lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1
InChIKey: NHKCCADZVLTPPO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 600.71, ALogP 0.85, HBA 9, HBD 6, PSA 208.92, QED 0.22
Compound (SMILES): O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCN1
InChIKey: SXTGVXKFOVZYIK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 586.69, ALogP 0.46, HBA 9, HBD 6, PSA 208.92, QED 0.22
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LFKQVVDFNHDYNK-FOXCETOMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 478.45, ALogP 0.13, HBA 11, HBD 7, PSA 186.37, QED 0.16
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DTOUWTJYUCZJQD-UJERWXFOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant His-tagged LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 624.59, ALogP -1.02, HBA 15, HBD 9, PSA 245.29, QED 0.09
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O
InChIKey: CUFAXDWQDQQKFF-DEOSSOPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 392.5, ALogP 5.82, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: RAIDHOLJIAWOMY-DKQGWWAXSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 400.65, ALogP 6.9, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): CC1(C)C=Cc2c(ccc([C@@H]3COc4c(ccc5c4C=CC(C)(C)O5)C3)c2O)O1
InChIKey: CJUFYKORDZSOLF-INIZCTEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.48, ALogP 5.48, HBA 4, HBD 1, PSA 47.92, QED 0.7
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)[C@@H](O)C[C@@H]12
InChIKey: USFQLAVWHQCNDG-AYEIPMSGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.63, ALogP 6.08, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)c(OC)c3ccnc(c13)C2=O
InChIKey: AZTLZBDEFBJZQG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.38, ALogP 3.49, HBA 7, HBD 0, PSA 76.11, QED 0.52
Compound (SMILES): C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(O)c(OC)c1)O2
InChIKey: ITDOFWOJEDZPCF-FNINDUDTSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by FRET assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.39, ALogP 4.68, HBA 4, HBD 1, PSA 47.92, QED 0.89
Compound (SMILES): CC(C)=CC(=O)C[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC[C@@H]5[C@](C)(CC[C@H]6OC(=O)[C@@]56C)[C@H]4CC[C@@]3(C)[C@@H]21
InChIKey: UAKRLLAUOQEYFN-PQNCNOJFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.65, ALogP 5.57, HBA 5, HBD 0, PSA 69.67, QED 0.3
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@@](C)(O)[C@@H]12
InChIKey: RDJAFOWISVMOJY-PWNZVWSESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as reduction in LPS-induced IL-1beta release
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 248.32, ALogP 2.36, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2C1c2cc3c(cc2CCN1C)OCO3
InChIKey: JZUTXVTYJDCMDU-GGYWPGCISA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.4, ALogP 2.87, HBA 7, HBD 0, PSA 66.46, QED 0.76
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)O
InChIKey: SECPZKHBENQXJG-FPLPWBNLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from Homo sapiens (human) PPARdelta receptor by scintillation proximity assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 254.41, ALogP 5.33, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O
InChIKey: VZCCETWTMQHEPK-QNEBEIHSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.44, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O
InChIKey: XSXIVVZCUAHUJO-HZJYTTRNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.51, ALogP 6.66, HBA 1, HBD 1, PSA 37.3, QED 0.26
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O
InChIKey: HOBAELRKJCKHQD-QNEBEIHSSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at human OXE receptor fused with G-alphai assessed as inhibition of 5-oxo-ETE-induced GTPgammaS binding after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.49, ALogP 6.44, HBA 1, HBD 1, PSA 37.3, QED 0.28
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O
InChIKey: AHANXAKGNAKFSK-PDBXOOCHSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of amidolytic activity of human tissue factor/human factor 7a
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 306.49, ALogP 6.44, HBA 1, HBD 1, PSA 37.3, QED 0.28
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1O
