lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-OSAQELSMSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: WONBUILDJNKYCB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of nicotine-induced [86Rb+] efflux preincubated for 10 mins before nicotine exposure by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 1.34, HBA 4, HBD 2, PSA 54.38, QED 0.6
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)cc1OC
InChIKey: GBMDCLKOZOHTBK-VGOFRKELSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 2.5, HBA 4, HBD 1, PSA 74.87, QED 0.73
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccc6c(c5)OCO6)C4)CC(=O)N23)cc1OC
InChIKey: PVXXLHQEWFIPAV-QEBBAMHSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.67, ALogP 3.87, HBA 7, HBD 1, PSA 96.57, QED 0.36
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5nccn5C)C4)CC(=O)N23)cc1OC
InChIKey: NBXLYPVPGFKRFS-YMLOERMTSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 554.65, ALogP 2.88, HBA 7, HBD 1, PSA 95.93, QED 0.39
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(CCNC(=O)OC(C)(C)C)C4)CC(=O)N23)cc1OC
InChIKey: PJDAELFJPWFTQG-WIISGGPLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 603.72, ALogP 3.47, HBA 7, HBD 2, PSA 116.44, QED 0.42
Compound (SMILES): Nc1nnc(-c2cccc(Cl)c2)c(-c2ccccc2)n1
InChIKey: KRDHDDNWMDQZBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 282.73, ALogP 3.44, HBA 4, HBD 1, PSA 64.69, QED 0.78
Compound (SMILES): Nc1nnc(-c2cc(Cl)cc(Cl)c2)c(-c2ccccc2)n1
InChIKey: HMAOALRIGFSFDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 317.18, ALogP 4.09, HBA 4, HBD 1, PSA 64.69, QED 0.77
Compound (SMILES): Cc1cc(C)cc(-c2nnc(N)nc2-c2ccccc2)c1
InChIKey: UDTRKUCMSDMFIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 276.34, ALogP 3.4, HBA 4, HBD 1, PSA 64.69, QED 0.78
Compound (SMILES): Nc1nnc(-c2ccc(O)c(Cl)c2)c(-c2ccccc2)n1
InChIKey: ZHUZHTHIEMXLRA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 298.73, ALogP 3.15, HBA 5, HBD 2, PSA 84.92, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C)c1O
InChIKey: DSCUJHKNOYFIAC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 292.34, ALogP 3.11, HBA 5, HBD 2, PSA 84.92, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C)n1
InChIKey: SORFNYWLKDSNNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 277.33, ALogP 2.8, HBA 5, HBD 1, PSA 77.58, QED 0.78
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(C)n1
InChIKey: NEYZTILMBRSITP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 295.32, ALogP 2.94, HBA 5, HBD 1, PSA 77.58, QED 0.79
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2cc(F)cc(F)c2)cc(C)n1
InChIKey: ZEBNSCYTUBSYES-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 313.31, ALogP 3.08, HBA 5, HBD 1, PSA 77.58, QED 0.79
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2cccc(F)c2)cc(C)n1
InChIKey: LYVNVEJCGRVTLE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 295.32, ALogP 2.94, HBA 5, HBD 1, PSA 77.58, QED 0.79
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: NDFNRBWLVZWETQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 331.3, ALogP 3.51, HBA 5, HBD 1, PSA 77.58, QED 0.78
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: GIFJFWNMMFGQLP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 349.29, ALogP 3.65, HBA 5, HBD 1, PSA 77.58, QED 0.71
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1cccc(CN)c1
InChIKey: AQUJPYIMLLARBA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 838.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 348.52, ALogP 4.13, HBA 3, HBD 2, PSA 52.04, QED 0.63
Compound (SMILES): CC(=O)NCc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: KQXAFPLLZDPRMT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 829.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 390.55, ALogP 4.31, HBA 3, HBD 2, PSA 55.12, QED 0.56
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1cccc(C(=O)O)c1
InChIKey: XTZAVZGYUCCXJK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 990.6 nM (pChEMBL 6)
Descriptors: MW 363.48, ALogP 4.37, HBA 3, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): NC(=O)c1cccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXTXYIAMAXYDPQ-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 329.9 nM (pChEMBL 6.480000019073486)
