lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)CCc3ccc(O)c4[nH]c(=O)ccc34)cc2OC)nn1
InChIKey: BOUDGQUEAMMTAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Intrinsic activity at human dopamine D2L receptor expressed in HEK293 cells co-transfected with Galphai2 assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 632.81, ALogP 5.11, HBA 9, HBD 3, PSA 134.6, QED 0.11
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)[C@H]3CCc4c(O)cccc4C3)cc2OC)nn1
InChIKey: OVKBSFKFSBQCLW-LJAQVGFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Intrinsic activity at human dopamine D2L receptor expressed in HEK293 cells co-transfected with Galphai2 assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 591.8, ALogP 5.58, HBA 8, HBD 2, PSA 101.74, QED 0.19
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Competitive binding affinity to CSK in human A375 cells after 15 mins in presence of ATP analogue
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cn(CCCC)nn3)c(OC)c2)CO1
InChIKey: XPMUUENUQYZASR-HHHXNRCGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at ARMS2-PK2-tagged human dopamine D2S receptor expressed in HEK293 cells co-expressing (EA)-tagged beta arrestin fusion protein assessed as recruitment of beta-arrestin-2 after 5 hrs by chemiluminescence assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 551.73, ALogP 4.63, HBA 8, HBD 1, PSA 90.74, QED 0.21
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cn(CCCC)nn3)c(OC)c2)CO1
InChIKey: XPMUUENUQYZASR-MHZLTWQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at ARMS2-PK2-tagged human dopamine D2S receptor expressed in HEK293 cells co-expressing (EA)-tagged beta arrestin fusion protein assessed as recruitment of beta-arrestin-2 after 5 hrs by chemiluminescence assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 551.73, ALogP 4.63, HBA 8, HBD 1, PSA 90.74, QED 0.21
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)CCc3ccc(O)c4[nH]c(=O)ccc34)cc2OC)nn1
InChIKey: BOUDGQUEAMMTAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at ARMS2-PK2-tagged human dopamine D2S receptor expressed in HEK293 cells co-expressing (EA)-tagged beta arrestin fusion protein assessed as recruitment of beta-arrestin-2 after 5 hrs by chemiluminescence assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 632.81, ALogP 5.11, HBA 9, HBD 3, PSA 134.6, QED 0.11
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)[C@H]3CCc4c(O)cccc4C3)cc2OC)nn1
InChIKey: OVKBSFKFSBQCLW-LJAQVGFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at ARMS2-PK2-tagged human dopamine D2S receptor expressed in HEK293 cells co-expressing (EA)-tagged beta arrestin fusion protein assessed as recruitment of beta-arrestin-2 after 5 hrs by chemiluminescence assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 591.8, ALogP 5.58, HBA 8, HBD 2, PSA 101.74, QED 0.19
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Competitive binding affinity to ABL in human A375 cells after 15 mins in presence of ATP analogue
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Competitive binding affinity to IRAK1 in human A375 cells after 15 mins in presence of ATP analogue
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Competitive binding affinity to GCN2 in human A375 cells after 15 mins in presence of ATP analogue
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Competitive binding affinity to MAP2K5 in human A375 cells after 15 mins in presence of ATP analogue
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Competitive binding affinity to KHS1 in human A375 cells after 15 mins in presence of ATP analogue
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Competitive binding affinity to SRC in human A375 cells after 15 mins in presence of ATP analogue
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Competitive binding affinity to ARAF in human A375 cells after 15 mins in presence of ATP analogue
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competitive binding affinity to BRAF in human A375 cells after 15 mins in presence of ATP analogue