InChIKey: HZKNHDLUFBYIQN-VMPITWQZSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 232.28, ALogP 3, HBA 2, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): O=C(OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: JCGHAEBIBSEQAD-WZASNERQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-catalyzed hydrolysis of S-2222
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 938.67, ALogP 1.67, HBA 26, HBD 15, PSA 444.18, QED 0.07
Compound (SMILES): O=C1OC[C@@H](O)[C@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]2[C@@H]4O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: CHBITXAMNKHJCR-JNUHSSLSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 784.54, ALogP 0.36, HBA 22, HBD 14, PSA 388.42, QED 0.07
Compound (SMILES): O=C1OC[C@@H](O)[C@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]2[C@H]4O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: CHBITXAMNKHJCR-VGYCLGPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 784.54, ALogP 0.36, HBA 22, HBD 14, PSA 388.42, QED 0.07
Compound (SMILES): O=C(/C=C/CCc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1
InChIKey: VWHYFMQKJYFLCC-DUXPYHPUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal his6-tagged recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KNSTLQSGLRKE-Edans as substrate incubated for 60 mins by fluorescence plate reader
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 328.36, ALogP 3.2, HBA 5, HBD 4, PSA 97.99, QED 0.46
Compound (SMILES): O=C1NCCc2cc3c(cc21)OCO3
InChIKey: VSOJKDUWYQCWFM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 191.19, ALogP 0.7, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): O=c1cc(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: ZSYPIPFQOQGYHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H](CCc2ccc(O)c(O)c2)C[C@H](O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YPTMXINWVADWFE-ULBMCJIESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.54, ALogP 0.3, HBA 10, HBD 8, PSA 180.3, QED 0.2
Compound (SMILES): COc1cc2cc3c4c(cc5c(c4c2cc1OC)OCO5)CCN3C
InChIKey: HIZKFQOZVOUKDP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 337.38, ALogP 3.73, HBA 5, HBD 0, PSA 40.16, QED 0.67
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H](CCc2ccc(O)c(O)c2)C[C@H](O)CCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RMPZSLTVINHQDZ-NWKFWMDCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.54, ALogP 0.01, HBA 11, HBD 9, PSA 200.53, QED 0.18
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H](CCc2ccc(O)cc2)C[C@H](O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WRUJLWFLDOUUHV-UYJXDEQJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.54, ALogP 0.6, HBA 9, HBD 7, PSA 160.07, QED 0.25
Compound (SMILES): COC(=O)c1oc2cc(O)c(O)cc2c1-c1c(C(=O)OC)oc2cc(O)c(O)cc12
InChIKey: IVZFDKACPFMQDJ-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Inhibition of Flavobacterium meningosepticum PEP
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 414.32, ALogP 3.24, HBA 10, HBD 4, PSA 159.8, QED 0.29
Compound (SMILES): CC(=O)Oc1c2oc3cc(O)c(O)cc3c2c(OC(C)=O)c2oc3cc(O)c(O)cc3c12
InChIKey: CCNILPFRYYKQOP-UHFFFAOYSA-N
Target: Prolyl oligopeptidase family protein (SINGLE PROTEIN), Flavobacterium psychrophilum (strain JIP02/86 / ATCC 49511)
UniProt: A6H249
Assay: Inhibition of Flavobacterium POP preincubated for 5 mins followed by Z-Gly-Pro-pNA substrate measured after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 438.34, ALogP 4.16, HBA 10, HBD 4, PSA 159.8, QED 0.18
Compound (SMILES): CC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(C)=O)c(O)c1-c1ccc(O)cc1
InChIKey: WOUMFZZOFGTIFS-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase (unknown origin)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.38, ALogP 3.69, HBA 8, HBD 4, PSA 133.52, QED 0.29
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)[C@H](O)CC[C@]12C)C(C)C
InChIKey: GKFHBWBDOADOEV-HFOUWSASSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.66, ALogP 7.07, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: OZROZYIBIZOAQQ-DLBXBJKMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 398.63, ALogP 7.11, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)[C@@H](O)C[C@@H]12
InChIKey: XXLLTYLTCDARFZ-OHSNSYSLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.65, ALogP 5.87, HBA 3, HBD 3, PSA 60.69, QED 0.5
