lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Cl)cc2)cc1
InChIKey: QNYNFUREPOMYSY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 416.29, ALogP 5.21, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-LUJOEAJASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(CCc1ccc(COc2ccccc2)cc1)c1ncco1
InChIKey: RZMDLMIOVIZEME-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 307.35, ALogP 4.07, HBA 4, HBD 0, PSA 52.33, QED 0.62
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(OC(F)(F)F)c4onc(N)c34)cc2)c1
InChIKey: SKANDNUVNSHDDS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 460.39, ALogP 6.07, HBA 5, HBD 3, PSA 102.41, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cc(Cl)cc5Cl)c5nc6ccccc6n5c4n3)cc2)CC1
InChIKey: LSUOLDVCRALNRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 605.92, ALogP 6.04, HBA 9, HBD 1, PSA 83.59, QED 0.26
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-UZVSRGJWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(Oc4ccccc4)cc3)o2)n1
InChIKey: OBWHVJOVCOXSAT-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.42, ALogP 5.04, HBA 6, HBD 1, PSA 102.52, QED 0.4
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCCN4CCCCC4)cc3)nc2n2c3ccccc3nc12
InChIKey: HHFKFLKVLVSVDO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 573.7, ALogP 6.2, HBA 9, HBD 1, PSA 89.58, QED 0.22
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCCN1CCN(C)CC1
InChIKey: XIAPVNDAOMFCDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 618.74, ALogP 4.97, HBA 11, HBD 1, PSA 102.05, QED 0.23
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCCN1CCN(C)CC1
InChIKey: IOGHGRWQKSUBIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 648.77, ALogP 4.98, HBA 12, HBD 1, PSA 111.28, QED 0.2
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(C)c4onc(N)c34)cc2)c1
InChIKey: MQVDSHJTABUFES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 390.42, ALogP 5.48, HBA 4, HBD 3, PSA 93.18, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: MIDUFBKQPOWGMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.4, ALogP 5.03, HBA 4, HBD 3, PSA 93.18, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: DATLJQNYXBSTFB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 392.85, ALogP 5.68, HBA 4, HBD 3, PSA 93.18, QED 0.42
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCN1CCOCC1
InChIKey: NBCNLDUNNGODFI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 621.7, ALogP 4.67, HBA 12, HBD 1, PSA 117.27, QED 0.24
Compound (SMILES): O=[N+]([O-])OCCCNCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NJRCJWGDCROWEJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE by Ellman's assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 372.47, ALogP 3.49, HBA 6, HBD 2, PSA 89.32, QED 0.36
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC#N)CC[C@@H]12
InChIKey: NTSPHKOMJMBWOU-NNKXXINSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 404.53, ALogP 3.66, HBA 5, HBD 1, PSA 102.41, QED 0.82
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: KXGVEGMKQFWNSR-LLQZFEROSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): N#Cc1cnc(C(=O)CCc2ccc(Oc3ccccc3)cc2)o1
InChIKey: ITSLQBGAWSNDGU-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.33, ALogP 4.15, HBA 5, HBD 0, PSA 76.12, QED 0.64
Compound (SMILES): O=C(O)c1cnc(C(=O)CCc2ccc(Oc3ccccc3)cc2)o1
InChIKey: RZKQXHCTXFUAPZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 337.33, ALogP 3.98, HBA 5, HBD 1, PSA 89.63, QED 0.66
Compound (SMILES): O=C(O)c1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1
InChIKey: JWWVJILWRVKQOD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 321.33, ALogP 3.86, HBA 4, HBD 1, PSA 80.4, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)nc2n2c3ccccc3nc12
InChIKey: ATAXRSLEVBMIFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 592.68, ALogP 4.71, HBA 10, HBD 1, PSA 92.82, QED 0.29
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)c12
InChIKey: HANPZZPJLVHAHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.37, ALogP 5.62, HBA 5, HBD 3, PSA 102.41, QED 0.39
Compound (SMILES): Fc1cccc(Cl)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIKey: WVNNQKBSDUJVPA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 346.79, ALogP 6.33, HBA 1, HBD 1, PSA 28.68, QED 0.35
Compound (SMILES): O=C(CCc1ccc(Oc2ccccc2)cc1)c1ncco1
InChIKey: LLQSCQSWBWHWLL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 293.32, ALogP 4.28, HBA 4, HBD 0, PSA 52.33, QED 0.64
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncco1
InChIKey: RKXYRLSZCAAEPX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 277.32, ALogP 4.16, HBA 3, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCCN(C)C)cc3)nc2n2c3ccccc3nc12
InChIKey: BKTRPBNJGGQIDR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 533.64, ALogP 5.27, HBA 9, HBD 1, PSA 89.58, QED 0.27
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCN1CCN(C)CC1
InChIKey: UOOYLPNPSPMGPL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 604.72, ALogP 4.58, HBA 11, HBD 1, PSA 102.05, QED 0.27