Descriptors: MW 406.51, ALogP 3.22, HBA 4, HBD 3, PSA 106.41, QED 0.5
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1cccc(C(N)=O)c1
InChIKey: ZEAMYFNKGIBVEF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 419.7 nM (pChEMBL 6.380000114440918)
Descriptors: MW 362.5, ALogP 3.77, HBA 3, HBD 2, PSA 69.11, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: WRQUIXFAFPZCFQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 887.8 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.53, ALogP 4.03, HBA 3, HBD 2, PSA 55.12, QED 0.61
Compound (SMILES): CN(C)C(=O)c1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: DBXKNLONIACQRU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 6055.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 390.55, ALogP 4.37, HBA 3, HBD 1, PSA 46.33, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: PURIDABLPFRTDZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 2089.6 nM (pChEMBL 5.679999828338623)
Descriptors: MW 397.57, ALogP 4.07, HBA 4, HBD 1, PSA 60.16, QED 0.61
Compound (SMILES): N#Cc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: LFVHQSBGAGMENX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 432.4 nM (pChEMBL 6.360000133514404)
Descriptors: MW 344.48, ALogP 4.54, HBA 3, HBD 1, PSA 49.81, QED 0.67
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1ccc(CO)cc1
InChIKey: ATSHHVDHSHSISM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 311.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 349.5, ALogP 4.16, HBA 3, HBD 2, PSA 46.25, QED 0.63
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1ccc(CN)cc1
InChIKey: DBSSHTOXOMYCNJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 2942.4 nM (pChEMBL 5.53000020980835)
Descriptors: MW 348.52, ALogP 4.13, HBA 3, HBD 2, PSA 52.04, QED 0.63
Compound (SMILES): CC(=O)NCc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: WNPNMZJTXZHSHL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 1721.3 nM (pChEMBL 5.760000228881836)
Descriptors: MW 390.55, ALogP 4.31, HBA 3, HBD 2, PSA 55.12, QED 0.56
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1ccc(C(N)=O)cc1
InChIKey: HODAQEQRNZGGAY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 3228.6 nM (pChEMBL 5.489999771118164)
Descriptors: MW 362.5, ALogP 3.77, HBA 3, HBD 2, PSA 69.11, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: YUDAKSMPFFLMBA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 2030.8 nM (pChEMBL 5.690000057220459)
Descriptors: MW 376.53, ALogP 4.03, HBA 3, HBD 2, PSA 55.12, QED 0.61
Compound (SMILES): CN(C)C(=O)c1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: WTPCFSOZKZHGAF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 1526.7 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.55, ALogP 4.37, HBA 3, HBD 1, PSA 46.33, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: SHAMGINNMCXAKS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 1212.1 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.57, ALogP 4.07, HBA 4, HBD 1, PSA 60.16, QED 0.61
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)c4ccc(N)cc4)nc4ccccc4n3c2=O)cc1
InChIKey: FBYKFERGBCFEJR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene transcription by measuring intracellular cAMP level after 5 hrs
Measurement: Kd = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.44, ALogP 2.88, HBA 8, HBD 2, PSA 116.54, QED 0.43
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCCCCCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)nc4ccccc4n3c2=O)cc1
InChIKey: FYPHWXAAZKHIFO-DYTRJAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene transcription by measuring intracellular cAMP level after 5 hrs
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1079.05
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)nc4ccccc4n3c2=O)cc1
InChIKey: QZWJAYDEUOWPGW-NTCAYCPXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene transcription by measuring intracellular cAMP level after 5 hrs
Measurement: Kd = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1083
