lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NNC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIKey: NQENCVLHNRXXDX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 47250 nM (pChEMBL 4.329999923706055)
Descriptors: MW 488.51, ALogP 3.73, HBA 7, HBD 4, PSA 104.54, QED 0.17
Compound (SMILES): CCN1CCN(CCCOc2ccc(Nc3c(C(=O)NN)cnc4ccccc34)cc2)CC1
InChIKey: FLXYCNFMDMEKBP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 28440 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.57, ALogP 2.99, HBA 7, HBD 3, PSA 95.75, QED 0.2
Compound (SMILES): CCN1CCN(CCCOc2ccc(Nc3c(C(=O)NN)cnc4ccc(OC)cc34)cc2)CC1
InChIKey: JBAKTOQVABZRQH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 12630 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.6, ALogP 3, HBA 8, HBD 3, PSA 104.98, QED 0.18
Compound (SMILES): CCN1CCN(CCCOc2ccc(Nc3c(C(=O)NN)cnc4ccc(F)cc34)cc2)CC1
InChIKey: NMVMMUABJVCFAH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 466.56, ALogP 3.13, HBA 7, HBD 3, PSA 95.75, QED 0.19
Compound (SMILES): CCN1CCN(CCCOc2ccc(Nc3c(C(=O)NN)cnc4ccc(C(F)(F)F)cc34)cc2)CC1
InChIKey: AHLKLRDDXSSMDS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 11880 nM (pChEMBL 4.920000076293945)
Descriptors: MW 516.57, ALogP 4.01, HBA 7, HBD 3, PSA 95.75, QED 0.17
Compound (SMILES): CCN1CCN(CCCNc2ccc(Nc3c(C(=O)NN)cnc4ccccc34)cc2)CC1
InChIKey: FIYJPAWTWGYSQK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 10830 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.59, ALogP 3.02, HBA 7, HBD 4, PSA 98.55, QED 0.17
Compound (SMILES): CCN1CCN(CCCNc2ccc(Nc3c(C(=O)NN)cnc4ccc(OC)cc34)cc2)CC1
InChIKey: UCVUNZDFVKPWSR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 477.61, ALogP 3.03, HBA 8, HBD 4, PSA 107.78, QED 0.15
Compound (SMILES): CCN1CCN(CCCNc2ccc(Nc3c(C(=O)NN)cnc4ccc(F)cc34)cc2)CC1
InChIKey: SEDAYQHCORRHEK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 465.58, ALogP 3.16, HBA 7, HBD 4, PSA 98.55, QED 0.17
Compound (SMILES): CCN1CCN(CCCNc2ccc(Nc3c(C(=O)NN)cnc4ccc(C(F)(F)F)cc34)cc2)CC1
InChIKey: QZLZISHMGGDYHF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 26340 nM (pChEMBL 4.579999923706055)
Descriptors: MW 515.58, ALogP 4.04, HBA 7, HBD 4, PSA 98.55, QED 0.15
Compound (SMILES): O=C(O)c1cnc2ccccc2c1Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: CZCJYXVFKURHSB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.47, ALogP 3.78, HBA 6, HBD 2, PSA 83.92, QED 0.55
Compound (SMILES): COc1ccc2ncc(C(=O)O)c(Nc3ccc(OCCCN4CCOCC4)cc3)c2c1
InChIKey: OMFICQJAXLCFDK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 20560 nM (pChEMBL 4.690000057220459)
Descriptors: MW 437.5, ALogP 3.79, HBA 7, HBD 2, PSA 93.15, QED 0.49
Compound (SMILES): O=C(O)c1cnc2ccc(F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: VWANAVLMRAYBBH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 31280 nM (pChEMBL 4.5)
Descriptors: MW 425.46, ALogP 3.92, HBA 6, HBD 2, PSA 83.92, QED 0.53
Compound (SMILES): O=C(O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: JZXPKAMHVFNATC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 27830 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.47, ALogP 4.8, HBA 6, HBD 2, PSA 83.92, QED 0.45
Compound (SMILES): O=C(O)c1cnc2ccccc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIKey: PRDZDGBVCDSYFW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 11330 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.49, ALogP 3.81, HBA 6, HBD 3, PSA 86.72, QED 0.49
Compound (SMILES): COc1ccc2ncc(C(=O)O)c(Nc3ccc(NCCCN4CCOCC4)cc3)c2c1
InChIKey: ILIQEYWZNWIGTR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 38920 nM (pChEMBL 4.409999847412109)
Descriptors: MW 436.51, ALogP 3.82, HBA 7, HBD 3, PSA 95.95, QED 0.44
Compound (SMILES): O=C(COc1ccc(/C=C2\C(=O)N(CC(=O)c3ccccc3)C(=O)N2CC(=O)c2ccccc2)cc1)c1ccccc1