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCN1CCN(C)CC1
InChIKey: SEBJMEOEEFXHFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 634.74, ALogP 4.59, HBA 12, HBD 1, PSA 111.28, QED 0.24
Compound (SMILES): O=c1[nH]ccc2c3[nH]c(-c4ccccc4Cl)nc3c3ccc(F)cc3c12
InChIKey: JYYPZVBYHBGFJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.78, ALogP 5.02, HBA 2, HBD 2, PSA 61.54, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SMEROWZSTRWXGI-WFVDQZAMSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cccc(-c3nnn[nH]3)n2)o1
InChIKey: DJSDSCYFHLFABO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH at pH 9
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.46, ALogP 4.29, HBA 7, HBD 1, PSA 110.45, QED 0.31
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCN(C)C)cc3)nc2n2c3ccccc3nc12
InChIKey: MRZJQHJHMLBKTE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 519.61, ALogP 4.88, HBA 9, HBD 1, PSA 89.58, QED 0.32
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1N1CCN(C)CC1
InChIKey: WZMNAAQWSDHSHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 560.66, ALogP 4.7, HBA 10, HBD 1, PSA 92.82, QED 0.32
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: SCTZUZTYRMOMKT-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of voltage-gated Na channel 1.6 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.34, ALogP 3.78, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
InChIKey: FCQRLHQHKFKTQE-HCTDMSSWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of human USP2A (258 to 605 residues) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 418.62, ALogP 6.08, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12
InChIKey: BHJJWVDKNXABFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 530.64, ALogP 4.69, HBA 9, HBD 1, PSA 83.59, QED 0.35
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OC
InChIKey: OSSISQQUQBLCRH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 522.57, ALogP 4.97, HBA 10, HBD 1, PSA 104.8, QED 0.33
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12
InChIKey: HBQCSNGUYNULNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.81, ALogP 5.51, HBA 4, HBD 3, PSA 93.18, QED 0.43
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: PGKMOUOGPCFQTK-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]domperidone from dopamine D2 receptor high binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 309.41, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: NTHMDFGHOCNNOE-ZJUUUORDSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KPI8
Assay: Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-1 production assessed as inhibition of light induction in quorum-sensing Vibrio harveyi BB120 by luminescence induction assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 293.4, ALogP 0.7, HBA 6, HBD 3, PSA 91.06, QED 0.77
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: QBINMYSOQKXQQY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.37, ALogP 5.74, HBA 4, HBD 3, PSA 93.18, QED 0.4
Compound (SMILES): ClC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1
InChIKey: SEFWYTXTKMMUEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.85, ALogP 4.42, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: XOOCFOXUQTWFFJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.39, ALogP 5.17, HBA 4, HBD 3, PSA 93.18, QED 0.46
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AXDXVEYHEODSPN-HVATVPOCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of 1,25-dihydroxyvitamin D3-induced SRC1 coactivator peptide recruitment after 16 hrs by luciferase reporter gene based two hybrid assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.65, ALogP 5.33, HBA 4, HBD 2, PSA 100.9, QED 0.52
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPKLZQLYODPWTM-LVVAJZGHSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): Oc1ccc2[nH]ccc2c1
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupole mass spectrometry
Measurement: IC50 > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 133.15, ALogP 1.87, HBA 1, HBD 2, PSA 36.02, QED 0.57
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIKey: YCGPRRDWIJIAAM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 430.36, ALogP 5.88, HBA 4, HBD 3, PSA 93.18, QED 0.35
Compound (SMILES): COc1cc2c3c(c1)-c1c(O)cccc1C[C@H]3N(C)CC2
InChIKey: UGNGRDRWDHJJJI-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 281.36, ALogP 3.15, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)c12
InChIKey: TZOUNCJSFSDDCR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.36, ALogP 4.86, HBA 4, HBD 3, PSA 93.18, QED 0.49
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c12
InChIKey: AFNHHLILYQEHKK-BDAKNGLRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Equilibrium binding affinity to human PNP His257Gly mutant
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 264.29, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.57
