, HBD 1, PSA 70.02, QED 0.5
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1CC(=O)N(C)C
InChIKey: WCPMWRSWMDASJG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 467.49, ALogP 4.26, HBA 4, HBD 0, PSA 47.24, QED 0.43
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1CC(=O)N1CCCC1
InChIKey: ORNGMCOHJPKCTI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 493.53, ALogP 4.79, HBA 4, HBD 0, PSA 47.24, QED 0.39
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1CC(=O)ONS(C)(=O)=O
InChIKey: HTYAPKFZNZWULL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 533.53, ALogP 3.18, HBA 7, HBD 1, PSA 99.4, QED 0.35
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1[C@H](C)C(=O)O
InChIKey: QFADWEXPUOZLAK-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 454.45, ALogP 4.81, HBA 4, HBD 1, PSA 64.23, QED 0.45
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1[C@@H](C)C(=O)O
InChIKey: QFADWEXPUOZLAK-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 454.45, ALogP 4.81, HBA 4, HBD 1, PSA 64.23, QED 0.45
Compound (SMILES): Cc1c(-c2cn(CCCC(F)(F)F)c(=O)c3c2CCCC3)c2cc(F)ccc2n1CC(=O)O
InChIKey: QCILYOVGFWASEN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 464.46, ALogP 5.22, HBA 4, HBD 1, PSA 64.23, QED 0.51
Compound (SMILES): Cc1c(-c2cn(Cc3ccccc3)c(=O)c3c2CCCC3)c2cc(F)ccc2n1CC(=O)O
InChIKey: JHKMILBDPJFFPJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 444.51, ALogP 4.93, HBA 4, HBD 1, PSA 64.23, QED 0.47
Compound (SMILES): Cc1c(-c2ccc(=O)n(C(C)C)c2)c2ccccc2n1CC(=O)O
InChIKey: HSGHXTILSHXOOG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 324.38, ALogP 3.44, HBA 4, HBD 1, PSA 64.23, QED 0.8
Compound (SMILES): Cc1c(-c2ccc(=O)n(CC(F)(F)F)c2)c2cc(Cl)ccc2n1CC(=O)O
InChIKey: YIIJLXGEQMZOJV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 398.77, ALogP 4.08, HBA 4, HBD 1, PSA 64.23, QED 0.72
Compound (SMILES): Cc1c(-c2ccc(=O)n(CC(F)(F)F)c2)c2ccccc2n1CC(=O)O
InChIKey: CKPVZBZMSLQQFI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 364.32, ALogP 3.43, HBA 4, HBD 1, PSA 64.23, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(=O)n(CC(F)(F)F)c1)c(C)n2CC(=O)O
InChIKey: OPWJLOYQFXBISL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 378.35, ALogP 3.73, HBA 4, HBD 1, PSA 64.23, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc(=O)n(CC(F)(F)F)c1)c(C)n2CC(=O)O
InChIKey: CYZWSJHTRLXGDD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.35, ALogP 3.43, HBA 5, HBD 1, PSA 73.46, QED 0.72
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccccc3)c2)c2cc(Cl)ccc2n1CC(=O)O
InChIKey: RRFRPZYDEVRXJE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.87, ALogP 4.56, HBA 4, HBD 1, PSA 64.23, QED 0.53
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccccc3)c2)c2ccccc2n1CC(=O)O
InChIKey: DHXXOIFBEVMKQX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 372.42, ALogP 3.91, HBA 4, HBD 1, PSA 64.23, QED 0.58
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3c(F)cccc3F)c2)c2cc(Cl)ccc2n1CC(=O)O
InChIKey: VHYPTJKQKJZQBF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.85, ALogP 4.84, HBA 4, HBD 1, PSA 64.23, QED 0.48
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3c(F)cccc3F)c2)c2ccccc2n1CC(=O)O
InChIKey: IBDBLBVWQNJKOE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.4, ALogP 4.19, HBA 4, HBD 1, PSA 64.23, QED 0.54
Compound (SMILES): Cc1c(-c2ccc(=O)n(CCCC(F)(F)F)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: UOSUWSUUIPKDMO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.37, ALogP 4.34, HBA 4, HBD 1, PSA 64.23, QED 0.62
Compound (SMILES): Cc1c(-c2cn(C(C)C)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIKey: IJTCACUKYBFEGJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at TXA2 receptor (unknown origin) by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.43, ALogP 4.74, HBA 4, HBD 1, PSA 64.23, QED 0.55
Compound (SMILES): Cc1c(-c2cn(CC(F)(F)F)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIKey: QNFGFPZWSZVISA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 in human peripheral blood assessed as inhibition of PGD2-induced eosinophil shape change at room temperature by flow cytometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.37, ALogP 4.72, HBA 4, HBD 1, PSA 64.23, QED 0.48
Compound (SMILES): Cc1c(-c2cn(CCCC(F)(F)F)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIKey: WOYGCWAERKHXJP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 in human peripheral blood assessed as inhibition of PGD2-induced eosinophil shape change at room temperature by flow cytometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.43, ALogP 5.5, HBA 4, HBD 1, PSA 64.23, QED 0.39
Compound (SMILES): Cc1c(-c2cn(CC(C)(C)C)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIKey: PQDMDOPPJQYUJM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 in human peripheral blood assessed as inhibition of PGD2-induced eosinophil shape change at room temperature by flow cytometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.48, ALogP 5.2, HBA 4, HBD 1, PSA 64.23, QED 0.49