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Competitive binding affinity to CRAF in human A375 cells after 15 mins in presence of ATP analogue
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using human full length 6His-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of ARaf (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRAF (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki = 0.139 nM (pChEMBL 9.859999656677246)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cccc(Cl)c1
InChIKey: DJFDSDRIHYRTJV-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of recombinant Grp94 (unknown origin) assessed as tracer bound after 24 hrs by fluorescence polarization assay
Measurement: Kd = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 384.21, ALogP 3.76, HBA 5, HBD 3, PSA 95.86, QED 0.68
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1ccc(Br)cc1
InChIKey: AIIPVQKUTUQEKH-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of recombinant Grp94 (unknown origin) assessed as tracer bound after 24 hrs by fluorescence polarization assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.67, ALogP 3.87, HBA 5, HBD 3, PSA 95.86, QED 0.63
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1ccccn1
InChIKey: LTBYINCIVBRQNU-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of recombinant Grp94 (unknown origin) assessed as tracer bound after 24 hrs by fluorescence polarization assay
Measurement: Kd = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 350.76, ALogP 2.5, HBA 6, HBD 3, PSA 108.75, QED 0.71
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1nccs1
InChIKey: NPKWHQJLLNHDGJ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of recombinant Grp94 (unknown origin) assessed as tracer bound after 24 hrs by fluorescence polarization assay
Measurement: Kd = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 356.79, ALogP 2.57, HBA 7, HBD 3, PSA 108.75, QED 0.71
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1nncs1
InChIKey: HZDBUKJVPYVZGS-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of recombinant Grp94 (unknown origin) assessed as tracer bound after 24 hrs by fluorescence polarization assay
Measurement: Kd = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 357.77, ALogP 1.96, HBA 8, HBD 3, PSA 121.64, QED 0.7
Compound (SMILES): CC1(C)C[C@@H](c2ccccc2)C(CN2C(=O)c3ccccc3C2=O)=NO1
InChIKey: NGUXCXJIKRXBDI-KRWDZBQOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ACh chloride as substrate preincubated for 15 mins before substrate addition by Ellman method
Measurement: IC50 = 65320 nM (pChEMBL 4.179999828338623)
Descriptors: MW 348.4, ALogP 3.62, HBA 4, HBD 0, PSA 58.97, QED 0.8
Compound (SMILES): COC(=O)C(CC1=NO[C@@H]2CCC[C@@H]2[C@H]1c1ccccc1)C(=O)OC
InChIKey: KMDLRMQGZFIKLR-IAOVAPTHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ACh chloride as substrate preincubated for 15 mins before substrate addition by Ellman method
Measurement: IC50 = 75350 nM (pChEMBL 4.119999885559082)
Descriptors: MW 345.4, ALogP 2.68, HBA 6, HBD 0, PSA 74.19, QED 0.61
Compound (SMILES): CC(=O)N1OC(C)(C)CC(c2ccccc2)=C1CN1C(=O)c2ccccc2C1=O
InChIKey: RFFSRGKCVREDLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ACh chloride as substrate preincubated for 15 mins before substrate addition by Ellman method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.44, ALogP 3.66, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): COC(=O)C(CC1=C(c2ccc(OC)cc2)CC(C)(C)ON1C(C)=O)C(=O)OC
InChIKey: SFSFTLQXRNDQMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ACh chloride as substrate preincubated for 15 mins before substrate addition by Ellman method
Measurement: IC50 = 14350 nM (pChEMBL 4.840000152587891)
Descriptors: MW 405.45, ALogP 2.72, HBA 7, HBD 0, PSA 91.37, QED 0.53
Compound (SMILES): COC(=O)C(CC1=C(c2ccccc2)CC(C)(C)ON1C(C)=O)C(=O)OC
InChIKey: MCUWNHXAHPQBKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ACh chloride as substrate preincubated for 15 mins before substrate addition by Ellman method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 375.42, ALogP 2.71, HBA 6, HBD 0, PSA 82.14, QED 0.58
Compound (SMILES): COC(=O)C(CC1=C(c2ccc(Cl)cc2)CC(C)(C)ON1C(C)=O)C(=O)OC
InChIKey: XKUVCCAFKDSIMV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ACh chloride as substrate preincubated for 15 mins before substrate addition by Ellman method
Measurement: IC50 = 46760 nM (pChEMBL 4.329999923706055)
Descriptors: MW 409.87, ALogP 3.37, HBA 6, HBD 0, PSA 82.14, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(=O)OCc1ccccc1)[C@@H](C)OCc1ccccc1
InChIKey: AITGVOCJTJSFHA-RRTFOZPWSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum serine protease subtilisin-like protease 1by fluorimetric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 994.1, ALogP 3.28, HBA 12, HBD 7, PSA 265.53, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(=O)OCc1ccccc1)[C@@H](C)OCc1ccccc1
InChIKey: PWVCNMWONDIKRP-UQDRVJQASA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum serine protease subtilisin-like protease 1by fluorimetric assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 731.79, ALogP 1.7, HBA 9, HBD 5, PSA 198.1, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(=O)O)[C@@H](C)O
InChIKey: CFPLHMNEXLZOCF-FOXYBHETSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum serine protease subtilisin-like protease 1by fluorimetric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 679.72, ALogP -2.57, HBA 10, HBD 9, PSA 275.22, QED 0.04
Compound (SMILES): Cc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1C2(C)O.Cl
InChIKey: IPBOGOWSWRQBOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 295.34, ALogP 1.64, HBA 2, HBD 3, PSA 101.7, QED 0.55
Compound (SMILES): CCc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1C2(C)O.Cl
InChIKey: DEFMIXNDXBLCFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 309.37, ALogP 1.9, HBA 2, HBD 3, PSA 101.7, QED 0.58
Compound (SMILES): CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O
InChIKey: GURBRQGDZZKITB-VXBMJZGYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Irreversible inhibition of human reticulocyte 15-lipoxygenase-1 by assessed as equilibrium inhibitor constant
Measurement: Ki = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 318.46, ALogP 5.4, HBA 2, HBD 1, PSA 54.37, QED 0.2
Compound (SMILES): CC1(C)CCn2nc(COc3ccccc3)cc2C1=O
InChIKey: SFSIFTHOKXOXHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 270.33, ALogP 3.07, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCC12CCCC2
InChIKey: KOUMIVWSNGUQMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 296.37, ALogP 3.61, HBA 4, HBD 0, PSA 44.12, QED 0.87
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCC1(Cc1ccccc1)Cc1ccccc1
InChIKey: VZOWQQWWSVYJBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 5.52, HBA 4, HBD 0, PSA 44.12, QED 0.39
Compound (SMILES): CC1(c2ccc(F)cc2)CCn2nc(COc3ccccc3)cc2C1=O
InChIKey: SCBKYYJGFWZNRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 350.39, ALogP 4.15, HBA 4, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): COc1ccccc1C1(C)CCn2nc(COc3ccccc3)cc2C1=O
InChIKey: NDYXDJVELNSTTR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 362.43, ALogP 4.02, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): COC1CCCn2nc(COc3ccccc3)cc21
InChIKey: ICSSNRVOONIPGW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 258.32, ALogP 2.94, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): COC1c2cc(COc3ccccc3)nn2CCC1(C)C
InChIKey: YOHZHQKEMBLOFZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.38, ALogP 3.58, HBA 4, HBD 0, PSA 36.28, QED 0.86
Compound (SMILES): c1ccc(OCc2cc3n(n2)CCCC3OCC2CC2)cc1
InChIKey: RGFYBHJHFYVAPG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.39, ALogP 3.72, HBA 4, HBD 0, PSA 36.28, QED 0.82
Compound (SMILES): c1ccc(COC2CCCn3nc(COc4ccccc4)cc32)cc1
InChIKey: GRKBJXUSSNESGO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 4.51, HBA 4, HBD 0, PSA 36.28, QED 0.67