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc4ccc(C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)nc4ccccc4n3c2=O)cc1
InChIKey: YCUUXSHUOIOSFF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene transcription by measuring intracellular cAMP level after 5 hrs
Measurement: Kd = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1056.96
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3nc4ccccc4n4c(=O)n(-c5ccc(OC)cc5)nc34)c3cc(S(=O)(=O)[O-])ccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: HCXPCPSUEGMFJQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene transcription by measuring intracellular cAMP level after 5 hrs
Measurement: Kd = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1176.38
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c4ccc(-c5c6ccc(=[N+](C)C)cc-6oc6cc(N(C)C)ccc56)c(C(=O)[O-])c4)nc4ccccc4n3c2=O)cc1
InChIKey: ZUOKUFOVUDFJRV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene transcription by measuring intracellular cAMP level after 5 hrs
Measurement: Kd = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 1549.74
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2cn[nH]c12
InChIKey: YVUXFFRITGSONM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 508.63, ALogP 5.02, HBA 4, HBD 2, PSA 94.22, QED 0.38
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)c2ccccn2)cc2cn[nH]c12
InChIKey: SGXAQLSYIHWZKV-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 526.62, ALogP 5.16, HBA 4, HBD 2, PSA 94.22, QED 0.36
Compound (SMILES): CCc1ccnc(C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)Cc2cc(C)c3[nH]ncc3c2)c1
InChIKey: SOARTUYTWPOQMP-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 536.68, ALogP 5.58, HBA 4, HBD 2, PSA 94.22, QED 0.32
Compound (SMILES): Cc1cccnc1C(CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)Cc1cc(C)c2[nH]ncc2c1
InChIKey: IIPKKXCMVUVRSU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 522.65, ALogP 5.33, HBA 4, HBD 2, PSA 94.22, QED 0.36
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: FHXBOCMGLGSFAE-VQTJNVASSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 503.96, ALogP 4.36, HBA 5, HBD 1, PSA 63.05, QED 0.57
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: DOXCXODFBWULSM-LEWJYISDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 519.42, ALogP 5.47, HBA 4, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: ALEZTVDHVPUCJJ-LEWJYISDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 519.42, ALogP 5.47, HBA 4, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: KGEPDQVEMLHMOP-LEWJYISDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 502.97, ALogP 4.96, HBA 4, HBD 1, PSA 50.16, QED 0.55
Compound (SMILES): O=C([C@@H]1CNC[C@H]1c1ccc(F)cc1F)N1CCC(c2ccnn2-c2ccc(F)c(Cl)c2)CC1
InChIKey: SULPIHMQQYIXCW-VQTJNVASSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 488.94, ALogP 4.65, HBA 4, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: UGZLOXSYSUEOAM-LOSJGSFVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 556.1, ALogP 6.04, HBA 5, HBD 0, PSA 54.26, QED 0.39
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@H]3CN(C(C)(C)C)C[C@@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: UGZLOXSYSUEOAM-RPBOFIJWSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 556.1, ALogP 6.04, HBA 5, HBD 0, PSA 54.26, QED 0.39
Compound (SMILES): Cc1cc(-n2nc(C3CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)nc2C)ccc1Cl
InChIKey: BYGBLPYTDRVCQJ-LOSJGSFVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 556.1, ALogP 6.04, HBA 5, HBD 0, PSA 54.26, QED 0.39
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2)n1
InChIKey: KJSJGKZRWAJSKH-LOSJGSFVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 542.07, ALogP 5.73, HBA 5, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)cc2)[nH]1)C(C)C
InChIKey: DIXLYPBXHOIFAK-YKKXUYLKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.136 nM (pChEMBL 9.869999885559082)
Descriptors: MW 814.99, ALogP 7.89, HBA 8, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): O=C(/C(=C/c1ccccc1O)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: LXLKZFQUMRLIRI-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.71, ALogP 4.44, HBA 3, HBD 1, PSA 54.37, QED 0.38
