lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1CC
InChIKey: MSNWJDZMEHZCQN-KNTRCKAVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 343.42, ALogP 4.27, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): CCCC(CCC)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: SCUDQBURHGYCCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 298.41, ALogP 2.49, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: PNJFEZMILVQYJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 280.33, ALogP 0.53, HBA 7, HBD 2, PSA 124.27, QED 0.76
Compound (SMILES): COc1ccc(N2CCN(C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)CC2)cc1
InChIKey: WNOZERPNFJNXMQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.58, ALogP 0.19, HBA 8, HBD 2, PSA 116.74, QED 0.57
Compound (SMILES): CCCCCCCCCCCCC(=O)O
InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as beta-arrestin 2 recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 214.35, ALogP 4.38, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCCCCCCCCCC(=O)O
InChIKey: ZDPHROOEEOARMN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as beta-arrestin 2 recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 186.29, ALogP 3.6, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): CCCCCCC(=O)O
InChIKey: MNWFXJYAOYHMED-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 130.19, ALogP 2.04, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): COC(=O)c1ccccc1O
InChIKey: OSWPMRLSEDHDFF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=Cc1ccccc1O
InChIKey: SMQUZDBALVYZAC-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 221.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 122.12, ALogP 1.2, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): Oc1ccccc1-c1ccccc1
InChIKey: LLEMOWNGBBNAJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 170.21, ALogP 3.06, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2cc3ccccc3[nH]2)c2ccc(F)cc2)cc1
InChIKey: KKSPKLQCAGWNKZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 458.55, ALogP 6.75, HBA 2, HBD 1, PSA 28.26, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCC(=O)O
InChIKey: TUNFSRHWOTWDNC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 228.38, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): [N-]=[N+]=[N-].[Na+]
InChIKey: PXIPVTKHYLBLMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length recombinant HIV1 integrase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 42.02, ALogP 0.87, HBA 0, HBD 0, PSA 58.7, QED 0.22
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: DMKPCVNGEXFHKJ-HMAPJEAMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.42, ALogP 4.4, HBA 5, HBD 2, PSA 93.06, QED 0.31
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(F)c3)cc2oc1=O
InChIKey: XGJZBERLEOSMIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondrial MAOB using kynuramine as substrate assessed as decrease in 4-hydroxyquinoline production by spectrophotometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 298.31, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccnc2ccccc12
InChIKey: HRUOACBUIGZRJZ-XFFZJAGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 243.22, ALogP 1.79, HBA 4, HBD 2, PSA 87.49, QED 0.49
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1c[nH]c2ccc(Cl)cc12
InChIKey: CJOXJJYSFBAIOV-WMZJFQQLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.65, ALogP 2.37, HBA 3, HBD 3, PSA 90.39, QED 0.45
Compound (SMILES): NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: FBTSQILOGYXGMD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 226.19, ALogP 0.25, HBA 5, HBD 3, PSA 126.69, QED 0.5
Compound (SMILES): Nc1ccc(O)cc1
InChIKey: PLIKAWJENQZMHA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): COC(=O)c1ccc(C[S+]([O-])c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: YJNUYVIFARPTCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 in presence of 0.5% human serum albumin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.94, ALogP 4.83, HBA 5, HBD 0, PSA 67.18, QED 0.32
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: GLYQQBFMZKSXNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 in presence of 0.5% human serum albumin
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 376.84, ALogP 5.19, HBA 4, HBD 0, PSA 44.12, QED 0.46
Compound (SMILES): CCCC(CCC)C(=O)NNc1ccc(S(N)(=O)=O)cc1
InChIKey: OZPWDUIJGGSBIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 313.42, ALogP 1.99, HBA 4, HBD 3, PSA 101.29, QED 0.64
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: OLKYAFAQLVOQDG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 280.32, ALogP 3.99, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1
InChIKey: LRYCEYYGXGCVJT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 310.35, ALogP 4, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): COC(=O)c1ccc(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: KJIJBYGPXHPNJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 in presence of 0.5% human serum albumin
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 390.87, ALogP 5.12, HBA 4, HBD 0, PSA 44.12, QED 0.44
