lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cn4ccnc4C)c4ccccc43)CC2)C(C)C)c1
InChIKey: ULSQCYSSRBVLAT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 531.7, ALogP 5.26, HBA 8, HBD 0, PSA 66.45, QED 0.28
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cn4cccn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: KUIPORRXSZLLLT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 517.67, ALogP 4.95, HBA 8, HBD 0, PSA 66.45, QED 0.3
Compound (SMILES): N#Cc1c(NC(=O)C2CC2)nc(-c2ccccc2)nc1-c1ccccc1
InChIKey: DFTKRASYORLXLM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.39, ALogP 4.03, HBA 4, HBD 1, PSA 78.67, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc2c(c1)OCO2
InChIKey: GBQXIYDOPGLBKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 316.32, ALogP 2.99, HBA 6, HBD 1, PSA 94.05, QED 0.78
Compound (SMILES): OC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: PFYHYHZGDNWFIF-BXKVDMCESA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat isomaltase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-MROZADKFSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): O=C1C=CC(=O)N1CCCCc1ccccc1
InChIKey: YLWOUYKFQKAWMC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 229.28, ALogP 1.93, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): Cn1nc2cccc(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)c2n1
InChIKey: RVOUYSFWHUZJPI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8S from human CCK2R
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.37, ALogP 3.16, HBA 6, HBD 1, PSA 97.19, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(Br)cc3)cc1)CC2
InChIKey: ITBQIBAPDGJXGN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 495.42, ALogP 5.32, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cn4ccnc4)c4ccccc43)CC2)C(C)C)c1
InChIKey: KSSZZTROORAABZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 517.67, ALogP 4.95, HBA 8, HBD 0, PSA 66.45, QED 0.3
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N
InChIKey: IXYNEPDHWCPNFE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 342.4, ALogP 4.42, HBA 4, HBD 1, PSA 78.67, QED 0.74
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(NC(=O)c2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: GRVCQAFWQOGHEB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 410.86, ALogP 5.59, HBA 4, HBD 1, PSA 78.67, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccccc1
InChIKey: JMXZSEAMWCKILY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 272.31, ALogP 3.26, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase GLP (951 to 1235 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): OC[C@@H]1NC[C@H](O)[C@H]1O
InChIKey: OQEBIHBLFRADNM-YUPRTTJUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat isomaltase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: IKENXMLOKRBPQR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8S from human CCK2R
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 537.85, ALogP 4.84, HBA 6, HBD 2, PSA 101.05, QED 0.37
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1
InChIKey: FXDLPTVXBDPKOE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 392.41, ALogP 3.57, HBA 4, HBD 2, PSA 103.78, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(Br)c3)cc1)CC2
InChIKey: MCBGDRCVFPXMCN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 495.42, ALogP 5.32, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4c[nH]cn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: GTBORSPXGZQYLC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 517.67, ALogP 5.02, HBA 7, HBD 1, PSA 77.31, QED 0.32
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CC(=O)O)c2)C(=O)N(C2CCCCCC2)c2ccccc21
InChIKey: WWXMQBRXCZTGTK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHO-K1 cells
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 562.67, ALogP 5.46, HBA 5, HBD 2, PSA 127.33, QED 0.41
Compound (SMILES): N#Cc1c(NC(=O)C2CCCC2)nc(-c2ccccc2)nc1-c1ccccc1
InChIKey: LWLBZAAMAPASCS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.44, ALogP 4.81, HBA 4, HBD 1, PSA 78.67, QED 0.72
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(NC(=O)C2CC2)nc1-c1ccccc1
InChIKey: GLJCWVLDRAJSHH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 340.39, ALogP 4.03, HBA 4, HBD 1, PSA 78.67, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)cc1)CC2
InChIKey: ATYXTVKHMLAWBZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells assessed as interference calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 375.47, ALogP 4.63, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIKey: IGXUIJCWJSVVRX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activity at BCRP (unknown origin) expressed in MDCK cells using rhodamine 123 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 389.5, ALogP 4.94, HBA 4, HBD 0, PSA 30.93, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3Br)cc1)CC2
InChIKey: IOPDQFLTYUGXTO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 495.42, ALogP 5.32, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cnccn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: IVZMHEWNZZMPTO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 529.69, ALogP 5.09, HBA 8, HBD 0, PSA 74.41, QED 0.28
Compound (SMILES): Cc1nc(-c2cccc(NC(=O)CN3C(=O)N(CC(=O)C(C)(C)C)c4ccccc4N(C4CCCCC4)C3=O)c2)cs1
InChIKey: CIOVKGNUGVLAMD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHO-K1 cells
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 587.75, ALogP 6.87, HBA 6, HBD 1, PSA 102.92, QED 0.32
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(/N=N/c4ccccc4)cc2)C3=O)c1
InChIKey: ZCTSXRRAYDSUNQ-NVQSTNCTSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed-type inhibition of autotaxin-mediated FS3 hydrolysis by Michaelis-Menten analysis for enzyme-substrate complex
Measurement: Ki = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 490.48, ALogP 5.85, HBA 6, HBD 2, PSA 128.5, QED 0.26
Compound (SMILES): O=C(O)/C=C\C(=O)NCc1ccccc1
InChIKey: BHWGQIYJCMMSNM-SREVYHEPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 205.21, ALogP 0.94, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])cc1)CC2
InChIKey: OZTAZMFFYFNCJK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 521.57, ALogP 4.48, HBA 8, HBD 1, PSA 112.4, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccnc4ccccc34)cc1)CC2
InChIKey: IXNDLQJURAGSQH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 467.57, ALogP 5.11, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccnc4)c4ccccc43)CC2)C(C)C)c1
InChIKey: DZBPCCBNAIHNNJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 528.7, ALogP 5.69, HBA 7, HBD 0, PSA 61.52, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CCCC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)C(=O)N(C2CCCCC2)c2ccccc21
InChIKey: RLKUXRWOAPPZQB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHO-K1 cells
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 602.69, ALogP 5.57, HBA 7, HBD 2, PSA 148.92, QED 0.33
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1C3
InChIKey: DBEYVIGIPJSTOR-FHWLQOOXSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 379.46, ALogP 2.94, HBA 3, HBD 1, PSA 65.64, QED 0.82
Compound (SMILES): CC(C)C(=O)Nc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1
InChIKey: HXIDASJJPDIVQR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 342.4, ALogP 4.28, HBA 4, HBD 1, PSA 78.67, QED 0.77
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)C4c5ccccc5Oc5ccccc54)CC3)nc21
InChIKey: MXISJWFXBBXOJB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed-type inhibition of autotaxin-mediated FS3 hydrolysis by Michaelis-Menten analysis for enzyme-substrate complex
Measurement: Ki = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 570.63, ALogP 2.97, HBA 9, HBD 2, PSA 129.89, QED 0.35
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1
InChIKey: QEJZMMQJUXSSHX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.52, ALogP 5.09, HBA 3, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC
InChIKey: DFMNNXQUFBLCJT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 476.57, ALogP 4.57, HBA 6, HBD 1, PSA 69.26, QED 0.49
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccs4)c4ccccc43)CC2)C(C)C)c1
InChIKey: ACRZXWBNBSPSQH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 533.74, ALogP 6.36, HBA 7, HBD 0, PSA 48.63, QED 0.24
Compound (SMILES): CNc1cccc(NC(=O)CN2C(=O)N(CC(=O)C(C)(C)C)c3ccccc3N(C3CCCCC3)C2=O)c1
InChIKey: GKODGPCMRMTNFB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 519.65, ALogP 5.48, HBA 5, HBD 2, PSA 102.06, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)C(=O)N(C2CCCCC2)c2ccccc21
InChIKey: AIQFACLFKVFQQI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHO-K1 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 574.64, ALogP 4.78, HBA 7, HBD 2, PSA 148.92, QED 0.41
Compound (SMILES): N#Cc1c(NC(=O)C2CCCC2)nc(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: QFNSOUDLGDVTFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of CPA-induced decrease in forskolin-stimulated cAMP production by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.45, ALogP 4.54, HBA 6, HBD 1, PSA 97.13, QED 0.68
Compound (SMILES): N#Cc1c(N)nc(-c2ccccc2)nc1-c1ccccc1