InChIKey: JHHXIJKFDSUQPB-ZTKZIYFRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 558.59, ALogP 5.32, HBA 6, HBD 0, PSA 101.06, QED 0.14
Compound (SMILES): COc1ccc(COc2ccc(/C=C3\C(=O)N(Cc4ccc(OC)cc4)C(=O)N3Cc3ccc(OC)cc3)cc2)cc1
InChIKey: UVVMKAILSNAKGI-UZWMFBFFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 564.64, ALogP 6.3, HBA 6, HBD 0, PSA 77.54, QED 0.16
Compound (SMILES): O=C1/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)N(Cc2ccc(Cl)cc2Cl)C(=O)N1Cc1ccc(Cl)cc1Cl
InChIKey: OXWFNAXCHOXCRB-VPUKRXIYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 681.23, ALogP 10.19, HBA 3, HBD 0, PSA 49.85, QED 0.14
Compound (SMILES): O=C1/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)N(Cc2ccc(Cl)c(Cl)c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIKey: KNAMBPKPGLFZRG-IPPBACCNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 681.23, ALogP 10.19, HBA 3, HBD 0, PSA 49.85, QED 0.14
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)/C1=C/c1ccc(OCc2ccccc2)cc1
InChIKey: PRSUGSFPQAUVFM-PXLXIMEGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 4.36, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(Cl)cc2)/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: YEOHACCUDCBNQT-LPYMAVHISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 453.33, ALogP 5.67, HBA 3, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(Cl)c(Cl)c2)/C1=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: VEUDWTNNKVRFKM-SSDVNMTOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 522.22, ALogP 6.97, HBA 3, HBD 1, PSA 58.64, QED 0.28
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(Cl)cc2Cl)/C1=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: IHMJVRTYQJGSCW-LSFURLLWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 522.22, ALogP 6.97, HBA 3, HBD 1, PSA 58.64, QED 0.28
Compound (SMILES): COc1ccc(COc2ccc(/C=C3\C(=O)NC(=O)N3Cc3ccc(OC)cc3)cc2)cc1
InChIKey: CPGWZQNPLOJDIL-BUVRLJJBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 444.49, ALogP 4.38, HBA 5, HBD 1, PSA 77.1, QED 0.41
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)N1
InChIKey: SPKYUUCYHBXALQ-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 328.75, ALogP 3.1, HBA 3, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)N1
InChIKey: MHLKWYRNNPNYHV-VIZOYTHASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 363.2, ALogP 3.75, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCCCc3ccccc3)cc2)N1
InChIKey: CAOXLVOVQJMPQT-GHRIWEEISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.36, ALogP 2.88, HBA 3, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)N1
InChIKey: KKCFXBNENCBJDP-OVCLIPMQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 363.2, ALogP 3.75, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): COC(=O)c1ccc(CN2C(=O)/C(=C\c3ccc(O)cc3)N(Cc3ccccc3)C2=O)cc1
InChIKey: AYEYRCOGXGWYBZ-HZHRSRAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 442.47, ALogP 4.18, HBA 5, HBD 1, PSA 87.15, QED 0.35
Compound (SMILES): COC(=O)CN1C(=O)/C(=C\c2ccc(OCc3ccc(C(=O)OC)cc3)cc2)N(Cc2ccccc2)C1=O
InChIKey: BPTKHXBWFFILDQ-PCLIKHOPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 514.53, ALogP 4.03, HBA 7, HBD 0, PSA 102.45, QED 0.24
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C3\C(=O)N(Cc4ccc(C(=O)OC)cc4)C(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: REXNCMSSHUHGFH-AJBULDERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 590.63, ALogP 5.84, HBA 7, HBD 0, PSA 102.45, QED 0.13
Compound (SMILES): COc1ccc2oc(=O)cc(CCNC(C)=O)c2c1
InChIKey: CGOUMZHIQFGLAI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 expressed in CHO cell membranes incubated for 60 mins by liquid scintillation spectrometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 261.28, ALogP 1.48, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): Clc1cncc(N2CC3CC(C2)N3)c1
