lovingscience/chembl-v37-raw-activities huggingface dataset:
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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIKey: CBZYUWGJNYOKHT-ZKDZFUIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 640.59, ALogP -2.04, HBA 16, HBD 10, PSA 265.52, QED 0.07
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O
InChIKey: CUFAXDWQDQQKFF-DEOSSOPVSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3632 nM (pChEMBL 5.440000057220459)
Descriptors: MW 392.5, ALogP 5.82, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): CC1(C)C=Cc2c(O)ccc(C3=Cc4ccc(O)cc4OC3)c2O1
InChIKey: NGGYSPUAKQMTNP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-tyrosine as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 322.36, ALogP 4.22, HBA 4, HBD 2, PSA 58.92, QED 0.83
Compound (SMILES): CC(C)=CCc1cc([C@H]2Oc3c(ccc(O)c3CC=C(C)C)C(=O)[C@@H]2O)ccc1O
InChIKey: LAQLCZKPJGMFRM-BJKOFHAPSA-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 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 408.49, ALogP 4.79, HBA 5, HBD 3, PSA 86.99, QED 0.62
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant human AKT1 using GSK3 (amino acids 14 to 27) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.65, ALogP 6.9, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): CC(C)=CCc1c(O)ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c1O
InChIKey: HZHXMXSXYQCAIG-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.5, ALogP 5.51, HBA 4, HBD 2, PSA 58.92, QED 0.68
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 Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant human AKT1 using GSK3 (amino acids 14 to 27) as substrate
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.65, ALogP 5.57, HBA 5, HBD 0, PSA 69.67, QED 0.3
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@@]2(C)[C@H]4[C@H](C[C@]32C)OC(=O)[C@@H]4CC(=O)C=C(C)C)[C@]1(C)C(=O)O
InChIKey: FILHRDIXAYLUHH-XTURJDPMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by fibrinogen-clot assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 540.7, ALogP 5.66, HBA 6, HBD 1, PSA 106.97, QED 0.27
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2C[C@H](O)[C@@]2(C)[C@H]4[C@H](C[C@]32C)OC(=O)[C@@H]4CC(=O)C=C(C)C)[C@]1(C)C(=O)O
InChIKey: PGGDNFLHYMDIRS-QYWQWFLASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by fibrinogen-clot assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 556.7, ALogP 4.64, HBA 7, HBD 2, PSA 127.2, QED 0.28
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2C[C@H](O)[C@@]2(C)[C@H]4[C@H](C[C@]32CO)OC(=O)[C@@H]4CC(=O)C=C(C)C)[C@]1(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IEDTUGIKHMRUCE-LEUIUVPSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by fibrinogen-clot assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 734.84, ALogP 0.87, HBA 14, HBD 6, PSA 226.58, QED 0.09
Compound (SMILES): CC(=O)OC[C@]12C[C@@H]3OC(=O)[C@H](CC(=O)C=C(C)C)[C@H]3[C@]1(C)[C@@H](O)C[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CNBPSPDNZJNBAZ-RWOCPONYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by fibrinogen-clot assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 776.87, ALogP 1.44, HBA 15, HBD 5, PSA 232.65, QED 0.1
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: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 expressed in Escherichia coli BL21 at 4 uM incubated for 50 mins measured over 40 mins
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
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 Activators 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): CCCC/C=C\CCCCCCCC(=O)O
InChIKey: YWWVWXASSLXJHU-WAYWQWQTSA-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 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 226.36, ALogP 4.55, HBA 1, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)O
InChIKey: SECPZKHBENQXJG-FPLPWBNLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR-alpha (unknown origin) by SPA assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 = 52000 nM (pChEMBL 4.28000020980835)
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: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR-alpha (unknown origin) by SPA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: 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): CCCCC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O
InChIKey: OFFQPVDOVYHTBX-HZJYTTRNSA-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 372.55, ALogP 7.06, HBA 2, HBD 2, PSA 57.53, QED 0.26
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1O
InChIKey: HZKNHDLUFBYIQN-VMPITWQZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 20230 nM (pChEMBL 4.690000057220459)
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-catalyzed hydrolysis of S-2222
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
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-catalyzed hydrolysis of S-2222
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 784.54, ALogP 0.36, HBA 22, HBD 14, PSA 388.42, QED 0.07
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)cc(O)c(-c2ccc(O)c(O)c2)c1O
InChIKey: VKBPMLDNIWHWKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.33, ALogP 3.26, HBA 7, HBD 6, PSA 130.61, QED 0.4