Compound (SMILES): O=C(CO[N+](=O)[O-])NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FWBFWRIDEUVUDF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE by Ellman's assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 358.4, ALogP 2.24, HBA 6, HBD 2, PSA 106.39, QED 0.43
Compound (SMILES): O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: DCYGAPKNVCQNOE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92570
Assay: Inverse agonist activity at human NOR-1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.35, ALogP 4.11, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(-c2cccc(-c3nnn[nH]3)n2)o1
InChIKey: GHJDYBSUAPPIGA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 452.47, ALogP 4.31, HBA 8, HBD 1, PSA 119.68, QED 0.33
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)c(Cl)c1O
InChIKey: UPNYTTDLLBLJGJ-VIZOYTHASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full length human ERalpha receptor expressed in human HEC-1 cells assessed as (ERE)2-pS2-luc reporter gene transcriptional activity
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 263.68, ALogP 3.23, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): N#Cc1c(-c2ccc(O)cc2)ccc(/C=N/O)c1O
InChIKey: WMXJVMZHYLVNJK-LZYBPNLTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 254.25, ALogP 2.44, HBA 5, HBD 3, PSA 96.84, QED 0.44
Compound (SMILES): Cc1c(-c2ccc(O)cc2)ccc(/C=N/O)c1O
InChIKey: LOEOTKPIKIUVAL-OVCLIPMQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 243.26, ALogP 2.88, HBA 4, HBD 3, PSA 73.05, QED 0.43
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: DHSKSBMVWDEGIA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.36, ALogP 5.88, HBA 4, HBD 3, PSA 93.18, QED 0.35
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: DLPARMNJOHFOLU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 372.43, ALogP 5.34, HBA 4, HBD 3, PSA 93.18, QED 0.45
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XBSQTYHEGZTYJE-OETIFKLTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of 1,25-dihydroxyvitamin D3-induced SRC1 coactivator peptide recruitment after 16 hrs by luciferase reporter gene based two hybrid assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.63, ALogP 4.62, HBA 3, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)n1
InChIKey: WEPRXBHWRJTPCH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 428.44, ALogP 4.83, HBA 6, HBD 1, PSA 102.52, QED 0.38
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)c12
InChIKey: WTKBNSXDRANLNB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 428.37, ALogP 5.62, HBA 5, HBD 3, PSA 102.41, QED 0.39
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: SFNDRKNZETUTKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 344.37, ALogP 4.72, HBA 4, HBD 3, PSA 93.18, QED 0.5
Compound (SMILES): N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3ccccc3c2[nH]1
InChIKey: BVFLHOOKHPFDCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.82, ALogP 5.93, HBA 3, HBD 1, PSA 76.26, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: TP_TRANSPORTER: competitive inhibition of Taurocholate uptake in membrane vesicles prepared from High Five cells infected with the ABCB11 baculovirus
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 465.63, ALogP 2.56, HBA 5, HBD 5, PSA 127.09, QED 0.41
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncc(-c2cccc(-c3nnn[nH]3)n2)o1
InChIKey: XLRBLRVHHMWTKC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 422.45, ALogP 4.4, HBA 7, HBD 1, PSA 110.45, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)noc12
InChIKey: PATGADWTCHRVOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 442.4, ALogP 5.75, HBA 5, HBD 3, PSA 102.41, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c2c(N)noc12
InChIKey: UQHQUPSFNPQLNI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
InChIKey: SXSIVJXOXSHKPK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.36, ALogP 4.86, HBA 4, HBD 3, PSA 93.18, QED 0.49
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC18:1 as substrate extracted from HEK293 cells preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate analysis
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): O=C(O)c1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1
InChIKey: UCEFMBAVESDXLY-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 351.36, ALogP 3.77, HBA 5, HBD 1, PSA 89.63, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1
InChIKey: DLYHIJZSZUMFEL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 358.4, ALogP 5.03, HBA 4, HBD 3, PSA 93.18, QED 0.48
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: KENMZDPHYLZVEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 378.82, ALogP 5.37, HBA 4, HBD 3, PSA 93.18, QED 0.45
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CCC)c1=O
InChIKey: FIQGIOAELHTLHM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against human adenosine A3 receptor expressed in HEK cells in presence of [125]IAB-MECA or [125I]IABA radioligand.