Compound (SMILES): O=C(/C(=C/c1ccc(O)cc1)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: FSFVVJZMYYWZHX-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.71, ALogP 4.44, HBA 3, HBD 1, PSA 54.37, QED 0.38
Compound (SMILES): COc1ccc(/C=C(/C(=O)c2ccc(Cl)cc2)C(=O)C(F)(F)F)cc1
InChIKey: DOIFCHKIVPLCDT-GDNBJRDFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.74, ALogP 4.75, HBA 3, HBD 0, PSA 43.37, QED 0.33
Compound (SMILES): COc1ccc(/C=C(/C(=O)c2ccc(Cl)cc2)C(=O)C(F)(F)F)cc1OC
InChIKey: XUTFFBUIEICGLR-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.76, ALogP 4.75, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): O=C(/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: LRHDXZKXRBZPNR-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.71, ALogP 4.65, HBA 4, HBD 0, PSA 77.28, QED 0.19
Compound (SMILES): O=C(/C(=C/c1ccco1)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: QWFHPNNHULOHCL-WQLSENKSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.67, ALogP 4.33, HBA 3, HBD 0, PSA 47.28, QED 0.36
Compound (SMILES): Oc1ccccc1/C=C1\C(c2ccc(Cl)cc2)=NN=C1C(F)(F)F
InChIKey: KRBNVUDQZNNBOL-UKTHLTGXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.73, ALogP 4.85, HBA 3, HBD 1, PSA 44.95, QED 0.83
Compound (SMILES): Oc1ccc(/C=C2\C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)cc1
InChIKey: DIFPGBHWDPCWCQ-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.73, ALogP 4.85, HBA 3, HBD 1, PSA 44.95, QED 0.83
Compound (SMILES): COc1ccc(/C=C2\C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)cc1
InChIKey: KZNLGDUIZXDGQF-XNTDXEJSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.75, ALogP 5.15, HBA 3, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)cc1OC
InChIKey: LGQHDQJKEAWBIH-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.78, ALogP 5.16, HBA 4, HBD 0, PSA 43.18, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C2\C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)c1
InChIKey: GVXODOYJNPGYIR-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.73, ALogP 5.05, HBA 4, HBD 0, PSA 67.86, QED 0.55
Compound (SMILES): FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)/C1=C\c1ccco1
InChIKey: VXIIXHJENNKTRA-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.69, ALogP 4.74, HBA 3, HBD 0, PSA 37.86, QED 0.79
Compound (SMILES): FC(F)(F)c1[nH]nc(-c2ccc(Cl)cc2)c1Cc1ccccc1
InChIKey: BVIZPUHJNAGZAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.74, ALogP 5.34, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): FC(F)(F)c1nn(-c2ccccc2)c(-c2ccc(Cl)cc2)c1/C=N/c1ccc(Br)cc1
InChIKey: NMRMYYXVNUPSSC-IPPBACCNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.74, ALogP 7.72, HBA 3, HBD 0, PSA 30.18, QED 0.26
Compound (SMILES): FC(F)(F)c1nn(-c2ccccc2)c(-c2ccc(Cl)cc2)c1/C=N/c1ccccc1Cl
InChIKey: OIIOWPYWGOKJOG-IPPBACCNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.29, ALogP 7.62, HBA 3, HBD 0, PSA 30.18, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccc(/N=C/c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(Cl)cc2)cc1
InChIKey: SMYVRIMKKSRXII-CCVNUDIWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.84, ALogP 6.87, HBA 5, HBD 0, PSA 73.32, QED 0.18
Compound (SMILES): FC(F)(F)c1cc(/N=C/c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIKey: OEROYCLIMCWHCA-FIFHTESVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.84, ALogP 9, HBA 3, HBD 0, PSA 30.18, QED 0.18
Compound (SMILES): N#CC(C#N)=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: HIZHSGYULNVIOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.77, ALogP 5.64, HBA 4, HBD 0, PSA 65.4, QED 0.54
Compound (SMILES): CNC[C@H](C[C@H]1CCCOC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIKey: GCNDDOJRCKHYLZ-ZXMXYHOLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate in human liver microsome for 20 mins by HPLC analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 525.09, ALogP 3.58, HBA 6, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): COCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)NC[C@@H](N)CC2CCCCC2)C1