InChIKey: RVAUJCJDJMOIOL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 272.31, ALogP 3.26, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): N#Cc1c(N)nc(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: PKLPFRFGIRKENP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 316.32, ALogP 2.99, HBA 6, HBD 1, PSA 94.05, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2)CC1
InChIKey: GMMMLQZLHXIAPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at 5HT1A receptor
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 529.62, ALogP 3.75, HBA 7, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: SQERRIVHBWCION-IWGRKNQJSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal His6-tagged GGPPS Y246D mutant expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 448.48, ALogP 6.2, HBA 2, HBD 4, PSA 115.06, QED 0.21
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3cccc([N+](=O)[O-])c3)n2)ccc1O
InChIKey: CPOCVIRWKYNKLB-JMQWPVDRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 485.5, ALogP 5.55, HBA 8, HBD 2, PSA 119.88, QED 0.25
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccc(OC)cc2)CC1
InChIKey: DBJFBHNMHQIBDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at 5HT1A receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 573.67, ALogP 4.15, HBA 8, HBD 1, PSA 88.93, QED 0.29
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCc3nc4ccc(F)cc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: XITNJWUZFRCEAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at 5HT1A receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccccc3)n2)ccc1O
InChIKey: QUOCIDQIFWYHLB-QHKWOANTSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of autophosphorylated alphaCaMK2 using GST-NR2A as substrate incubated for 1 min prior to substrate addition measured after 1 min
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 440.5, ALogP 5.64, HBA 6, HBD 2, PSA 76.74, QED 0.39
Compound (SMILES): C[C@@H]1N[C@H](C(=O)N(C)CC#N)C[C@@H]1C(=O)N(C)C
InChIKey: WSSUDCNBWLNBBU-GUBZILKMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP -0.58, HBA 4, HBD 1, PSA 76.44, QED 0.68
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3cc(F)ccc3c(=O)n2-c2ccc(OC)cc2)CC1
InChIKey: OBUBLVFQIMPZAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at 5HT1A receptor
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 573.67, ALogP 4.15, HBA 8, HBD 1, PSA 88.93, QED 0.29
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2Cl)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1
InChIKey: KVQXSHGOFAZRHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor by radioligand binding assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 534.04, ALogP 4.4, HBA 6, HBD 1, PSA 70.47, QED 0.36
Compound (SMILES): COc1cc(Nc2nn3c(N[C@H](CO)Cc4cccnc4)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1
InChIKey: KEUKMRIEUDIXLY-SFHVURJKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc in COS7 cells by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.56, ALogP 2.88, HBA 10, HBD 4, PSA 148.92, QED 0.24
Compound (SMILES): COc1cc(Nc2nn3c(N[C@H](CO)Cc4c[nH]c5ccccc45)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1
InChIKey: DCEQSZVKUPSCQE-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc in COS7 cells by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 541.61, ALogP 3.96, HBA 9, HBD 5, PSA 151.82, QED 0.17
Compound (SMILES): COc1cc(Nc2nn3c(N[C@H](CO)Cc4ccccc4)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1
InChIKey: HVKVREKLPAMYHA-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc in COS7 cells by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.58, ALogP 3.48, HBA 9, HBD 4, PSA 136.03, QED 0.24
Compound (SMILES): Fc1ccc(-c2cncc(C3CC4CCC3N4)c2)cc1
InChIKey: DQRUGLBIIAFVGG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): Clc1ccc(-c2cncc(C3CC4CCC3N4)c2)cc1
InChIKey: PBZKITRBPZIVFA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3C)cc1
InChIKey: MLUSWPORPIZRAF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha activity
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 451.56, ALogP 5.81, HBA 5, HBD 1, PSA 77.76, QED 0.31
Compound (SMILES): O=C(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1
InChIKey: YBKCQCAJYCNQFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at 5HT1A receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 567.59, ALogP 4.76, HBA 6, HBD 1, PSA 70.47, QED 0.31
Compound (SMILES): COc1cc(Nc2nn3c(N[C@@H](CO)C(C)C)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1