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)cc(O)c2c1oc1cc(O)c(O)cc12
InChIKey: WWDZIQMPRWVASF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 354.31, ALogP 3.79, HBA 7, HBD 5, PSA 123.52, QED 0.35
Compound (SMILES): O=C1NCCc2cc3c(cc21)OCO3
InChIKey: VSOJKDUWYQCWFM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 191.19, ALogP 0.7, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): Oc1cc(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1Br
InChIKey: LNZHBUPVHNJGJG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-lipoxygenase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 580.69, ALogP 7, HBA 2, HBD 1, PSA 29.46, QED 0.39
Compound (SMILES): Oc1c(Oc2ccc(Br)cc2Br)cc(Br)c(Br)c1Br
InChIKey: FSIJSYKTNOYMTQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-lipoxygenase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 580.69, ALogP 7, HBA 2, HBD 1, PSA 29.46, QED 0.39
Compound (SMILES): O=c1cc(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: ZSYPIPFQOQGYHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): COc1ccc(CC[C@@H](O)C[C@H](O)CCc2ccc(OC)c(OC)c2)cc1OC
InChIKey: NLRQFTHYBLYLSS-RTBURBONSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human Hep3B cells assessed as inhibition of IL-6 stimulated STAT3 expression by luciferase reporter assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.5, ALogP 3.4, HBA 6, HBD 2, PSA 77.38, QED 0.56
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta (delta) ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 15600 nM (pChEMBL 4.809999942779541)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using ATCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta (delta) ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 23100 nM (pChEMBL 4.639999866485596)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta (delta) ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 478.54, ALogP 0.6, HBA 9, HBD 7, PSA 160.07, QED 0.25
Compound (SMILES): CC(C)(O)CCC(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIKey: QCAZYVAEXLGYLV-FQBWLROLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity against tyrosinase
Measurement: IC50 = 85010 nM (pChEMBL 4.070000171661377)
Descriptors: MW 678.82, ALogP 1.1, HBA 12, HBD 7, PSA 211.28, QED 0.18
Compound (SMILES): CN1CC[C@]23c4ccccc4N[C@H]1[C@]21CCN(C)[C@H]3Nc2ccccc21
InChIKey: XSYCDVWYEVUDKQ-GXRSIYKFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 346.48, ALogP 3.04, HBA 4, HBD 2, PSA 30.54, QED 0.77
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: IC50 = 1140 nM (pChEMBL 5.940000057220459)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
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: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Inhibition of Flavobacterium meningosepticum PEP
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): COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)NCCc4ccc(O)cc4)cc3[C@H]2C(=O)NCCc2ccc(O)cc2)ccc1O
InChIKey: DROXVBRNXCRUHP-YRKLVFRVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins by Ellman's method
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 624.69, ALogP 4.77, HBA 8, HBD 5, PSA 146.58, QED 0.14
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant human AKT1 using GSK3 (amino acids 14 to 27) as substrate
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant human AKT1 using GSK3 (amino acids 14 to 27) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant human AKT1 using GSK3 (amino acids 14 to 27) as substrate
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant human AKT1 using GSK3 (amino acids 14 to 27) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.62, ALogP 6.88, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIKey: CAHGCLMLTWQZNJ-WZLOIPHISA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MAGL by LC-MS analysis
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 426.73, ALogP 8.48, HBA 1, HBD 1, PSA 20.23, QED 0.45
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: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.38, ALogP -0.64, HBA 10, HBD 6, PSA 173.98, QED 0.31
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: ASDLSKCKYGVMAI-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.22, ALogP 2.16, HBA 3, HBD 1, PSA 71.44, QED 0.72
Compound (SMILES): O=S(=O)([O-])OC(=C\c1cc(O)c(O)c(Br)c1)/C(=C\c1ccc(O)c(Br)c1)OS(=O)(=O)[O-].[Na+].[Na+]
InChIKey: LWGIHHRVXWAYPK-RHTNOZCJSA-L
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [125I]thrombin from thrombin receptor in human platelet membrane
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 604.2, ALogP 3.35, HBA 9, HBD 5, PSA 187.89, QED 0.14
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3Cc4c(OS(=O)(=O)[O-])ccc(OS(=O)(=O)[O-])c4CO[C@]3(C)CC[C@@H]12.[Na+].[Na+]
InChIKey: NDUIVWPHUKJTFJ-GHNYVLBUSA-L
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Displacement of [3H]LTB4 from LTB4 receptor in human neutrophils
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 504.62, ALogP 4.12, HBA 7, HBD 2, PSA 136.43, QED 0.58
Compound (SMILES): COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(CO)c1