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@@H]12
InChIKey: MDPPOIXSNMVHOD-FBPKMIEBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 396.62, ALogP 6.88, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIKey: HSWIRQIYASIOBE-JNHRPPPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding of 17 beta-estradiol to human Estrogen receptor alpha
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 432.38, ALogP -0.64, HBA 10, HBD 6, PSA 173.98, QED 0.31
Compound (SMILES): CC(C)=CCc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O
InChIKey: BWCJJGGZRYKPID-SNAWJCMRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 296.37, ALogP 4.48, HBA 3, HBD 3, PSA 60.69, QED 0.58
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)c6ccc(O)cc6)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1
InChIKey: VGODRAUARQJBJM-JUJRKSAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase by NCI assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.82, ALogP 7.77, HBA 5, HBD 3, PSA 104.06, QED 0.24
Compound (SMILES): CC(C)(O)[C@H](O)Cc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O
InChIKey: BPJJUNOJJPFGCB-OAJJDEHYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 330.38, ALogP 2.65, HBA 5, HBD 5, PSA 101.15, QED 0.54
Compound (SMILES): CC(C)=CCc1c(O)ccc2cc(-c3cc(O)cc(O)c3)oc12
InChIKey: PMSZSXKBGUQXFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 310.35, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): CC(C)=CCc1cc(/C=C/c2cc(O)cc(O)c2)c(O)cc1O
InChIKey: KYQWCQJWDVPXKY-GQCTYLIASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 312.37, ALogP 4.19, HBA 4, HBD 4, PSA 80.92, QED 0.5
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: SQJLTDFIOMWZDE-QUYVSAIISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 420.41, ALogP 0.69, HBA 9, HBD 6, PSA 149.07, QED 0.42
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc2ccccc2)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JAVOTTCUBDNFEA-YFQACERUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 859, ALogP -0.82, HBA 10, HBD 10, PSA 294.11, QED 0.05
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)c6ccc(O)cc6)[C@H](OC(=O)c6ccc(O)cc6)C[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1
InChIKey: XPEVLOSUULAUFH-CLZAJMGVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase by UIC assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 712.92, ALogP 9.35, HBA 7, HBD 3, PSA 130.36, QED 0.21
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)/C=C/c6ccc(O)cc6)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1
InChIKey: DISWUMYSZWWBEB-FOBMPSPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase by UIC assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 602.86, ALogP 9.2, HBA 4, HBD 2, PSA 83.83, QED 0.2
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](O)[C@@H](OC(=O)c6ccc(O)cc6)C[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1
InChIKey: QNPDXTIZTMEDPN-QGVAWUPOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase by UIC assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 592.82, ALogP 7.77, HBA 5, HBD 3, PSA 104.06, QED 0.24
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)C[C@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1
InChIKey: PTTFHQORYSALOR-MHEWLRKISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase by UIC assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): Oc1ccc([C@H]2Oc3c(c(O)cc(O)c3[C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)C[C@H]2O)cc1
InChIKey: MTCFYYIJIXJCPF-NFJBMHMQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.53, ALogP 3.29, HBA 11, HBD 9, PSA 200.53, QED 0.17
Compound (SMILES): O=C1CC(c2ccc(O)cc2O)Oc2cc(O)cc(O)c21
InChIKey: QBLQLKNOKUHRCH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using as L-DOPA substrate after 2 mins by spectrophotometric analysis
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.64
Compound (SMILES): C/C(=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)COC(=O)/C=C/c1ccc(O)cc1
InChIKey: YKTQNXNBVRMYNF-YVMHTMGASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 486.52, ALogP 5.15, HBA 7, HBD 4, PSA 124.29, QED 0.14
Compound (SMILES): O=C(O)c1cccc2nc3ccccc3nc12