InChIKey: NYPLKEHGCMPSAD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampal membranes pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Brc1cncc(N2CC3CC(C2)N3)c1
InChIKey: QOZLQQMLNPWCDU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampal membranes pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 254.13, ALogP 1.39, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): c1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: GTMXEEZPDPKGRK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampal membranes pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 251.33, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.89
Compound (SMILES): Clc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: IPBKEGRYOBLBPX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampal membranes pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 285.78, ALogP 2.95, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): Fc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: OHKBIDDJISYEHL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from human aplha3beta4 nAChR expressed in HEK293 cells pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 269.32, ALogP 2.44, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): Brc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: HDMBVSBKUKQIFS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampal membranes pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 330.23, ALogP 3.06, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): Clc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)c(Cl)c1
InChIKey: FPGVLYZQQZABTB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampal membranes pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 320.22, ALogP 3.61, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): Clc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1Cl
InChIKey: PUVYLIHGHNNTKG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampal membranes pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 320.22, ALogP 3.61, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): Clc1ccc(Cl)c(-c2cncc(N3CC4CC(C3)N4)c2)c1
InChIKey: RVIOGSWZZGYXBY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampal membranes pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 320.22, ALogP 3.61, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: FCVHZQSVBJVOGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampal membranes pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.33, ALogP 2.21, HBA 5, HBD 1, PSA 71.3, QED 0.69
Compound (SMILES): Cc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: BBTJGDPUGHSTRI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampal membranes pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 265.36, ALogP 2.61, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): COc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: JJXQGWFZIIEKTK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampal membranes pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 281.36, ALogP 2.31, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): O=C(Nc1ccc(O)cc1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIKey: UPOGCFRJQJKXGV-NSOVKSMOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.02, ALogP 5.43, HBA 4, HBD 3, PSA 98.74, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIKey: ZZAPUPHZNHKMBW-CHQNGUEUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 610.11, ALogP 4.98, HBA 5, HBD 2, PSA 104.81, QED 0.18
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIKey: SJXPICRXPXGKCI-DTXPUJKBSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 596.08, ALogP 4.89, HBA 4, HBD 3, PSA 115.81, QED 0.21
