lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2cc(O)ccc23)O1
InChIKey: DWMBXHWBPZZCTN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.46, ALogP 6.25, HBA 2, HBD 2, PSA 45.25, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C2O)[C@@]1(C)CCC=C(C)C
InChIKey: XIKKSUTXFFVDEF-SSVAQFLFSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant GST-fused SIRT2 expressed in Escherichia coli DH5-alpha using [3H]acetic acid labeled MPSDKTIGG as substrate after overnight incubation by liquid scintillation counting method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 670.93, ALogP 10.79, HBA 6, HBD 3, PSA 111.9, QED 0.06
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
InChIKey: YUFFSWGQGVEMMI-JLNKQSITSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes by radiometric method
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 330.51, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.27
Compound (SMILES): C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32
InChIKey: NFYYATWFXNPTRM-QJICHLCESA-N
Target: Glycine receptor subunit alpha-2/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Inhibition of recombinant human glycine receptor alpha2beta expressed in HEK293 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 322.41, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.8
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-VFZUQKNSSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06760
Assay: Inhibition of degranulated rat neutrophils beta-glucuronidase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 486.52, ALogP 5.15, HBA 7, HBD 4, PSA 124.29, QED 0.14
Compound (SMILES): CCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: YGRSMNBLJITOFR-CGPRNCPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]OXY from kappa opioid receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.55, ALogP 4.17, HBA 8, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): CCCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: GLJAGYKLNFFXBG-ASOMPUMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]OXY from kappa opioid receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 488.58, ALogP 4.56, HBA 8, HBD 0, PSA 109.11, QED 0.31
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CNC(=O)OC(C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JODBVJVNPFVUOM-XQTMCEGFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]OXY from kappa opioid receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 547.6, ALogP 3.5, HBA 10, HBD 1, PSA 147.44, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)Cc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RSHBENYJPBXWBU-MGRBCCQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]OXY from kappa opioid receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 508.57, ALogP 4.22, HBA 8, HBD 0, PSA 109.11, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CCc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: XAUWWWKKHWDDCL-SZMQIRGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]OXY from kappa opioid receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 522.59, ALogP 4.61, HBA 8, HBD 0, PSA 109.11, QED 0.4
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RIGQVRMYJQJFRQ-DJGQEPPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]OXY from kappa opioid receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 530.6, ALogP 3.84, HBA 9, HBD 0, PSA 126.18, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QIJUYZDKQHTIAN-NAVRMEBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]OXY from kappa opioid receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 544.62, ALogP 4.15, HBA 9, HBD 0, PSA 126.18, QED 0.4
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): C/C1=C\C[C@]2(C(C)C)CC[C@@](C)(O2)[C@@H](O)CC/C(C)=C/CC1
InChIKey: SSBZLMMXFQMHDP-REDNKFHQSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-induced STAT3 activation in human HeLa cells expressing STAT3 (unknown origin) preincubated for 15 mins followed by IFN-gamma addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 15840 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.49, ALogP 5.17, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1O
InChIKey: SPWBEELZNSXNME-CMDGGOBGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Korea/01310/2001 (H9N2)) neuraminidase after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 23120 nM (pChEMBL 4.639999866485596)
Descriptors: MW 314.34, ALogP 3.32, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): N[C@@H](CSS(=O)(=O)O)C(=O)O
InChIKey: NOKPBJYHPHHWAN-REOHCLBHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 201.22, ALogP -1.07, HBA 5, HBD 3, PSA 117.69, QED 0.39
Compound (SMILES): Cc1cc(O)cc(O)c1C(=O)O
InChIKey: AMKYESDOVDKZKV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 168.15, ALogP 1.1, HBA 3, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@H](Cc1ccc(O)c(Cl)c1)C(=O)O
InChIKey: KCOKHEIACSQLBQ-ORAHPGNNSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 327.72, ALogP 0.89, HBA 5, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O
InChIKey: KCOKHEIACSQLBQ-YEZKRMTDSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 327.72, ALogP 0.89, HBA 5, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O
InChIKey: ZNJFBWYDHIGLCU-HWKXXFMVSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant full-length human N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) using phenanthrenequinone as substrate in presence of NADPH generating system
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 210.27, ALogP 2.41, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): Oc1c(Br)cc(Cc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c1O
InChIKey: CVTMBOIHOUULML-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 27480 nM (pChEMBL 4.559999942779541)
Descriptors: MW 626.71, ALogP 5.91, HBA 4, HBD 4, PSA 80.92, QED 0.25
Compound (SMILES): O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1
InChIKey: NHKCCADZVLTPPO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 600.71, ALogP 0.85, HBA 9, HBD 6, PSA 208.92, QED 0.22
Compound (SMILES): O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCN1
InChIKey: SXTGVXKFOVZYIK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 586.69, ALogP 0.46, HBA 9, HBD 6, PSA 208.92, QED 0.22
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O
InChIKey: CUFAXDWQDQQKFF-DEOSSOPVSA-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 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 392.5, ALogP 5.82, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: RAIDHOLJIAWOMY-DKQGWWAXSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant human ARK5