InChIKey: ULPVIBVOKQAXJB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FPTase by Ras farnesyl-protein-transferase assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.3, ALogP 2.4, HBA 6, HBD 4, PSA 116.45, QED 0.67
Compound (SMILES): CC(C)=CCc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O
InChIKey: BWCJJGGZRYKPID-SNAWJCMRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
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 reverse transcriptase p66/p51 using TTP substrate by non-competitive inhibition type assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
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)[C@H](O)C[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: YKOPWPOFWMYZJZ-RQDPUMMDSA-N
Target: CD81 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P60033
Assay: Binding affinity to CD81 (unknown origin)
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
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 human thrombin
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 859, ALogP -0.82, HBA 10, HBD 10, PSA 294.11, QED 0.05
Compound (SMILES): CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H]1CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: SJGLOQSIMVYUEK-BJQFAPFESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 839.01, ALogP -0.63, HBA 10, HBD 10, PSA 294.11, QED 0.05
Compound (SMILES): CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H]1CNC(=O)/C=C/[C@H](Cc2ccc(O)c(O)c2)NC(=O)[C@H]([C@H](C)CC)NC(=O)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: GPMPQICWVQKULK-TUTRKGMZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 855.01, ALogP -0.92, HBA 11, HBD 11, PSA 314.34, QED 0.04
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc21.O.O=S(=O)(O)O
InChIKey: CSLGFTZFAJHBPO-ZCLOLVOBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.63, ALogP 5.1, HBA 6, HBD 0, PSA 52.52, QED 0.55
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)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1
InChIKey: LWRHKINOBJNENZ-MZCCJTIUSA-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 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 576.82, ALogP 8.8, HBA 4, HBD 2, PSA 83.83, QED 0.28
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](O)C[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1
InChIKey: PRHXRDXOLIIRKM-QQRFHWSCSA-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 = 14400 nM (pChEMBL 4.840000152587891)
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@@H](O)[C@H](OC(=O)c6ccc(O)cc6)C[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1
InChIKey: QNPDXTIZTMEDPN-QQRFHWSCSA-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 = 52000 nM (pChEMBL 4.28000020980835)
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@@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 NCI assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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 NCI assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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 NCI assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
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@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1
InChIKey: ODPNDPZKFUBRFF-MRRNZFKNSA-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
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 NCI assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
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-tyrosine substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 486.52, ALogP 5.15, HBA 7, HBD 4, PSA 124.29, QED 0.14
Compound (SMILES): COc1cc2c(c(OC)c1OC)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC2=O
InChIKey: RGHGUQJYNLPWPT-GVMTXOEMSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.33, ALogP -0.59, HBA 9, HBD 3, PSA 123.91, QED 0.61
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.[K+]
InChIKey: FDGZBSINRIDFBT-UHFFFAOYSA-M
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig lens aldose reductase by spectrophotometry
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 382.3, ALogP 1.46, HBA 9, HBD 5, PSA 174.73, QED 0.33
Compound (SMILES): COc1cc(-c2oc3cc(OS(=O)(=O)[O-])cc(O)c3c(=O)c2OS(=O)(=O)[O-])ccc1O.[K+].[K+]
InChIKey: JILXHFDBMPFPLQ-UHFFFAOYSA-L
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig lens aldose reductase by spectrophotometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 476.39, ALogP 1.24, HBA 11, HBD 4, PSA 207.1, QED 0.37
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(OC)c3)oc2c1
InChIKey: MYMGKIQXYXSRIJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig lens aldose reductase by spectrophotometry
Measurement: IC50 > 91000 nM (pChEMBL 4.040999889373779)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.68
Compound (SMILES): COc1cc(O)c2c(=O)c(OS(=O)(=O)[O-])c(-c3ccc(O)c(OC)c3)oc2c1.[K+]
InChIKey: AWDSUGYPMHGYRB-UHFFFAOYSA-M
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig lens aldose reductase by spectrophotometry
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 410.36, ALogP 2.07, HBA 9, HBD 3, PSA 152.73, QED 0.53