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): Cc1c(C)c2ccc(OCc3cc(F)cc(F)c3)cc2oc1=O
InChIKey: OGKOZFQYRRVLDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 316.3, ALogP 4.27, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): C/C(=C/C=C/C(C)=C(\F)C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: CIDIUAOPKQNEKM-GRAGKPCESA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(=C\C(=O)O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: BQLBHCZTEOUMEY-FETGSKBQSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 359.4 nM (pChEMBL 6.440000057220459)
Descriptors: MW 466.58, ALogP 7.99, HBA 2, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): CCOc1c(/C(=C\C=C\C(C)=C\C(=O)O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: IOTZBRPLBMULMD-KLGKYMQISA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 167.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)s1
InChIKey: NBKDQESIWDNDOT-BQHQMIMCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 342.45, ALogP 1.34, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): CCCC(CCC)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: KPJDVEHDTNHFPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.47, ALogP 3.07, HBA 6, HBD 1, PSA 99.35, QED 0.61
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc3sccc3c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: GJJZKGZYUTXFMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 414.5, ALogP 4.43, HBA 6, HBD 0, PSA 69.67, QED 0.59
Compound (SMILES): CCCCCCCC(=O)O
InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 144.21, ALogP 2.43, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human GPR84 expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 20 mins followed by forskolin-induction and measured after 20 mins
Measurement: EC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(Nc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: BIRXIMHINOMMAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 in presence of 0.5% human serum albumin
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 391.86, ALogP 5.27, HBA 5, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): COC(=O)c1ccc(/C=C/c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: XBIIFHQGMIKLAD-XNTDXEJSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 in presence of 0.5% human serum albumin
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 402.88, ALogP 5.7, HBA 4, HBD 0, PSA 44.12, QED 0.4
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC[C@H]4C=C([N+](=O)[O-])CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: AQVOTCCORNBNKJ-BKTYCQFOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for inhibitory activity against human prostatic Steroid 5-alpha-reductase
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.63, ALogP 6.06, HBA 3, HBD 0, PSA 63.45, QED 0.4
Compound (SMILES): CC1(C)OC(=O)C(Oc2ncccc2Cl)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BGRMBRVQUPSOJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.85, ALogP 3.26, HBA 6, HBD 0, PSA 82.56, QED 0.74
Compound (SMILES): CCCC(CCC)C(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: NYIIKXGFKHSRCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.49, ALogP 0.85, HBA 7, HBD 3, PSA 144.14, QED 0.52
Compound (SMILES): O=c1ccoc2ccc(OCc3ccccc3)cc12
InChIKey: IGTIIYNFBAHPEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 252.27, ALogP 3.37, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCC)c1C
InChIKey: FFBUJODBLJEOGU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cells
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.38, ALogP 3.72, HBA 5, HBD 0, PSA 65.49, QED 0.78
Compound (SMILES): CC1(C)OC(=O)C(Oc2cccc(Cl)n2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FZIZEPNKLINHJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.85, ALogP 3.26, HBA 6, HBD 0, PSA 82.56, QED 0.59
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(Br)cn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: XCNHDBDVIVAJHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 438.3, ALogP 3.37, HBA 6, HBD 0, PSA 82.56, QED 0.68
Compound (SMILES): CCCC(CCC)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: MMOGWZPLKFNWRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 306.41, ALogP 1.34, HBA 6, HBD 2, PSA 115.04, QED 0.74
Compound (SMILES): COC(=O)c1ccc(CCc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: AFECYHQHVIVPNI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 in presence of 0.5% human serum albumin
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 404.9, ALogP 5.31, HBA 4, HBD 0, PSA 44.12, QED 0.41
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(F)cn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: SJQHTKCFPLTJMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 377.39, ALogP 2.75, HBA 6, HBD 0, PSA 82.56, QED 0.76
Compound (SMILES): CCCC(CCC)C(=O)OCCc1ccc(S(N)(=O)=O)cc1
InChIKey: DGEXBAXGFOOECG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 327.45, ALogP 2.64, HBA 4, HBD 1, PSA 86.46, QED 0.71
Compound (SMILES): CCCC(CCC)C(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: UMNYCEDKFPPMLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 400.52, ALogP 3.08, HBA 7, HBD 1, PSA 108.58, QED 0.48