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): 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 J/8178/09 neuraminidase by chemiluminescence based assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
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: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant human ARK5
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: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 4831 nM (pChEMBL 5.320000171661377)
Descriptors: MW 381.38, ALogP 3.49, HBA 7, HBD 0, PSA 76.11, QED 0.52
Compound (SMILES): C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(O)c(OC)c1)O2
InChIKey: ITDOFWOJEDZPCF-FNINDUDTSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by Lineweaver-Burk plot/Dixon plot analysis
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
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: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for the inhibition of Chymotrypsinogen
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.65, ALogP 5.57, HBA 5, HBD 0, PSA 69.67, QED 0.3
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@@](C)(O)[C@@H]12
InChIKey: RDJAFOWISVMOJY-PWNZVWSESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human primary glial cells assessed as reduction in LPS-induced IL-1beta release
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 248.32, ALogP 2.36, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)O
InChIKey: SECPZKHBENQXJG-FPLPWBNLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from Homo sapiens (human) PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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: 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 = 5011.9 nM (pChEMBL 5.300000190734863)
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\C/C=C\CCCCCCC(=O)O
InChIKey: HOBAELRKJCKHQD-QNEBEIHSSA-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 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 306.49, ALogP 6.44, HBA 1, HBD 1, PSA 37.3, QED 0.28
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1O
InChIKey: HZKNHDLUFBYIQN-VMPITWQZSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 232.28, ALogP 3, HBA 2, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): O=C(OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: JCGHAEBIBSEQAD-WZASNERQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin-catalyzed hydrolysis of fibrinogen
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin-catalyzed hydrolysis of fibrinogen
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 784.54, ALogP 0.36, HBA 22, HBD 14, PSA 388.42, QED 0.07
Compound (SMILES): O=c1cc(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: ZSYPIPFQOQGYHH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Noncompetitive inhibition of human recombinant BACE-1 by Dixon plot analysis
Measurement: Ki = 82600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H](CCc2ccc(O)c(O)c2)C[C@H](O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YPTMXINWVADWFE-ULBMCJIESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused PPARalpha ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 494.54, ALogP 0.3, HBA 10, HBD 8, PSA 180.3, QED 0.2
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused PPARalpha ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.54, ALogP 0.01, HBA 11, HBD 9, PSA 200.53, QED 0.18
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H](CCc2ccc(O)cc2)C[C@H](O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WRUJLWFLDOUUHV-UYJXDEQJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused PPARalpha ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.54, ALogP 0.6, HBA 9, HBD 7, PSA 160.07, QED 0.25
Compound (SMILES): CC(=O)Oc1c2oc3cc(O)c(O)cc3c2c(OC(C)=O)c2oc3cc(O)c(O)cc3c12
InChIKey: CCNILPFRYYKQOP-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase (unknown origin)
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 438.34, ALogP 4.16, HBA 10, HBD 4, PSA 159.8, QED 0.18
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: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant human ARK5
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: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant human ARK5
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: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant human ARK5
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: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant human ARK5
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): 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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding of 17 beta-estradiol to human Estrogen receptor beta
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 432.38, ALogP -0.64, HBA 10, HBD 6, PSA 173.98, QED 0.31
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
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 592.82, ALogP 7.77, HBA 5, HBD 3, PSA 104.06, QED 0.24
Compound (SMILES): O=C1CC(c2ccc(O)cc2O)Oc2cc(O)cc(O)c21
InChIKey: QBLQLKNOKUHRCH-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.64
Compound (SMILES): O=C(O)c1cccc2nc3ccccc3nc12
InChIKey: JGCSKOVQDXEQHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 10 mins before acetylthiocholine iodide substrate addition
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 224.22, ALogP 2.48, HBA 3, HBD 1, PSA 63.08, QED 0.64
Compound (SMILES): COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O
InChIKey: WRFQRUBJBPLPAM-UHFFFAOYSA-N
Target: 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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): c1ccc(Cc2nnc(N3CCN(c4ccccc4)CC3)c3ccccc23)cc1
InChIKey: PMNLMFUHSIYHHB-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 = 4237 nM (pChEMBL 5.369999885559082)
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), 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 = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 381.48, ALogP 3.94, HBA 5, HBD 0, PSA 45.15, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: NTZIYOUDVSCPRE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 1327 nM (pChEMBL 5.880000114440918)
Descriptors: MW 449.48, ALogP 4.96, HBA 5, HBD 0, PSA 45.15, QED 0.44
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3C(C)C)CC1