InChIKey: JGCSKOVQDXEQHI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 224.22, ALogP 2.48, HBA 3, HBD 1, PSA 63.08, QED 0.64
Compound (SMILES): COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O
InChIKey: WRFQRUBJBPLPAM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): Cc1nc2c(N[C@@H]3CCc4ccccc43)cc(-n3ccccc3=O)cn2c1C
InChIKey: OLCABARHEDJPQC-HXUWFJFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 370.46, ALogP 4.2, HBA 5, HBD 1, PSA 51.33, QED 0.59
Compound (SMILES): Cc1nc2c(N[C@@H]3CCc4ccccc43)cc(-n3cncn3)cn2c1C
InChIKey: OSZOMNDRPGGELA-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 344.42, ALogP 3.63, HBA 6, HBD 1, PSA 60.04, QED 0.62
Compound (SMILES): Cc1nc2c(N[C@H]3CCc4ccccc43)cc(-n3ccccc3=O)cn2c1C
InChIKey: OLCABARHEDJPQC-FQEVSTJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.46, ALogP 4.2, HBA 5, HBD 1, PSA 51.33, QED 0.59
Compound (SMILES): c1ccc(Cc2nnc(N3CCN(c4ccccc4)CC3)c3ccccc23)cc1
InChIKey: PMNLMFUHSIYHHB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 2246 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.5, ALogP 4.55, HBA 4, HBD 0, PSA 32.26, QED 0.52
Compound (SMILES): c1ccc(Cc2nnc(N3CCN(c4ccccn4)CC3)c3ccccc23)cc1
InChIKey: FCTUWPXBMWNCFN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 381.48, ALogP 3.94, HBA 5, HBD 0, PSA 45.15, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: NTZIYOUDVSCPRE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 449.48, ALogP 4.96, HBA 5, HBD 0, PSA 45.15, QED 0.44
Compound (SMILES): CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCOCC4)[nH]c3c2)CC1
InChIKey: ZPDULGLPQKSFGK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 371.48, ALogP 2.89, HBA 4, HBD 1, PSA 57.8, QED 0.9
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCOCC2)n3CC(F)(F)F)CC1
InChIKey: JMMPWIMTSLNDKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.51, ALogP 3.93, HBA 5, HBD 0, PSA 46.94, QED 0.69
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3CC(F)(F)F)CC1
InChIKey: GWIMHUMVIREARS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.51, ALogP 5.33, HBA 4, HBD 0, PSA 37.71, QED 0.54
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3C(C)C)CC1
InChIKey: DXBRVISEKVIIAR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.57, ALogP 5.35, HBA 4, HBD 0, PSA 37.71, QED 0.62
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CC[C@@H](O)C2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: FXUWJFZELUGOAQ-YPHDSLMMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 458.56, ALogP 0.86, HBA 6, HBD 3, PSA 113.42, QED 0.45
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](CC(=O)N2CCCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: SPGSQKKTHWOODB-BVSLBCMMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.59, ALogP 2.28, HBA 5, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1C[C@H](CC(=O)N2CCCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: SPGSQKKTHWOODB-HJNYFJLDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.59, ALogP 2.28, HBA 5, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): CC(C)c1cccc(C2CCN(C(=O)[C@H]3CC[C@H](CC(=O)N4CCCCC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: ZABUEZYWKJKVJI-MZBJOSPHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 497.68, ALogP 4.46, HBA 4, HBD 2, PSA 89.95, QED 0.45
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1
InChIKey: LGUUOHMUYOBFQP-MAARLIENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.15, ALogP 5.32, HBA 4, HBD 3, PSA 73.83, QED 0.33
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NCc1ccccc1
InChIKey: DWMCRHSIZLSSQY-LFIBNONCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.38, ALogP 3.7, HBA 2, HBD 2, PSA 68.68, QED 0.57
Compound (SMILES): CC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: MGDLXWNOFLIMLL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 556.6, ALogP 7.18, HBA 5, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: SIHDSSYICQEWRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): CC(C)(O)C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: PWOYMKJIMNIRGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 600.66, ALogP 6.93, HBA 6, HBD 2, PSA 85.22, QED 0.24
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#CCO)c2c1CCCC2