Compound (SMILES): CC1(C)CCn2nc(COc3ccccc3)cc2C1OCc1ccccc1
InChIKey: BMBVKAHOATXQPS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 362.47, ALogP 5.15, HBA 4, HBD 0, PSA 36.28, QED 0.61
Compound (SMILES): OC1CCCn2nc(COc3ccccc3)cc21
InChIKey: CPOYVEGTJKXCDM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.29, ALogP 2.29, HBA 4, HBD 1, PSA 47.28, QED 0.9
Compound (SMILES): CC1(C)CCn2nc(COc3ccccc3)cc2C1O
InChIKey: JMNBTPRXPPRKRR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 272.35, ALogP 2.93, HBA 4, HBD 1, PSA 47.28, QED 0.93
Compound (SMILES): CC1CCn2nc(COc3ccccc3)cc2C1(C)O
InChIKey: IDISEGHPOUWHMF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 272.35, ALogP 2.71, HBA 4, HBD 1, PSA 47.28, QED 0.93
Compound (SMILES): OC1(C(F)(F)F)CCCn2nc(COc3ccccc3)cc21
InChIKey: UTUIZXAVDVJDIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 312.29, ALogP 3.01, HBA 4, HBD 1, PSA 47.28, QED 0.95
Compound (SMILES): CCCCC1(O)CCCn2nc(COc3ccccc3)cc21
InChIKey: YYXIPWJDXIXYED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 300.4, ALogP 3.63, HBA 4, HBD 1, PSA 47.28, QED 0.89
Compound (SMILES): OC1(c2ccccc2)CCCn2nc(COc3ccccc3)cc21
InChIKey: WCGQJQRQKIKLGY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.39, ALogP 3.49, HBA 4, HBD 1, PSA 47.28, QED 0.8
Compound (SMILES): NC1CCCn2nc(COc3ccccc3)cc21
InChIKey: MABXCUBNFHPRFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 2.26, HBA 4, HBD 1, PSA 53.07, QED 0.9
Compound (SMILES): c1ccc(OCc2cc3n(n2)CCCC3NC2CC2)cc1
InChIKey: QIUBOGIYUZGNOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 283.38, ALogP 3.05, HBA 4, HBD 1, PSA 39.08, QED 0.92
Compound (SMILES): c1ccc(OCc2cc3n(n2)CCCC3N2CCOCC2)cc1
InChIKey: YGWIOKFZGOJWKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 313.4, ALogP 2.63, HBA 5, HBD 0, PSA 39.52, QED 0.87
Compound (SMILES): CC(C)N1CCN(C2CCCn3nc(COc4ccccc4)cc32)CC1
InChIKey: DIYRDYBGBSZOCO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.5, ALogP 3.32, HBA 5, HBD 0, PSA 33.53, QED 0.82
Compound (SMILES): c1ccc(NC2CCCn3nc(COc4ccccc4)cc32)cc1
InChIKey: KOIWKNIZKIXSBJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 319.41, ALogP 4.41, HBA 4, HBD 1, PSA 39.08, QED 0.76
Compound (SMILES): c1ccc(CNC2CCCn3nc(COc4ccccc4)cc32)cc1
InChIKey: CPZPQVHIEKHBJM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.44, ALogP 4.09, HBA 4, HBD 1, PSA 39.08, QED 0.74
Compound (SMILES): CC1(C)CCn2nc(COc3ccccc3)cc2C1NCc1ccccc1
InChIKey: FZJBURAIOLVZOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 361.49, ALogP 4.72, HBA 4, HBD 1, PSA 39.08, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)C1CCCn2nc(COc3ccccc3)cc21
InChIKey: SYSOEILIOJHZSZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 347.46, ALogP 4.43, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): Fc1cccc(CNC2CCCn3nc(COc4ccccc4)cc32)c1
InChIKey: BTTNJTKXLSHRFB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 351.43, ALogP 4.23, HBA 4, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): Fc1ccc(CNC2CCCn3nc(COc4ccccc4)cc32)cc1
InChIKey: RBJSYIKURFYWRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 351.43, ALogP 4.23, HBA 4, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): Clc1ccc(CNC2CCCn3nc(COc4ccccc4)cc32)cc1
InChIKey: RXZWAODCFKEIAP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.88, ALogP 4.74, HBA 4, HBD 1, PSA 39.08, QED 0.68
Compound (SMILES): COc1ccc(CNC2CCCn3nc(COc4ccccc4)cc32)cc1
InChIKey: XHMRZQHOLDKOFK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 363.46, ALogP 4.1, HBA 5, HBD 1, PSA 48.31, QED 0.69
Compound (SMILES): c1ccc(OCc2cc3n(n2)CCCC3NCc2cccnc2)cc1
InChIKey: SSYKBDFJEYXLSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.42, ALogP 3.48, HBA 5, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): c1ccc(OCc2cc3n(n2)CCCC3NCc2ccncc2)cc1
InChIKey: YIQPFUPYLOVAHI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 334.42, ALogP 3.48, HBA 5, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): N#Cc1c(O)nc(SCc2c(Cl)cccc2Cl)nc1-c1ccccc1