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 428.49, ALogP 0.83, HBA 8, HBD 3, PSA 137.03, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: AWDRATDZQPNJFN-VAYUFCLWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 Y89A mutant expressed in HEK293 cells assessed as rise in intracellular cAMP level incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against VDR-LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of VDR agonist LG190178-induced SRC2-3 coactivator peptide recruitment after 30 mins by fluorescence polarization assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 483.72, ALogP 4.43, HBA 4, HBD 3, PSA 103.7, QED 0.46
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)c1cc(C(=O)c2nc3ccccc3s2)c(O)c(O)c1O
InChIKey: CYBLECRKSFPWGB-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to human Bcl-xL protein by fluorescence polarization assay
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 483.5, ALogP 5.67, HBA 8, HBD 3, PSA 116.95, QED 0.21
Compound (SMILES): N#Cc1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1
InChIKey: VYTMHGLYHLPDFE-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 332.36, ALogP 3.94, HBA 5, HBD 0, PSA 76.12, QED 0.61
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)c1cc(C(=O)c2cccc3ccccc23)c(O)c(O)c1O
InChIKey: PZNPHSABNYIWKY-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to human Bcl-xL protein by fluorescence polarization assay
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 476.48, ALogP 6.21, HBA 6, HBD 3, PSA 104.06, QED 0.2
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(OCCN4CCOCC4)c4onc(N)c34)cc2)c1
InChIKey: YRDYSQQOGNXODJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 505.55, ALogP 4.88, HBA 7, HBD 3, PSA 114.88, QED 0.33
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: VGYASWDHSIVABN-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.42, ALogP 4.92, HBA 5, HBD 1, PSA 93.29, QED 0.44
Compound (SMILES): COC(=O)c1c(C)cc(O)cc1O
InChIKey: NCCWCZLEACWJIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChe (unknown origin) incubated for 0.25 hrs by DTNB-reagent based Ellman's method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 182.18, ALogP 1.19, HBA 4, HBD 2, PSA 66.76, QED 0.64
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
InChIKey: QDKLRKZQSOQWJQ-AKAMJVKKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cell microsomal membrane using pGH2 as substrate pretreated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 602.81, ALogP 8.91, HBA 6, HBD 3, PSA 111.9, QED 0.08
Compound (SMILES): Cl.NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OMMOSRLIFSCDBL-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 340.88, ALogP 3.29, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FMIMFCRXYXVFTA-FUAOEXFOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase in activated macrophages
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 454.7, ALogP 7.44, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MIJYXULNPSFWEK-KDQGZELNSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIKey: KGPAYJZAMGEDIQ-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.45, ALogP 3.49, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: AEQDJSLRWYMAQI-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cc(OCc4ccccc4)ccc23)C1(C)C
InChIKey: XIOGJRJKCCIQNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.62, ALogP 5.42, HBA 5, HBD 0, PSA 43.7, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SDQCGYICPSEQGF-KMSCUOMXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 835.97, ALogP -0.38, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): CCn1c(SCc2ccc(OC)cc2)nnc1-c1ccncc1
InChIKey: OCSFKRCNTJAHRX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.43, ALogP 3.66, HBA 6, HBD 0, PSA 52.83, QED 0.65
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccc(OCc4ccccc4)cc23)C1(C)C
InChIKey: RFPBUBXFEAZKGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.62, ALogP 5.42, HBA 5, HBD 0, PSA 43.7, QED 0.42
Compound (SMILES): COc1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CCN3CCOCC3)c2c1
InChIKey: AMKZZDIDSQZZBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 3.85, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IRIFESWSRQBRPW-CKWXOEDFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1092.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LWOMHJBSXPGKKS-REAJPLCASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1078.12
Compound (SMILES): COc1cccc(-c2oc3ccccc3c(=O)c2O)c1
InChIKey: GYLGASXCHFNKHD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1
InChIKey: GYOWORZEZSLHIN-NATPVWCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 956.16, ALogP 3, HBA 9, HBD 8, PSA 248.16, QED 0.05
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: LYFBDMFXIXDJSD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 432.48, ALogP 4.57, HBA 6, HBD 1, PSA 78.91, QED 0.41
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(CCO)C(C)(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: GLCMDXVOFNDXMC-DISLKRJHSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 547.65, ALogP 2.35, HBA 10, HBD 3, PSA 142.83, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NCC(F)(F)F)cccc4c3)c2cc1OC
InChIKey: RBZINWUMPZNWCZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 456.42, ALogP 5.49, HBA 5, HBD 1, PSA 69.68, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CCCC5)cccc4c3)c2cc1OC
InChIKey: KEGATCOFPMKYRA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 442.52, ALogP 5.87, HBA 5, HBD 1, PSA 69.68, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5(C)CC5)cccc4c3)c2cc1OC
InChIKey: IZZAJZCFAZXNDC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.49, ALogP 5.48, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CCC5)cccc4c3)c2cc1OC
InChIKey: BYYYCNUDMZSOGS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 428.49, ALogP 5.48, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cccc(O)c23)C1(C)C
InChIKey: BRXJBOGZEFKWPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): COc1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CCN1CCOCC1
InChIKey: LXIGKLBRCLUENK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 3.85, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(S(C)(=O)=O)ccc23)C1(C)C
InChIKey: SSCUOGWLEYLSCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.57, ALogP 4.34, HBA 5, HBD 0, PSA 65.37, QED 0.68
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(C(F)(F)F)ccc23)C1(C)C
InChIKey: JENDDWCJIPEZSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.48, ALogP 5.95, HBA 3, HBD 0, PSA 31.23, QED 0.59
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC(C)C)cccc4c3)c2cc1OC
InChIKey: REKQXOMQYIHNKM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 416.48, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.46
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC(C)(C)C)cccc4c3)c2cc1OC
InChIKey: BVNOQDUIZJMQNL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 430.5, ALogP 5.73, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): CCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: BEVPJXUTHBNTLS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 402.45, ALogP 4.95, HBA 5, HBD 1, PSA 69.68, QED 0.49
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC
InChIKey: ZATGFXTWDKIEKC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 414.46, ALogP 5.09, HBA 5, HBD 1, PSA 69.68, QED 0.48
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cc(O)ccc23)C1(C)C
InChIKey: YKPXWJVHLHTGOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 370.49, ALogP 3.54, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccc(O)cc23)C1(C)C
InChIKey: KPXCICWDVOJCEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.49, ALogP 3.54, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(Br)ccc23)C1(C)C
InChIKey: KGRNLURBZOQGDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.38, ALogP 5.7, HBA 3, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): Cc1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1
InChIKey: ACYBOEVFMUHYEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.51, ALogP 5.24, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(Cl)ccc23)C1(C)C
InChIKey: DTYTWKJDMYXMFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 373.92, ALogP 5.59, HBA 3, HBD 0, PSA 31.23, QED 0.65