InChIKey: RKZGRKFZKLGNHH-SFHVURJKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc in COS7 cells by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.53, ALogP 2.9, HBA 9, HBD 4, PSA 136.03, QED 0.37
Compound (SMILES): O=C(NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccccc1
InChIKey: DBWKEBCQXCVXLS-NSOVKSMOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 464.58, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)O
InChIKey: WXUQGIGEEDNHIW-BZSNNMDCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P09610
Assay: Inhibition of Syrian hamster HMGR
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 562.58, ALogP -2.67, HBA 8, HBD 7, PSA 237.33, QED 0.12
Compound (SMILES): NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)O
InChIKey: NLYXJKKWVSCTSP-ULQDDVLXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P09610
Assay: Inhibition of Syrian hamster HMGR
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 548.55, ALogP -3.06, HBA 8, HBD 7, PSA 237.33, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)O
InChIKey: FNGWWCBQTADYCY-KKUMJFAQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 27280 nM (pChEMBL 4.559999942779541)
Descriptors: MW 528.56, ALogP -2.87, HBA 8, HBD 7, PSA 237.33, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NCC(=O)O
InChIKey: JWBSOWVZSDHJSP-IOFRSVQKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P09610
Assay: Inhibition of Syrian hamster HMGR
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 534.57, ALogP -3.15, HBA 8, HBD 7, PSA 220.26, QED 0.14
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: LSBYSFJBFKEHKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at 5HT1A receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.65, ALogP 4.22, HBA 6, HBD 1, PSA 70.47, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)O
InChIKey: SKODABHETMRRBC-IHRRRGAJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 22310 nM (pChEMBL 4.650000095367432)
Descriptors: MW 514.54, ALogP -3.26, HBA 8, HBD 7, PSA 237.33, QED 0.12
Compound (SMILES): Cc1ccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1C
InChIKey: NAMNOFGNKOBCKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 495.63, ALogP 3.83, HBA 6, HBD 1, PSA 70.47, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3O)c2)cc1
InChIKey: ARMUMDQSBHKWPS-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 440.46, ALogP 5.39, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): C=CCN1C[C@@H]2[C@@H](c3ccccc3)CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1
InChIKey: NHSCFHJJYJIBGA-OYUWMTPXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]C1-977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 431.62, ALogP 4.79, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3CCCCCC(=O)O)cc1
InChIKey: VBZUXBDEBKCFMN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha in TPA-stimulated intact human platelets assessed as liberation of arachidonic acid after 60 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 551.68, ALogP 6.91, HBA 6, HBD 2, PSA 115.06, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)[C@@H](C)O
InChIKey: FYPRIKVHHVQETD-COJSNBRMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P09610
Assay: Inhibition of Syrian hamster HMGR
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 500.55, ALogP -3.35, HBA 8, HBD 7, PSA 220.26, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(F)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: HREKBPJJOGCVRC-RPZXMPESSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 482.51, ALogP -0.22, HBA 6, HBD 6, PSA 187.92, QED 0.22
Compound (SMILES): C=CCN1C[C@@H]2[C@H](c3ccccc3)CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1
InChIKey: NHSCFHJJYJIBGA-GMQQYTKMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]C1-977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 431.62, ALogP 4.79, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): Oc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1
InChIKey: WXHYWPFNNWXWSR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.36, ALogP 4.45, HBA 5, HBD 3, PSA 78.27, QED 0.52
Compound (SMILES): CCCN1C[C@@H]2[C@H](c3ccccc3)CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1
InChIKey: YNPJXHDZWVQOGL-GMQQYTKMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]C1-977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.64, ALogP 5.01, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): C/C(=C/C(=O)c1ccccc1)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: GGUVRMBIEPYOKL-WMVCGJOFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-tagged PPARgamma chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 510.59, ALogP 5.64, HBA 6, HBD 2, PSA 101.66, QED 0.19