Compound (SMILES): Cc1c(-c2cn(Cc3ccccc3)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIKey: XBYHHAUQAFSCDG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 440.47, ALogP 5.2, HBA 4, HBD 1, PSA 64.23, QED 0.41
Compound (SMILES): Cc1c(-c2cn(C(C)C)c(=O)c3c2CCCC3)c2cc(F)ccc2n1CC(=O)O
InChIKey: PJZWXMYBIRCOKM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 396.46, ALogP 4.46, HBA 4, HBD 1, PSA 64.23, QED 0.71
Compound (SMILES): Cc1c(-c2cn(CC(F)(F)F)c(=O)c3c2CCCC3)c2cc(F)ccc2n1CC(=O)O
InChIKey: MVHNHPNYTVNDAL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.41, ALogP 4.44, HBA 4, HBD 1, PSA 64.23, QED 0.62
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: HUTFUUOKWMTRRX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.43, ALogP 4.11, HBA 4, HBD 1, PSA 64.23, QED 0.51
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3c(F)cccc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: CRVCRSDHYHVWKE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.41, ALogP 3.65, HBA 5, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3c(F)cccc3F)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: JNLJKUHZPFBVIV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.42, ALogP 4.25, HBA 4, HBD 1, PSA 64.23, QED 0.49
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3cc(F)ccc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: ZNSNYSXLIPEDOF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.41, ALogP 3.65, HBA 5, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3cc(F)ccc3F)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: USXVMJPUEUYRRS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.42, ALogP 4.25, HBA 4, HBD 1, PSA 64.23, QED 0.49
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: OQVLBETVTMILML-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.42, ALogP 4.25, HBA 4, HBD 1, PSA 64.23, QED 0.49
Compound (SMILES): Cc1c(Cc2ccc(=O)n(CC(F)(F)F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: SOEPJZSEXXFQMU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 397.33, ALogP 2.88, HBA 5, HBD 1, PSA 77.12, QED 0.67
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)cn2)c1
InChIKey: WFUUDJRFXVGQJI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 419.87, ALogP 3.95, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc([S+](C)[O-])cc2)c1
InChIKey: JHIZRRMRTGHHKD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 462.98, ALogP 4.15, HBA 4, HBD 1, PSA 89.54, QED 0.56
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c1
InChIKey: BCMWIEZDPHZBDC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 478.98, ALogP 3.82, HBA 5, HBD 1, PSA 100.62, QED 0.58
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1
InChIKey: DBRNUXKHLDJKNE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 425.9, ALogP 4.29, HBA 4, HBD 1, PSA 90.27, QED 0.66
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cn2)c1
InChIKey: UXZORRDBJIYASK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.89, ALogP 3.68, HBA 5, HBD 1, PSA 103.16, QED 0.67
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1
InChIKey: CTMJELTWQHZSTM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 421.48, ALogP 3.64, HBA 5, HBD 1, PSA 99.5, QED 0.65
Compound (SMILES): CC(=O)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)cc1
InChIKey: SLSQMTRGXAOYNQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 442.92, ALogP 4.62, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): CC(=O)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cn3)c2)cc1
InChIKey: PEENFSVUWSVVQV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 443.91, ALogP 4.02, HBA 5, HBD 1, PSA 96.44, QED 0.58
Compound (SMILES): CC(=O)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1
InChIKey: DHFJRLKZNDZRNH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 433.49, ALogP 3.84, HBA 5, HBD 1, PSA 107.34, QED 0.59
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C(C)=O)cc3)c2)cc1
InChIKey: KCCIOJPZQZAQCV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 450.52, ALogP 4.17, HBA 5, HBD 1, PSA 100.62, QED 0.54
Compound (SMILES): CN(c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1
InChIKey: QTQATTXAHSSCCI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 469.54, ALogP 3.04, HBA 6, HBD 1, PSA 124.41, QED 0.59
Compound (SMILES): CN(c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: QPHAGQITSGFARZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.98, ALogP 3.82, HBA 5, HBD 1, PSA 100.62, QED 0.58
Compound (SMILES): CN(c1ccc(Cl)cn1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1
InChIKey: BKZPHFXHSSYDKF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 426.89, ALogP 3.68, HBA 5, HBD 1, PSA 103.16, QED 0.67
Compound (SMILES): CC(O)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1
InChIKey: ZKPYGGZIJZCXMI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 435.51, ALogP 3.69, HBA 5, HBD 2, PSA 110.5, QED 0.61
Compound (SMILES): CN(C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(Br)cc2)c1)c1ccc(Cl)cc1F
InChIKey: ONGJWJGKALUTRT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 511.8, ALogP 5.34, HBA 3, HBD 0, PSA 57.69, QED 0.46