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(/C(O)=C/C(=O)C(=O)O)cc1
InChIKey: WQKBCEZAAHZIRJ-OZDSWYPASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 306.23, ALogP 0.79, HBA 6, HBD 4, PSA 149.2, QED 0.34
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(O)c3)cc2oc1=O
InChIKey: GLRZWGPLUSPXHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.32, ALogP 3.69, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): Cc1ccccc1COc1ccc2c(C)c(C)c(=O)oc2c1
InChIKey: SZKGSGOFYXVKOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Oc1cc(Cl)c(Cl)cc1Cl
InChIKey: LHJGJYXLEPZJPM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): Oc1ccc(Cl)cc1Cl
InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 163, ALogP 2.7, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: ILJVRJUUILWDAL-PWRODBHTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its 50% inhibitory concentration against cow protease enzyme trypsin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 516.64, ALogP 2, HBA 6, HBD 4, PSA 169.21, QED 0.12
Compound (SMILES): CCCC(CCC)C(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: ZLBWPTOIKZRGCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 446.38, ALogP 2.44, HBA 5, HBD 3, PSA 149.42, QED 0.56
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)c2ccc(I)cc2)s1
InChIKey: CBNHHPMBIUENPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 517.35, ALogP 0.1, HBA 8, HBD 3, PSA 161.21, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: MVJGBJOMTDVGRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.43, ALogP 0, HBA 8, HBD 3, PSA 161.21, QED 0.63
Compound (SMILES): FC(F)(F)c1cc(COCC(c2cccc(Cl)c2)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: XPQVVEFXDFZVJS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.85, ALogP 5.54, HBA 3, HBD 1, PSA 24.5, QED 0.57
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: SSZDLLLBLRGOTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 377.3, ALogP 3.25, HBA 3, HBD 2, PSA 89.26, QED 0.76
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CC
InChIKey: GWWOBTIPLRGIDS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stably expressed in CHO cells
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 385.53, ALogP 5.33, HBA 5, HBD 0, PSA 56.26, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CC
InChIKey: WYZGZKCWULQWSH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.5, ALogP 4.94, HBA 5, HBD 0, PSA 56.26, QED 0.65
Compound (SMILES): CCOC(=O)CN(NC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: ZTECGOSTMUBKKB-SMIHKQSGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its 50% inhibitory concentration against cow protease enzyme trypsin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 659.79, ALogP 1.09, HBA 9, HBD 5, PSA 224.61, QED 0.04
Compound (SMILES): O=C(NNC(=O)c1ccc2ccccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: JBCMKCOMUDVHNE-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 359.21, ALogP 4.22, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CC(=O)NN(CCCc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: GBQFTVLECCWXAC-BHDDXSALSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its 50% inhibitory concentration against human protease enzyme trypsin
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 486.62, ALogP 1.04, HBA 5, HBD 4, PSA 159.98, QED 0.11
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: DMAAYDZJXUUROB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 in presence of 0.5% human serum albumin
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 422.94, ALogP 5.82, HBA 5, HBD 0, PSA 44.12, QED 0.29
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: LGSONVJOYHVSKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 332.85, ALogP 3.14, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: PIEHBNQXHZIETI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.4, ALogP 2.63, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: VQEFALSVKDRQBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 312.44, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JLEFSVNCAPPYAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.41, ALogP 2.49, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): O=C(NNC(=O)c1ccccc1F)c1ccc2ccccc2c1
InChIKey: BHGKYYRQGUSTGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.31, ALogP 3.05, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake by scintillation counting
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): CCc1ccc2[nH]cc(CCN)c2c1
InChIKey: HNICQKBUQQHUMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 188.27, ALogP 2.23, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): CCCC(CCC)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: REPZRYUMMQISHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.46, ALogP 2.21, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): Cc1ccc(CC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIKey: IQGMENHFBGCZBZ-ITVHTBEXSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Serine protease chymotrypsin