InChIKey: LGZMQYLGIALXSF-VHSZZVNMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate in human liver microsome for 20 mins by HPLC analysis
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 512.11, ALogP 5.2, HBA 4, HBD 3, PSA 87.82, QED 0.36
Compound (SMILES): C[C@H](NC(CC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIKey: UYSCCJDWKFPZAD-KNVGNIICSA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE preincubated for 1 hr
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 297.35, ALogP 3.06, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): C[C@H](NC(CC(=O)c1ccc(F)cc1)C(=O)O)c1ccccc1
InChIKey: KSHWGVIVSLPHCE-HKALDPMFSA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE preincubated for 1 hr
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 315.34, ALogP 3.2, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): C[C@H](NC(CC(=O)c1ccc(Cl)cc1)C(=O)O)c1ccccc1
InChIKey: RLEWBMDMJWBHPK-HKALDPMFSA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE preincubated for 1 hr
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 331.8, ALogP 3.72, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): C[C@H](NC(CC(=O)c1ccccc1Cl)C(=O)O)c1ccccc1
InChIKey: SPELZRHAASKTIW-HKALDPMFSA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE preincubated for 1 hr
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 331.8, ALogP 3.72, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): C[C@H](NC(CC(=O)c1ccccc1C(F)(F)F)C(=O)O)c1ccccc1
InChIKey: WUDYUQXXUZPWMX-HKALDPMFSA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE preincubated for 1 hr
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 365.35, ALogP 4.08, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: QCWLJIPBYVSVMU-YFNVTMOMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 706.81, ALogP -4.25, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)c1ccccc1)C(=O)O
InChIKey: LWIFVWUVKKHCRO-JLCRNFDHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 678.75, ALogP -4.51, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: UTVSLHSHFCTWMU-SXYSDOLCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 708.78, ALogP -4.93, HBA 11, HBD 15, PSA 387.07, QED 0.03
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1
InChIKey: CMCHMJNNBBPNDS-YFNVTMOMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 706.81, ALogP -4.33, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: UZSLHNMTUVXICM-IRGGMKSGSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 796.89, ALogP -3.4, HBA 11, HBD 14, PSA 383.91, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)CN(Cc1ccccc1)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: UGUJITSAGQQEAE-TUFLPTIASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP ectopeptidase activity using Abz-dRGL-(EDDnp) as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 692.78, ALogP -4.33, HBA 10, HBD 13, PSA 358.05, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC)C(C)C)C(C)C)N(C)C
InChIKey: NDLHEZRABDBDPY-YQLRASQXSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1095.35
Compound (SMILES): NS(=O)(=O)c1ccc(OCCN2CCCC2)cc1
InChIKey: OMLSKMGYOARVQY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.35, ALogP 0.81, HBA 4, HBD 1, PSA 72.63, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(OCCN2CCCCC2)cc1
InChIKey: BWOSYZNIBAXVRF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.38, ALogP 1.2, HBA 4, HBD 1, PSA 72.63, QED 0.88
Compound (SMILES): CCOC(=O)C1CCN(CCOc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: SFQPIBRBXLQPHO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 356.44, ALogP 0.99, HBA 6, HBD 1, PSA 98.93, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1
InChIKey: IUXYPMMLVRMCDP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 284.38, ALogP 1.2, HBA 4, HBD 1, PSA 72.63, QED 0.8
Compound (SMILES): COc1ccc(Cn2c(C)nc(Cc3ccc(N)cc3)c2Cc2ccc(Cl)cc2)cc1
InChIKey: MHEKRKYUGZKZOH-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of p53 derived peptide binding to MDM4 using fluorescent dye Cy5 by TR-FRET assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 431.97, ALogP 5.67, HBA 4, HBD 1, PSA 53.07, QED 0.38