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3CC(=O)O)cc1
InChIKey: SWALSXUCDZPJJX-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha in TPA-stimulated intact human platelets assessed as liberation of arachidonic acid after 60 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 495.57, ALogP 5.35, HBA 6, HBD 2, PSA 115.06, QED 0.26
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3CCCC(=O)O)cc1
InChIKey: XAQCIWGNLDLTPI-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha in TPA-stimulated intact human platelets assessed as liberation of arachidonic acid after 60 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 523.63, ALogP 6.13, HBA 6, HBD 2, PSA 115.06, QED 0.19
Compound (SMILES): C=CCN1C[C@H]2C(c3ccccc3)=CC[C@@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1
InChIKey: ZFAQQXRBRPIUKC-VPUSJEBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.61, ALogP 4.7, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CCN(CC)c1ccc2nc3c4cc(OCCCC(=O)O)ccc4c(=O)cc-3oc2c1
InChIKey: JQFPIXQCNKMBQH-UHFFFAOYSA-N
Target: Sterol carrier protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P22307
Assay: Binding affinity to site 2 of human mature SCP2
Measurement: Kd = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 420.47, ALogP 4.54, HBA 6, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): C=CCN1C[C@@H]2C(c3ccccc3)=CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1
InChIKey: ZFAQQXRBRPIUKC-AHKZPQOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]C1-977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.61, ALogP 4.7, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: MPMKLCJBYXJDSM-RPZXMPESSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P09610
Assay: Inhibition of Syrian hamster HMGR
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 480.52, ALogP -0.66, HBA 7, HBD 7, PSA 208.15, QED 0.19
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2)CC1
InChIKey: KOJCGDRJEPIJRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at 5HT1A receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 543.64, ALogP 4.14, HBA 7, HBD 1, PSA 79.7, QED 0.32
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCc3nc4cc(F)ccc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: JLBUARJMJJDHRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at 5HT1A receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C\CC(CC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: FNYHAYNWVHCDNF-GDNBJRDFSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FDPS expressed in BL21 gold bacteria
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.36, ALogP 4.48, HBA 2, HBD 4, PSA 115.06, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: SZNGISRDKLUUNN-YLXLXVFQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 52670 nM (pChEMBL 4.28000020980835)
Descriptors: MW 430.5, ALogP -0.56, HBA 6, HBD 6, PSA 187.92, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: ZEDFYFVAXSGTGU-RPZXMPESSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P09610
Assay: Inhibition of Syrian hamster HMGR
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 480.52, ALogP -0.66, HBA 7, HBD 7, PSA 208.15, QED 0.19
Compound (SMILES): COc1cc(C=C(C(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: UBAXBJGMRVTJRB-LUZURFALSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Wild type ABL (unknown origin)
Measurement: IC50 = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 502.52, ALogP 4.78, HBA 8, HBD 3, PSA 122.52, QED 0.21
Compound (SMILES): CC(C)=CCC(CC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: RVXKJZPVVOOYLJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FDPS expressed in BL21 gold bacteria
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.24, ALogP 2.75, HBA 2, HBD 4, PSA 115.06, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: WLJWJOQWLPAHIE-YLXLXVFQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P09610
Assay: Inhibition of Syrian hamster HMGR
Measurement: IC50 = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 430.5, ALogP -0.56, HBA 6, HBD 6, PSA 187.92, QED 0.22
Compound (SMILES): CN(C)C[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KPHJNBVLBNSCSL-OAXCLTTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 4279 nM (pChEMBL 5.369999885559082)
Descriptors: MW 388.47, ALogP 0.61, HBA 9, HBD 3, PSA 108.56, QED 0.68
Compound (SMILES): COc1ccc(O[C@@H]2CCN(c3ncnc4cc(OC)c(OC)cc34)C2)cc1OC
InChIKey: LEVUGPXUDZVOIL-OAHLLOKOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 411.46, ALogP 3.32, HBA 8, HBD 0, PSA 75.17, QED 0.59