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 866.86
Compound (SMILES): O=C/C=C/c1ccc(O)cc1
InChIKey: CJXMVKYNVIGQBS-OWOJBTEDSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 148.16, ALogP 1.6, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): OC[C@H]1NCC[C@@H](O)[C@@H]1O
InChIKey: YZNNBIPIQWYLDM-HSUXUTPPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCNC(=O)[C@H](N)Cc1ccccc1
InChIKey: HMTQHYZKAYZSKP-YADHBBJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Opioid receptor mu 1 agonism in guinea pig ileum
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 426.56, ALogP 1.46, HBA 5, HBD 5, PSA 130.47, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: KLNHGSFLGAYBKI-SZPZYZBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Opioid receptor mu 1 agonism in guinea pig ileum
Measurement: IC50 = 2844 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.56, ALogP 1, HBA 6, HBD 6, PSA 150.7, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCNC(=O)[C@H](N)Cc1ccc(O)cc1
InChIKey: GHFRSFJFEXFNGH-YADHBBJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Opioid receptor mu 1 agonism in guinea pig ileum
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 442.56, ALogP 1.17, HBA 6, HBD 6, PSA 150.7, QED 0.29
Compound (SMILES): NC(C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1
InChIKey: VTUWWZYFAXSACB-LFQPHHBNSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Selectivity was evaluated as the binding affinity between thrombin versus Chymotrypsinogen
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.44, ALogP 4.76, HBA 3, HBD 2, PSA 75.43, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: RRGJXNYBDGUXGY-WMPKNSHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Opioid receptor mu 1 agonism in guinea pig ileum
Measurement: IC50 = 3.08 nM (pChEMBL 8.510000228881836)
Descriptors: MW 498.67, ALogP 2.56, HBA 6, HBD 6, PSA 150.7, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: VNIKIAIFGZCFAJ-HNRBIFIRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Opioid receptor mu 1 agonism in guinea pig ileum
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 526.72, ALogP 3.34, HBA 6, HBD 6, PSA 150.7, QED 0.2
Compound (SMILES): NC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
InChIKey: FWIBHIYGJBNQCZ-FXAWDEMLSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity was evaluated on serine protease TPA.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 450.97, ALogP 1.72, HBA 5, HBD 3, PSA 127.75, QED 0.56
Compound (SMILES): CCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1
InChIKey: PGTZOYPMRUMGFH-LADGPHEKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity was evaluated on serine protease TPA.
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 525.52, ALogP 4.01, HBA 4, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3ccccc3c(Br)c3oc4ccccc4c23)cc1Br
InChIKey: WWEKHDAAECLWTK-RUZDIDTESA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: The compound was tested in vitro for the inhibitory activity against LAR (human Protein-tyrosine phosphatase F)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 695.2, ALogP 9.77, HBA 3, HBD 1, PSA 59.67, QED 0.19
Compound (SMILES): COc1cc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc(OC)c1OC
InChIKey: WUVVOAPMLQTLBJ-NRFANRHFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 491.61, ALogP 3.57, HBA 7, HBD 0, PSA 91.37, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: RBWUMQWKDAKXDV-JGJJZIBLSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Serine protease chymotrypsin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 880.89
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: ZPMVKNYOOOYGCO-VJVHPBAHSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Serine protease chymotrypsin
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 852.84
Compound (SMILES): FC(F)(F)c1cc(COCC(c2ccccc2)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: BUBWRIVYXMCTAG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 432.41, ALogP 4.89, HBA 3, HBD 1, PSA 24.5, QED 0.66
Compound (SMILES): Fc1ccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)cc1
InChIKey: LEPMWVSFBIGRRP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.4, ALogP 5.03, HBA 3, HBD 1, PSA 24.5, QED 0.63
Compound (SMILES): COc1cccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1
InChIKey: XMAPNFVXGZVZLY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 462.43, ALogP 4.9, HBA 4, HBD 1, PSA 33.73, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(COCC(c2ccccc2Cl)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: ZVICQCCUPPVYMV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.85, ALogP 5.54, HBA 3, HBD 1, PSA 24.5, QED 0.57
Compound (SMILES): O=C(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br
InChIKey: BOOMNQMMZXXWGF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: The compound was tested in vitro for the inhibitory activity against LAR (human Protein-tyrosine phosphatase F)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 621.14, ALogP 8.63, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: XNDDFGCHFYFKSW-PSWAGMNNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Opioid receptor mu 1 agonism in guinea pig ileum