Compound (SMILES): COc1ccc(-c2oc3cc(OS(=O)(=O)[O-])cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O.[K+]
InChIKey: MZVNKXUDVLCTKI-BJSUJVQDSA-M
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig lens aldose reductase by spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 558.47, ALogP -0.76, HBA 14, HBD 7, PSA 242.88, QED 0.18
Compound (SMILES): O=C(O)c1cccc2nc3ccccc3nc12
InChIKey: JGCSKOVQDXEQHI-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.22, ALogP 2.48, HBA 3, HBD 1, PSA 63.08, QED 0.64
Compound (SMILES): COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]4C/C(=C\C(=O)OC)C=C(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C
InChIKey: QMDQQCXRPALIRV-KPIQITSKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu form PKCalpha
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 790.94, ALogP 4.68, HBA 14, HBD 3, PSA 193.58, QED 0.15
Compound (SMILES): COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]4C/C(=C\C(=O)OC)C[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C
InChIKey: AVJAOOKIOFJJOC-VADSYKNVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu form PKCalpha
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 808.96, ALogP 3.87, HBA 15, HBD 4, PSA 213.81, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: KCAKUFQSCADGHZ-JNFDXLRCSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 858.01, ALogP 2.28, HBA 9, HBD 9, PSA 255.6, QED 0.13
Compound (SMILES): O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12
InChIKey: WCNLFPKXBGWWDS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of wild type Amyloid beta (1 to 42) (unknown origin) aggregation by Thioflavin-T fluorescence assay
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23O[C@@H]3[C@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C
InChIKey: DBJWGAREGVFGBK-OSYWSPEZSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of PLA2
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 434.66, ALogP 4.69, HBA 4, HBD 3, PSA 73.22, QED 0.55
Compound (SMILES): CC(C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23O[C@@H]3[C@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C
InChIKey: ZDZQTWWHIRSQNI-GJGLGMRNSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of PLA2
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 418.62, ALogP 4.07, HBA 4, HBD 3, PSA 73.22, QED 0.48
Compound (SMILES): COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O
InChIKey: WRFQRUBJBPLPAM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 370.46, ALogP 4.2, HBA 5, HBD 1, PSA 51.33, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCC#CC(=O)[C@H](CO)NC(=O)OC(C)(C)C
InChIKey: FFYBYDDTMMMMBI-FQEVSTJZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of EGFP-fused human SPHK1 expressed in CHO cells using D-erythro-sphingosine as substrate by Michaelis-Menten plot
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 395.58, ALogP 5.15, HBA 4, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): c1ccc(Cc2nnc(N3CCN(c4ccccc4)CC3)c3ccccc23)cc1
InChIKey: PMNLMFUHSIYHHB-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 = 1095 nM (pChEMBL 5.960000038146973)
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: 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 = 643 nM (pChEMBL 6.190000057220459)
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), 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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 449.48, ALogP 4.96, HBA 5, HBD 0, PSA 45.15, QED 0.44
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1F
InChIKey: ZQKYUYORIGHALD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 447.35, ALogP 4.85, HBA 4, HBD 4, PSA 111.9, QED 0.34
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1F
InChIKey: QOMDSYKBBFHKFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 465.34, ALogP 4.98, HBA 4, HBD 4, PSA 111.9, QED 0.32
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1F
InChIKey: XOJCHOTTZUFMTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 479.42, ALogP 5.44, HBA 5, HBD 4, PSA 111.9, QED 0.23
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: BYUXHZWOKHWXPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 479.42, ALogP 5.86, HBA 4, HBD 4, PSA 111.9, QED 0.26
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: SYFNAFOYNDUJIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 12860 nM (pChEMBL 4.889999866485596)
Descriptors: MW 376.78, ALogP 2.21, HBA 5, HBD 3, PSA 108.64, QED 0.43
Compound (SMILES): COc1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)c(Cl)cc1C(=O)O
InChIKey: YHKDBEBMOYBOFB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.8, ALogP 2.22, HBA 6, HBD 3, PSA 117.87, QED 0.4
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cc(C(=O)O)cc(O)c2O)o1
InChIKey: GXGHOWIHLLQXIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 374.33, ALogP 0.97, HBA 7, HBD 5, PSA 149.1, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1
InChIKey: ZADQYKJHMHBSMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 356.36, ALogP 1.87, HBA 5, HBD 3, PSA 108.64, 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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.57, ALogP 5.35, HBA 4, HBD 0, PSA 37.71, QED 0.62