Compound (SMILES): Cc1cccnc1C#Cc1ccc(S(C)(=O)=O)cc1
InChIKey: NZHNYRIYMSYVMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.34, ALogP 2.19, HBA 3, HBD 0, PSA 47.03, QED 0.75
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)c(C4CC4)c3)c(I)c2)N1
InChIKey: HFNOBCLNQQFRAY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human TRbeta receptor
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 590.15, ALogP 4.02, HBA 4, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)N1
InChIKey: HRXNUIDRDQCOBI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human TRbeta receptor
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 550.09, ALogP 3.14, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: LPSYBPXEZGCRHK-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 28440 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.34, ALogP 2.89, HBA 5, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): CCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: VAVUZZKKXHPBEZ-STZQEDGTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 346.56, ALogP 5.56, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1
InChIKey: NRQIPDCRWJKDSJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(C#Cc2cccnc2)cc1
InChIKey: LIQIAGAWOFOYKG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CC(=O)NC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HZBKHRPHVFUPEY-OAXCLTTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.46, ALogP 0.18, HBA 9, HBD 4, PSA 134.42, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1O)CCc1ccc-2c(O)c1
InChIKey: JMKSVONWZFVEAI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 424.5, ALogP 6.15, HBA 4, HBD 3, PSA 69.92, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(C#Cc2cccnc2)c1
InChIKey: TWNBFYCRGGZRDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CS(=O)(=O)c1cccc(C#Cc2ccncc2)c1
InChIKey: QXVFOSASOGEQBR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): c1ccc(CNc2nc3ccccc3n3nc(-c4ccco4)nc23)cc1
InChIKey: RFUPSPDFADZHEL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.37, ALogP 4.15, HBA 6, HBD 1, PSA 68.25, QED 0.53
Compound (SMILES): Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: YACYREUICRMBGB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 251.25, ALogP 2.12, HBA 6, HBD 1, PSA 82.24, QED 0.56
Compound (SMILES): c1ccc(Nc2nc3ccccc3n3nc(-c4ccco4)nc23)cc1
InChIKey: OILYUROBYHVERI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 327.35, ALogP 4.28, HBA 6, HBD 1, PSA 68.25, QED 0.54
Compound (SMILES): Cc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: LOFMSGBJMJLFHW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human TRbeta receptor
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 564.12, ALogP 3.45, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CCc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: HCNAVNKQMIVZML-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human TRbeta receptor
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 578.14, ALogP 3.71, HBA 4, HBD 3, PSA 87.66, QED 0.37
Compound (SMILES): COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: UPYGSQPRAHMDPD-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 22860 nM (pChEMBL 4.639999866485596)
Descriptors: MW 429.31, ALogP 2.5, HBA 5, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): COc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: XWCKALNSQFREFM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human TRbeta receptor
Measurement: Kd = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 580.12, ALogP 3.15, HBA 5, HBD 3, PSA 96.89, QED 0.37
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccoc2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: ODCIIESFMJONKX-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 430.5, ALogP 3.38, HBA 6, HBD 3, PSA 117.87, QED 0.19
Compound (SMILES): CCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: RSOWKGHGGWKLRF-DUXKGJEZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 332.53, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): CCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: VIGWEDJLUIAROG-NSISKUIASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 1782 nM (pChEMBL 5.75)
Descriptors: MW 318.5, ALogP 4.78, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): Cc1cccnc1C#Cc1ccccc1S(C)(=O)=O
InChIKey: LFQPWZLFQKDVHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 271.34, ALogP 2.19, HBA 3, HBD 0, PSA 47.03, QED 0.75
Compound (SMILES): CS(=O)(=O)c1cccc(C#Cc2ccccn2)c1
InChIKey: HEAFZXABQFXKMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73