InChIKey: ATFOXCZQSXAQSV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.28, ALogP 5.32, HBA 5, HBD 1, PSA 69.8, QED 0.48
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1-c1ccccc1
InChIKey: KQZBOUOJJPVBKW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 355.37, ALogP 4.29, HBA 5, HBD 1, PSA 69.8, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1nc(SCc2cccc(F)c2F)nc(-c2ccccc2)c1C#N
InChIKey: VEIJYXBZJLBHIO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.48, ALogP 3.96, HBA 6, HBD 1, PSA 95.74, QED 0.47
Compound (SMILES): CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc(-c2ccccc2)c1C#N
InChIKey: RGWHRJVENAGRJB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.49, ALogP 4.77, HBA 6, HBD 2, PSA 81.83, QED 0.42
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1-c1ccc(Cl)cc1
InChIKey: QMBOIESHMNWSCY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 389.81, ALogP 4.94, HBA 5, HBD 1, PSA 69.8, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(SCc3cccc(F)c3F)nc(O)c2C#N)cc1
InChIKey: ICEJASNZERAFBK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.4, ALogP 4.6, HBA 5, HBD 1, PSA 69.8, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(SCc3cccc(F)c3F)nc(O)c2C#N)cc1
InChIKey: ROZPXEFLRGERGS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 385.4, ALogP 4.3, HBA 6, HBD 1, PSA 79.03, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(-c2nc(SCc3cccc(F)c3F)nc(O)c2C#N)cc1
InChIKey: SHXMDYFDHVOKSU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.45, ALogP 5.08, HBA 6, HBD 1, PSA 79.03, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(SCc3cccc(F)c3F)nc(O)c2C#N)cc1C
InChIKey: UONPDVFBMJHHBB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 399.42, ALogP 4.61, HBA 6, HBD 1, PSA 79.03, QED 0.5
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1-c1ccc(O)cc1
InChIKey: FTQJLHUUJSGNRK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 371.37, ALogP 4, HBA 6, HBD 2, PSA 90.03, QED 0.53
Compound (SMILES): Cc1cccc(-c2nc(SCc3cccc(F)c3F)nc(O)c2C#N)c1
InChIKey: PKCBWQGKMWSQOP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 369.4, ALogP 4.6, HBA 5, HBD 1, PSA 69.8, QED 0.54
Compound (SMILES): Cc1nc(SCc2cccc(F)c2F)nc(O)c1C#N
InChIKey: VTXCMBMATZHHSJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 293.3, ALogP 2.93, HBA 5, HBD 1, PSA 69.8, QED 0.7
Compound (SMILES): CC(C)c1nc(SCc2cccc(F)c2F)nc(O)c1C#N
InChIKey: XXPYFOCNASVVFD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.35, ALogP 3.75, HBA 5, HBD 1, PSA 69.8, QED 0.69
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CCCC1
InChIKey: KONQCJXYAZZYDA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 347.39, ALogP 4.28, HBA 5, HBD 1, PSA 69.8, QED 0.66
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CCC1
InChIKey: TVRKFLDVRHJTON-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 333.36, ALogP 3.89, HBA 5, HBD 1, PSA 69.8, QED 0.68
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CC1
InChIKey: PHHZYKZFEBRXAL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 319.34, ALogP 3.5, HBA 5, HBD 1, PSA 69.8, QED 0.69
Compound (SMILES): CC(C)(C)c1nc(SCc2cccc(F)c2F)nc(O)c1C#N
InChIKey: KAVMSAOLDODQNJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 335.38, ALogP 3.92, HBA 5, HBD 1, PSA 69.8, QED 0.68
Compound (SMILES): CCOC(=O)[C@H]1C[C@@H]1c1nc(SCc2cccc(F)c2F)nc(O)c1C#N
InChIKey: OUKNQYYIJLMZBM-QWRGUYRKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.4, ALogP 3.29, HBA 7, HBD 1, PSA 96.1, QED 0.46
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1[C@H]1C[C@@H]1C(=O)O
InChIKey: CGWUSHFJEIHQNC-IUCAKERBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.35, ALogP 2.81, HBA 6, HBD 2, PSA 107.1, QED 0.62
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1[C@H]1C[C@@H]1CO
InChIKey: KPRILTSMLHRTJO-ZJUUUORDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 349.36, ALogP 2.72, HBA 6, HBD 2, PSA 90.03, QED 0.64
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1[C@H]1C[C@@H]1C(N)=O