Compound (SMILES): O=C(O)c1cnc2ccc(F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIKey: HAVLBPZXTFNRAU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 14980 nM (pChEMBL 4.820000171661377)
Descriptors: MW 424.48, ALogP 3.95, HBA 6, HBD 3, PSA 86.72, QED 0.47
Compound (SMILES): O=C(O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIKey: BUEOVKRGLJNKPN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.48, ALogP 4.83, HBA 6, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): CCN1CCN(CCCOc2ccc(Nc3c(C(=O)O)cnc4ccccc34)cc2)CC1
InChIKey: FSPXQXFCDSPPRX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 21660 nM (pChEMBL 4.659999847412109)
Descriptors: MW 434.54, ALogP 4.08, HBA 6, HBD 2, PSA 77.93, QED 0.49
Compound (SMILES): CCN1CCN(CCCOc2ccc(Nc3c(C(=O)O)cnc4ccc(OC)cc34)cc2)CC1
InChIKey: ARTFDNBCARRITC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 464.57, ALogP 4.09, HBA 7, HBD 2, PSA 87.16, QED 0.43
Compound (SMILES): CCN1CCN(CCCOc2ccc(Nc3c(C(=O)O)cnc4ccc(F)cc34)cc2)CC1
InChIKey: ZXWCIARGOLSZBB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 452.53, ALogP 4.22, HBA 6, HBD 2, PSA 77.93, QED 0.47
Compound (SMILES): CCN1CCN(CCCOc2ccc(Nc3c(C(=O)O)cnc4ccc(C(F)(F)F)cc34)cc2)CC1
InChIKey: PWAKBXVKVUXRKR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 502.54, ALogP 5.1, HBA 6, HBD 2, PSA 77.93, QED 0.39
Compound (SMILES): CCN1CCN(CCCNc2ccc(Nc3c(C(=O)O)cnc4ccccc34)cc2)CC1
InChIKey: XMKDXYIOGDNUGH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 11320 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.56, ALogP 4.12, HBA 6, HBD 3, PSA 80.73, QED 0.44
Compound (SMILES): CCN1CCN(CCCNc2ccc(Nc3c(C(=O)O)cnc4ccc(OC)cc34)cc2)CC1
InChIKey: RKFQKYUZABSXOD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 463.58, ALogP 4.12, HBA 7, HBD 3, PSA 89.96, QED 0.39
Compound (SMILES): c1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1
InChIKey: AGZSNVJEBZAQKW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 291.38, ALogP 4.49, HBA 4, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1
InChIKey: OVMQSOJRIHKYGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 321.41, ALogP 4.5, HBA 5, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COC(=O)COc1ccc(/C=C2\C(=O)N(Cc3ccc(C(=O)OC)cc3)C(=O)N2Cc2ccccc2)cc1
InChIKey: ODMNODNPPCZWGZ-PCLIKHOPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 514.53, ALogP 4.03, HBA 7, HBD 0, PSA 102.45, QED 0.24
Compound (SMILES): COC(=O)c1ccc(CN2C(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)N(Cc3ccccc3)C2=O)cc1
InChIKey: DRIJJCVJOXETFS-TWKHWXDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 532.6, ALogP 6.06, HBA 5, HBD 0, PSA 76.15, QED 0.15
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)N(Cc2ccccc2)C1=O
InChIKey: HXPOKIRRJSLNQZ-KOEQRZSOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 470.53, ALogP 4.63, HBA 5, HBD 0, PSA 76.15, QED 0.26
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\C(=O)N(Cc4ccc(C(=O)O)cc4)C(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: YHXFBIRZWQHTBY-RDRPBHBLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 562.58, ALogP 5.67, HBA 5, HBD 2, PSA 124.45, QED 0.19
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)N(Cc3ccccc3)C2=O)cc1
InChIKey: DDAZOPASBGNDEG-VUTHCHCSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 518.57, ALogP 5.97, HBA 4, HBD 1, PSA 87.15, QED 0.22
Compound (SMILES): COC(=O)c1ccc(COC(=O)CN2C(=O)/C(=C\c3ccc(OCc4ccc(C(=O)OC)cc4)cc3)N(Cc3ccccc3)C2=O)cc1
InChIKey: UZKVPROIZSFGTG-UZWMFBFFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 648.67, ALogP 5.39, HBA 9, HBD 0, PSA 128.75, QED 0.09
Compound (SMILES): COC(=O)COC(=O)c1ccc(CN2C(=O)/C(=C\c3ccc(OCC(=O)OC)cc3)N(Cc3ccccc3)C2=O)cc1
InChIKey: IVURSCVJPCFTRU-WGOQTCKBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 572.57, ALogP 3.57, HBA 9, HBD 0, PSA 128.75, QED 0.15