InChIKey: LSQBHBUVOUMWSA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 572.6, ALogP 6.15, HBA 6, HBD 2, PSA 85.22, QED 0.28
Compound (SMILES): Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(-n3ccccc3=O)cn2c1C
InChIKey: YPDJKJWWTFDCSB-UNMCSNQZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 386.46, ALogP 3.17, HBA 6, HBD 2, PSA 71.56, QED 0.57
Compound (SMILES): Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(-n3cncn3)cn2c1C
InChIKey: FTQWKXRWLDQPEE-OALUTQOASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 360.42, ALogP 2.6, HBA 7, HBD 2, PSA 80.27, QED 0.59
Compound (SMILES): Cc1nc2c3c(c(-n4cncn4)cn2c1C)CC[C@@H](c1ccccc1)N3
InChIKey: ZGALKRMWGKUOEJ-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.42, ALogP 3.63, HBA 6, HBD 1, PSA 60.04, QED 0.6
Compound (SMILES): Cc1cccc(C)c1COc1cc(-n2ccccc2=O)cn2c(C)c(C)nc12
InChIKey: DJKTUOFJPXSXPC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 373.46, ALogP 4.3, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: JPZXODFKBNJWRN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 406.49, ALogP 3.81, HBA 6, HBD 0, PSA 68.94, QED 0.51
Compound (SMILES): NC(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: BXINLBSXEZUXRW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 424.51, ALogP 3.04, HBA 6, HBD 1, PSA 88.24, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: QRGLOHALUOQSDT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 460.56, ALogP 2.59, HBA 7, HBD 1, PSA 105.31, QED 0.49
Compound (SMILES): CN(C)Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: YAHTVMUYWFSGED-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 438.58, ALogP 4, HBA 6, HBD 0, PSA 48.39, QED 0.45
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: OWYWZVRZIUBCOM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 349.42, ALogP 3.73, HBA 4, HBD 1, PSA 82.85, QED 0.78
Compound (SMILES): CC(=O)n1c(C(=O)N2CCC(F)(F)CC2)cc2cc(OC3CCN(C(C)C)CC3)ccc21
InChIKey: YQJFPHXEYANWMY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.53, ALogP 4.42, HBA 5, HBD 0, PSA 54.78, QED 0.7
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3S(C)(=O)=O)CC1
InChIKey: LYADNSNBFMPRRX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.58, ALogP 3.57, HBA 6, HBD 0, PSA 71.85, QED 0.65
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: JJUXTBHSVHDWIR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 563.64, ALogP 5.14, HBA 6, HBD 0, PSA 71.85, QED 0.42
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3CC#N)CC1
InChIKey: YNWCMSVQZYRISW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.53, ALogP 4.29, HBA 5, HBD 0, PSA 61.5, QED 0.69
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O
InChIKey: OZWKMVRBQXNZKK-NSHDSACASA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1 in human HeLa cells by Flow cytometric G-trap effector binding assay
Measurement: EC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 255.27, ALogP 2.29, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): C[C@H](O)C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: BHFPIRBQUYNQBU-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 586.63, ALogP 6.54, HBA 6, HBD 2, PSA 85.22, QED 0.26
Compound (SMILES): COCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: HCESSSWSQIVDJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 586.63, ALogP 6.81, HBA 6, HBD 1, PSA 74.22, QED 0.25
Compound (SMILES): COCCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: PBWAQRHLZVZJGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 600.66, ALogP 7.2, HBA 6, HBD 1, PSA 74.22, QED 0.17
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#Cc2cccnc2)c2c1CCCC2
InChIKey: NUJKYSJRDHOZSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 619.66, ALogP 7.6, HBA 6, HBD 1, PSA 77.88, QED 0.18
Compound (SMILES): CCC#CCOc1cc(COc2cccc(C(F)(F)F)c2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: NWDFSOFWSIMVJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): Cc1cccc(C)c1CCc1cc(-n2ccccc2=O)cn2c(C)c(C)nc12
InChIKey: XHVSEFQNZWHSNK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 371.48, ALogP 4.5, HBA 4, HBD 0, PSA 39.3, QED 0.53