Measurement: IC50 = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 470.61, ALogP 1.78, HBA 6, HBD 6, PSA 150.7, QED 0.28
Compound (SMILES): Fc1cc(F)cc(COCC(c2ccccc2)N2CCNCC2)c1
InChIKey: DXBWGWOQIAHGKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 332.39, ALogP 3.13, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): CC(C)(C)c1cc(COCC(c2ccccc2)N2CCNCC2)cc(C(C)(C)C)c1
InChIKey: SKFQAUXRVOPVSQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 408.63, ALogP 5.44, HBA 3, HBD 1, PSA 24.5, QED 0.69
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc3ccccc3n2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BKAIDULGUXNMAB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.46, ALogP 3.76, HBA 6, HBD 0, PSA 82.56, QED 0.61
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc3[nH]ccc3c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: QXPOHFKFFDZLPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.45, ALogP 3.7, HBA 5, HBD 1, PSA 85.46, QED 0.68
Compound (SMILES): Fc1cc(COCC(c2ccccc2)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: CWXSJSDJJDAMBU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 382.4, ALogP 4.01, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](CF)NC[C@@H]1O
InChIKey: GRCJBMPQQMMCPE-JGWLITMVSA-N
Target: Neutral alpha-glucosidase AB (SINGLE PROTEIN), Homo sapiens
UniProt: Q14697
Assay: Competitive Inhibition constant on rice alpha Glucosidase at pH 5.0
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 165.16, ALogP -1.99, HBA 4, HBD 4, PSA 72.72, QED 0.36
Compound (SMILES): CCC(O)[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BBVGWVBGOXTUDE-XUQKIGAKSA-N
Target: Neutral alpha-glucosidase AB (SINGLE PROTEIN), Homo sapiens
UniProt: Q14697
Assay: Competitive Inhibition constant on yeast alpha Glucosidase at pH 6.0
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 191.23, ALogP -2.19, HBA 5, HBD 5, PSA 92.95, QED 0.34
Compound (SMILES): OC1CCN2C[C@H](O)[C@@H](O)[C@H](O)C12
InChIKey: JDVVGAQPNNXQDW-SHIRPBDBSA-N
Target: Neutral alpha-glucosidase AB (SINGLE PROTEIN), Homo sapiens
UniProt: Q14697
Assay: Competitive Inhibition constant on rice alpha Glucosidase at pH 5.0
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 189.21, ALogP -2.48, HBA 5, HBD 4, PSA 84.16, QED 0.34
Compound (SMILES): Clc1cccc(COCC(c2ccccc2)N2CCNCC2)c1
InChIKey: OZEMABLVUYGXRL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 330.86, ALogP 3.5, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(Br)cc2)n2cnnc2)cc1
InChIKey: GGPPBTSXFROGAE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsome
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 354.21, ALogP 3.38, HBA 5, HBD 0, PSA 57.74, QED 0.72
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIKey: VGVRPFIJEJYOFN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 231.89, ALogP 4.01, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): CCCC1C(C(=O)OCC)=C(c2ccccc2)N=C(C)/C1=C(/O)SCC
InChIKey: DQAPCAIOIAMAQE-HEHNFIMWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.52, ALogP 5.37, HBA 5, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): Fc1cccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1F
InChIKey: ZORXDXJSPINJEQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 468.39, ALogP 5.17, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(COCC(c2ccc(Cl)c(Cl)c2)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: WBWPKPCFEIYLFZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.3, ALogP 6.19, HBA 3, HBD 1, PSA 24.5, QED 0.48
Compound (SMILES): COc1ccccc1C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIKey: DUIQFDGXLYKCSP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.43, ALogP 4.9, HBA 4, HBD 1, PSA 33.73, QED 0.59
Compound (SMILES): COc1ccccc1Oc1ccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)cc1
InChIKey: ALMACYDZFBMGOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 452.45, ALogP 4.78, HBA 5, HBD 0, PSA 68.73, QED 0.49
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: UMYBZVYPQATGDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.49, ALogP 3.1, HBA 5, HBD 2, PSA 102.15, QED 0.8
Compound (SMILES): CCCC(CCC)C(=O)OCc1ccc(S(N)(=O)=O)cc1
InChIKey: MSITXBOMUACCFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 313.42, ALogP 2.59, HBA 4, HBD 1, PSA 86.46, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc(OC)c1OC
InChIKey: VKCYYRCBSOAUCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 374.4, ALogP 0.46, HBA 9, HBD 2, PSA 142.73, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3C4C=CC(C4)C3C(=O)O)cc2)s1
InChIKey: XPZCWRLFOWPBIA-HPJYBOFKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 499.55, ALogP 0.45, HBA 9, HBD 4, PSA 198.51, QED 0.39
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: WDIPTEIUSFFSDV-WEMQTCASSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCCC(CCC)C(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: OKUGOWHNAVWQSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 411.93, ALogP 1.79, HBA 5, HBD 3, PSA 149.42, QED 0.6