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1cccc(Cl)c1
InChIKey: LOEIQXYQYANYTH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 323.74, ALogP 2.76, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1ccc(F)cc1
InChIKey: NGTDOQADPQHNDO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 307.28, ALogP 2.24, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): Cc1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: WTFXSFYJHOQTNO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 303.32, ALogP 2.41, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1cccc(Br)c1
InChIKey: IXGJLOJCTVKYKS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 368.19, ALogP 2.86, HBA 5, HBD 0, PSA 64.85, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1ccc(Br)cc1
InChIKey: BKHCEPIEZQOWGN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.19, ALogP 2.86, HBA 5, HBD 0, PSA 64.85, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1ccc(Cl)cc1
InChIKey: CRDXMLAWZWRYKI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 323.74, ALogP 2.76, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NC(=O)c2ccc3ncccc3c2)C(C)C)nn1
InChIKey: VHJLFUKKYWPYME-POYPGSECSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 585.6, ALogP 6.06, HBA 7, HBD 1, PSA 99, QED 0.16
Compound (SMILES): CC(C)[C@](C)(NCc1ccc2ncccc2c1)c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1
InChIKey: WWSWXUCLNZWXKO-IZCXSWDTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 621.66, ALogP 4.67, HBA 9, HBD 1, PSA 116.07, QED 0.17
Compound (SMILES): COCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1
InChIKey: FTWLHZZOIPWOOS-IZCXSWDTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 573.59, ALogP 5.27, HBA 8, HBD 1, PSA 91.16, QED 0.17
Compound (SMILES): O=C(O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: ICTPXWSKRLVYHO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 333.3, ALogP 1.8, HBA 6, HBD 1, PSA 102.15, QED 0.61
Compound (SMILES): O=C(O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: VWKCPVFHVAKFAB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 333.3, ALogP 1.8, HBA 6, HBD 1, PSA 102.15, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: XLQTVKBGJXZUCR-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.43, ALogP 2.58, HBA 6, HBD 0, PSA 85.16, QED 0.52
Compound (SMILES): CCN(CC)C(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: KRDFDYRCPIZNRJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 388.43, ALogP 2.58, HBA 6, HBD 0, PSA 85.16, QED 0.52
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1
InChIKey: WQZUHIMWBZMMGG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 443.46, ALogP 1.41, HBA 7, HBD 0, PSA 105.47, QED 0.47
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1cccc(C(=O)N2CCOCC2)c1
InChIKey: ULUCIMTXKYSBLM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 402.41, ALogP 1.57, HBA 7, HBD 0, PSA 94.39, QED 0.52
Compound (SMILES): CN1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1
InChIKey: XHMWOYOVGULXFN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.45, ALogP 1.49, HBA 7, HBD 0, PSA 88.4, QED 0.5
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)cc2)CC1
InChIKey: XDKVNDDDQNFLFP-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 443.46, ALogP 1.41, HBA 7, HBD 0, PSA 105.47, QED 0.47
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: GAAUZXSUFOHWSS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 402.41, ALogP 1.57, HBA 7, HBD 0, PSA 94.39, QED 0.52
Compound (SMILES): CN1CCN(C(=O)c2ccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)cc2)CC1
InChIKey: RUSNTHKBTAFNRF-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 415.45, ALogP 1.49, HBA 7, HBD 0, PSA 88.4, QED 0.5
Compound (SMILES): COC1CCN(C(=O)c2ccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)cc2)CC1