Compound (SMILES): CC(=O)NCc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: FVUDSNFHNJZONL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 452.56, ALogP 3.58, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): CC(C)(N)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: WLZLUGVHAHGDCQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.58, ALogP 4.14, HBA 6, HBD 1, PSA 71.17, QED 0.51
Compound (SMILES): O=C(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: OKUDYOSQRBEFPD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 2665 nM (pChEMBL 5.570000171661377)
Descriptors: MW 425.49, ALogP 3.64, HBA 6, HBD 1, PSA 82.45, QED 0.52
Compound (SMILES): OCc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: TWEPAIWYLUBDHG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 411.51, ALogP 3.43, HBA 6, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1
InChIKey: ZESFDAKNYJQYKO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in rat hepatocytes
Measurement: EC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 350.4, ALogP 3, HBA 5, HBD 2, PSA 108.87, QED 0.75
Compound (SMILES): CCC(C)[C@@H]1[C@@](C)(C(=O)/C=C/OC)[C@H]2[C@H](C)C[C@@](C)(O)C[C@]2(O)C(=O)[C@@]1(C)O
InChIKey: ONZDNBGTAVEQQN-FJXLOMMUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR kinase expressed in Sf9 insect cells
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 396.52, ALogP 2.25, HBA 6, HBD 3, PSA 104.06, QED 0.49
Compound (SMILES): CCC(C)[C@@H]1[C@@](C)(C(=O)/C=C/N(c2ccccc2)c2ccc3ccccc3c2)[C@H]2[C@H](C)C[C@@](C)(O)C[C@]2(O)C(=O)[C@@]1(C)O
InChIKey: PBODNUVAXAPXJH-YTOGWHTISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR kinase expressed in Sf9 insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.77, ALogP 6.59, HBA 6, HBD 3, PSA 98.07, QED 0.27
Compound (SMILES): C[C@@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
InChIKey: UAXWQASUOFZAIW-RXMQYKEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR kinase expressed in Sf9 insect cells
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 316.26, ALogP 1.34, HBA 7, HBD 5, PSA 135.29, QED 0.46
Compound (SMILES): CO[C@H](C)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
InChIKey: YUVCACNTQJHROF-ZCFIWIBFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR kinase expressed in Sf9 insect cells
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 330.29, ALogP 1.99, HBA 7, HBD 4, PSA 124.29, QED 0.57
Compound (SMILES): CO[C@H](C)c1c(O)cc2c(c1O)C(=O)c1c(cc(O)c(O)c1O)C2=O
InChIKey: VNAWZSWHDQAJAB-RXMQYKEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR kinase expressed in Sf9 insect cells
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 346.29, ALogP 1.7, HBA 8, HBD 5, PSA 144.52, QED 0.44
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(ccc3c2[nH]c2cc(O)c(C)cc23)O1
InChIKey: WWXYBSVWYPHUPZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.46, ALogP 6.25, HBA 2, HBD 2, PSA 45.25, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/Cc1cc(O)ccc1O)C(=O)O
InChIKey: HVLZHPCKWVKAQH-IRQOBONWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of HMG-CoA reductase in pig liver microsomes using HMG-CoA as substrate preincubated for 5 mins followed by NADPH addition measured after 15 mins by colorimetric method
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 344.45, ALogP 5.12, HBA 3, HBD 3, PSA 77.76, QED 0.33
Compound (SMILES): COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
InChIKey: ACTIUHUUMQJHFO-UPTCCGCDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 863.36, ALogP 17.85, HBA 4, HBD 0, PSA 52.6, QED 0.05
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1
InChIKey: HTNVFUBCWIYPJN-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of pancreatic lipase (unknown origin)
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 331.46, ALogP 6.54, HBA 1, HBD 1, PSA 25.02, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChIKey: ZBOKFHZIWKIWRZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 26080 nM (pChEMBL 4.579999923706055)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(Cl)c(O)c(OC)c3-2)CCN1C
InChIKey: HRPJZDTZANKXQI-LBPRGKRZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from adrenergic alpha1A receptor in rat brain membrane
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 361.83, ALogP 3.52, HBA 5, HBD 2, PSA 62.16, QED 0.86