Compound (SMILES): CC(C)CCn1cnc(-c2ccccc2)c1-c1c[nH]c2cc(Cl)ccc12
InChIKey: KQWCRTLKSSPIOZ-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of p53 derived peptide binding to MDM4 using fluorescent dye Cy5 by TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 363.89, ALogP 6.4, HBA 2, HBD 1, PSA 33.61, QED 0.44
Compound (SMILES): Clc1ccc(Cn2cnc(-c3ccccc3)c2-c2c[nH]c3cc(Cl)ccc23)cc1
InChIKey: FNCHBNHNYWOHDO-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of p53 derived peptide binding to MDM4 using fluorescent dye Cy5 by TR-FRET assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 418.33, ALogP 7.05, HBA 2, HBD 1, PSA 33.61, QED 0.33
Compound (SMILES): O=C(NCCN1CCOCC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1
InChIKey: IFORBTVIRBZFON-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of p53 derived peptide binding to MDM4 using fluorescent dye Cy5 by TR-FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 574.51, ALogP 6.12, HBA 5, HBD 2, PSA 75.18, QED 0.23
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccc(C)c(F)c1)C2
InChIKey: VORGPFXKYVZSDW-ALOPSCKCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 377.46, ALogP 2.61, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): COC(=O)C12CCC(NCCNC(=O)c3ccccc3)(CC1)CC2
InChIKey: OFQFWXUWVZXNKE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 330.43, ALogP 2.27, HBA 4, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): CCOC(=O)N1C[C@@H]2C(NCCNC(=O)c3ccccc3C)[C@@H]2C1
InChIKey: HFUNJMJEHRPMGP-XYPWUTKMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 331.42, ALogP 1.4, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCOC(=O)N1CC[C@H]2[C@@H](CCCN2CCNC(=O)c2ccccc2)C1
InChIKey: QXOYDXLFPSDSTJ-ROUUACIJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 359.47, ALogP 2.36, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CC[C@H]2[C@H](CCCN2CCNC(=O)c2ccccc2)C1
InChIKey: QXOYDXLFPSDSTJ-MSOLQXFVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 359.47, ALogP 2.36, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1C2CCC1CC(N1CCC[C@H](NC(=O)c3ccccc3C)C1)C2
InChIKey: AJSHPFXXSLQSKN-FKUUAESASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.54, ALogP 3.34, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CCOC(=O)N1C2CCC1CC(N1CCC[C@H](NC(=O)c3ccccc3)C1)C2
InChIKey: OHFJWWZZUQRDMV-FKUUAESASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 3.03, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): CCOC(=O)N1C2CCC1CC(N1CCC[C@@H](NC(=O)c3ccccc3C)C1)C2
InChIKey: AJSHPFXXSLQSKN-NEYBNPPJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 399.54, ALogP 3.34, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CCOC(=O)N1C2CCC1CC(N1CCC[C@@H](NC(=O)c3ccccc3)C1)C2
InChIKey: OHFJWWZZUQRDMV-NEYBNPPJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 385.51, ALogP 3.03, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): CCOC(=O)N1C2CCC1CC(N1CC[C@H](NC(=O)c3ccccc3C)C1)C2
InChIKey: PAINGJCKTPURNG-ZBZISHEGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 2.95, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccc(Cl)cc1)C(=O)O
InChIKey: GTXSZCCMMWMXRE-DVXAHSAASA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by Lineweaver-Burk plot analysis
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 978.16, ALogP 0.52, HBA 20, HBD 10, PSA 400.93, QED 0.03
Compound (SMILES): COc1ccc(C(=O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)C(=O)O)cc1
InChIKey: LBDVGJVEQNBEHC-QENOOWRWSA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 973.74, ALogP -0.13, HBA 21, HBD 10, PSA 410.16, QED 0.03
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccccc1F)C(=O)O
InChIKey: XJOHAVMLVPIGKM-DVXAHSAASA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 961.7, ALogP 0, HBA 20, HBD 10, PSA 400.93, QED 0.03
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccccc1Cl)C(=O)O
InChIKey: MHHDFEHWWHJRAM-DVXAHSAASA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by Lineweaver-Burk plot analysis
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 978.16, ALogP 0.52, HBA 20, HBD 10, PSA 400.93, QED 0.03