InChIKey: UCQQRXUYMKESQN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 430.46, ALogP 2.35, HBA 7, HBD 0, PSA 94.39, QED 0.49
Compound (SMILES): CCN(CC)C(=O)Cc1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: GHOIRBIJSCMEDE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.45, ALogP 2.51, HBA 6, HBD 0, PSA 85.16, QED 0.49
Compound (SMILES): [N-]=[N+]=NCCCCCC(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)CSC[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CS[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(N)=O
InChIKey: HWRJPKRFDYQTMY-JMDIYLTGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of fluorescently-labeled-TZ14011 from CXCR4 in human Jurkat cells incubated for 30 mins by fluorescence analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 3863.64
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3)cc1)C2=O.[Br-]
InChIKey: KGIRVUJWIWXLJX-YDHFHHHVSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 388.44, ALogP 3.79, HBA 4, HBD 0, PSA 48.64, QED 0.49
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3F)cc1)C2=O.[Br-]
InChIKey: XKAFYQUOCBMVIU-BWLGBDCWSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 406.43, ALogP 3.93, HBA 4, HBD 0, PSA 48.64, QED 0.48
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3cccc(F)c3)cc1)C2=O.[Br-]
InChIKey: LYZRUFQBQATURQ-BWLGBDCWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 406.43, ALogP 3.93, HBA 4, HBD 0, PSA 48.64, QED 0.48
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccc(F)cc3)cc1)C2=O.[Br-]
InChIKey: HGHARBHXQNXYRK-BWLGBDCWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 8.93 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.43, ALogP 3.93, HBA 4, HBD 0, PSA 48.64, QED 0.48
Compound (SMILES): COc1ccccc1C[n+]1ccc(/C=C2\OCc3c(ccc(OC)c3OC)C2=O)cc1.[Br-]
InChIKey: MVNYSGFWRIUMIO-BJMORVNCSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 418.47, ALogP 3.8, HBA 5, HBD 0, PSA 57.87, QED 0.45
Compound (SMILES): COc1cccc(C[n+]2ccc(/C=C3\OCc4c(ccc(OC)c4OC)C3=O)cc2)c1.[Br-]
InChIKey: ZKIUJYPVSCGWLM-BJMORVNCSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 418.47, ALogP 3.8, HBA 5, HBD 0, PSA 57.87, QED 0.45
Compound (SMILES): COc1ccc(C[n+]2ccc(/C=C3\OCc4c(ccc(OC)c4OC)C3=O)cc2)cc1.[Br-]
InChIKey: SDVUZRBLKOJFKD-BJMORVNCSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 418.47, ALogP 3.8, HBA 5, HBD 0, PSA 57.87, QED 0.45
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3Cl)cc1)C2=O.[Br-]
InChIKey: JTNDQEHNJUIOMS-BWLGBDCWSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 422.89, ALogP 4.45, HBA 4, HBD 0, PSA 48.64, QED 0.45
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3cccc(Cl)c3)cc1)C2=O.[Br-]
InChIKey: OFGUGWDMEPSKAG-BWLGBDCWSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 422.89, ALogP 4.45, HBA 4, HBD 0, PSA 48.64, QED 0.45
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccc(Cl)cc3)cc1)C2=O.[Br-]
InChIKey: IBWAYAGKZUVIJW-BWLGBDCWSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.89, ALogP 4.45, HBA 4, HBD 0, PSA 48.64, QED 0.45
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3[N+](=O)[O-])cc1)C2=O.[Br-]
InChIKey: GZTYEXJFNCPVJZ-BWLGBDCWSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 20920 nM (pChEMBL 4.679999828338623)
Descriptors: MW 433.44, ALogP 3.7, HBA 6, HBD 0, PSA 91.78, QED 0.25
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3cccc([N+](=O)[O-])c3)cc1)C2=O.[Br-]
InChIKey: BLHPKPOXRHQXBK-BWLGBDCWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 433.44, ALogP 3.7, HBA 6, HBD 0, PSA 91.78, QED 0.25
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccc([N+](=O)[O-])cc3)cc1)C2=O.[Br-]
InChIKey: DXLAIDIHGAHXBQ-BWLGBDCWSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.44, ALogP 3.7, HBA 6, HBD 0, PSA 91.78, QED 0.25