InChIKey: IYYFZPWTSMTPBN-IUCAKERBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 362.36, ALogP 2.21, HBA 6, HBD 2, PSA 112.89, QED 0.62
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2)nc1C1CC1
InChIKey: SCMGANIBWSCDMT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 283.36, ALogP 3.22, HBA 5, HBD 1, PSA 69.8, QED 0.69
Compound (SMILES): CC(Sc1nc(O)c(C#N)c(C2CC2)n1)c1ccccc1
InChIKey: NQQRNBOOGIMXDM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 297.38, ALogP 3.78, HBA 5, HBD 1, PSA 69.8, QED 0.69
Compound (SMILES): CC(C)(Sc1nc(O)c(C#N)c(C2CC2)n1)c1ccccc1
InChIKey: XIJWSHQVKGUTRE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 311.41, ALogP 3.96, HBA 5, HBD 1, PSA 69.8, QED 0.68
Compound (SMILES): N#Cc1c(O)nc(CSc2ccccc2)nc1C1CC1
InChIKey: WHKHPKYWQPIIOJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.36, ALogP 3.22, HBA 5, HBD 1, PSA 69.8, QED 0.87
Compound (SMILES): N#Cc1c(O)nc(CSc2cccc(F)c2F)nc1C1CC1
InChIKey: SIFLCNXVVIKIFX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.34, ALogP 3.5, HBA 5, HBD 1, PSA 69.8, QED 0.87
Compound (SMILES): Oc1cc(C2CC2)nc(SCc2cccc(F)c2F)n1
InChIKey: GDQKGVCSBBIFKK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 294.33, ALogP 3.63, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCNC(=O)N1CC2(CCN(CC3CCN(C(=O)OCC)CC3)CC2)c2cccnc21
InChIKey: PVFVHKCDVIMZNW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 429.57, ALogP 2.83, HBA 5, HBD 1, PSA 78.01, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)N(CC)CC)c2ncccc23)CC1
InChIKey: RKFIEBSNVSQAJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 457.62, ALogP 3.57, HBA 5, HBD 0, PSA 69.22, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)NC)c2ncccc23)CC1
InChIKey: ZIXYMMYKROQVQH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.54, ALogP 2.44, HBA 5, HBD 1, PSA 78.01, QED 0.82
Compound (SMILES): CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(N)=O)c2ncccc23)CC1
InChIKey: DZFBYVSNFOUWIN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.51, ALogP 2.18, HBA 5, HBD 1, PSA 92, QED 0.84
Compound (SMILES): CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)N(C)C)c2ncccc23)CC1.O=C(O)/C=C/C(=O)O
InChIKey: PLIHWCCORFZAAL-WLHGVMLRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.57, ALogP 2.79, HBA 5, HBD 0, PSA 69.22, QED 0.74
Compound (SMILES): c1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: AMSXPBLSQAXKBO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 268.3, ALogP 3.11, HBA 6, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): c1coc(-c2nnc3sc(-c4ccncc4)nn23)c1
InChIKey: WRIHWWVEMVAVFF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.29, ALogP 2.51, HBA 7, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): c1cncc(-c2nn3c(-c4ccco4)nnc3s2)c1
InChIKey: XCSQPLIGJMGJLK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 78800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 269.29, ALogP 2.51, HBA 7, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): c1coc(-c2nnc3sc(-c4cnccn4)nn23)c1
InChIKey: UFYLDDGHOARTCT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 270.28, ALogP 1.9, HBA 8, HBD 0, PSA 82, QED 0.55
Compound (SMILES): Cc1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: COYMGKKFDLGQRO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 282.33, ALogP 3.42, HBA 6, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): Cc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1
InChIKey: ZEDMWLCBAKQTSR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 282.33, ALogP 3.42, HBA 6, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: GWJWKNQSECLZPJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 298.33, ALogP 3.12, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(=O)O)[C@@H](C)O
InChIKey: AQGOQBYAZBTQQB-CVYVPXSGSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum serine protease subtilisin-like protease 1by fluorimetric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 551.54, ALogP -2.18, HBA 8, HBD 7, PSA 220.1, QED 0.11