InChIKey: DXBRVISEKVIIAR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.57, ALogP 5.35, HBA 4, HBD 0, PSA 37.71, QED 0.62
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](CC(=O)N2CCCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: SPGSQKKTHWOODB-BVSLBCMMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.59, ALogP 2.28, HBA 5, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): CC(C)c1cccc(C2CCN(C(=O)[C@H]3CC[C@H](CC(=O)N4CCCCC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: ZABUEZYWKJKVJI-MZBJOSPHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 497.68, ALogP 4.46, HBA 4, HBD 2, PSA 89.95, QED 0.45
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1
InChIKey: LGUUOHMUYOBFQP-MAARLIENSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.15, ALogP 5.32, HBA 4, HBD 3, PSA 73.83, QED 0.33
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NCc1ccccc1
InChIKey: DWMCRHSIZLSSQY-LFIBNONCSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 315.38, ALogP 3.7, HBA 2, HBD 2, PSA 68.68, QED 0.57
Compound (SMILES): CC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: MGDLXWNOFLIMLL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.6, ALogP 7.18, HBA 5, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: SIHDSSYICQEWRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): CC(C)(O)C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: PWOYMKJIMNIRGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.66, ALogP 6.93, HBA 6, HBD 2, PSA 85.22, QED 0.24
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#CCO)c2c1CCCC2
InChIKey: LSQBHBUVOUMWSA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.6, ALogP 6.15, HBA 6, HBD 2, PSA 85.22, QED 0.28
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: JPZXODFKBNJWRN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 406.49, ALogP 3.81, HBA 6, HBD 0, PSA 68.94, QED 0.51
Compound (SMILES): NC(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: BXINLBSXEZUXRW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), 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 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 424.51, ALogP 3.04, HBA 6, HBD 1, PSA 88.24, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: QRGLOHALUOQSDT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 460.56, ALogP 2.59, HBA 7, HBD 1, PSA 105.31, QED 0.49
Compound (SMILES): CN(C)Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: YAHTVMUYWFSGED-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), 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 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 438.58, ALogP 4, HBA 6, HBD 0, PSA 48.39, QED 0.45
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O
InChIKey: OZWKMVRBQXNZKK-NSHDSACASA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42 in human HeLa cells by Flow cytometric G-trap effector binding assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 255.27, ALogP 2.29, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): C[C@H](O)C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: BHFPIRBQUYNQBU-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.63, ALogP 6.54, HBA 6, HBD 2, PSA 85.22, QED 0.26
Compound (SMILES): COCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: HCESSSWSQIVDJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.63, ALogP 6.81, HBA 6, HBD 1, PSA 74.22, QED 0.25
Compound (SMILES): COCCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: PBWAQRHLZVZJGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.66, ALogP 7.2, HBA 6, HBD 1, PSA 74.22, QED 0.17
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#Cc2cccnc2)c2c1CCCC2
InChIKey: NUJKYSJRDHOZSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.66, ALogP 7.6, HBA 6, HBD 1, PSA 77.88, QED 0.18
Compound (SMILES): CCC#CCOc1cc(COc2cccc(C(F)(F)F)c2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: NWDFSOFWSIMVJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): CC(=O)NCc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: FVUDSNFHNJZONL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 452.56, ALogP 3.58, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): CC(C)(N)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: WLZLUGVHAHGDCQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 438.58, ALogP 4.14, HBA 6, HBD 1, PSA 71.17, QED 0.51
Compound (SMILES): O=C(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: OKUDYOSQRBEFPD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.49, ALogP 3.64, HBA 6, HBD 1, PSA 82.45, QED 0.52
Compound (SMILES): OCc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: TWEPAIWYLUBDHG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 2448 nM (pChEMBL 5.610000133514404)
Descriptors: MW 411.51, ALogP 3.43, HBA 6, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1
InChIKey: ZESFDAKNYJQYKO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 350.4, ALogP 3, HBA 5, HBD 2, PSA 108.87, QED 0.75
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(ccc3c2[nH]c2cc(O)c(C)cc23)O1
InChIKey: WWXYBSVWYPHUPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.46, ALogP 6.25, HBA 2, HBD 2, PSA 45.25, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/Cc1cc(O)ccc1O)C(=O)O
InChIKey: HVLZHPCKWVKAQH-IRQOBONWSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal mucosa assessed as reduction in glucose production using sucrose as substrate measured after 40 mins by glucose oxidase assay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.45, ALogP 5.12, HBA 3, HBD 3, PSA 77.76, QED 0.33
Compound (SMILES): COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
InChIKey: ACTIUHUUMQJHFO-UPTCCGCDSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 863.36, ALogP 17.85, HBA 4, HBD 0, PSA 52.6, QED 0.05
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChIKey: ZBOKFHZIWKIWRZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(Cl)c(O)c(OC)c3-2)CCN1C
InChIKey: HRPJZDTZANKXQI-LBPRGKRZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from adrenergic Alpha-1B receptor in rat brain membrane
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 361.83, ALogP 3.52, HBA 5, HBD 2, PSA 62.16, QED 0.86
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2cc(O)ccc23)O1
InChIKey: DWMBXHWBPZZCTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.46, ALogP 6.25, HBA 2, HBD 2, PSA 45.25, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C2O)[C@@]1(C)CCC=C(C)C
InChIKey: XIKKSUTXFFVDEF-SSVAQFLFSA-N
Target: DNA polymerase lambda (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGP5
Assay: Inhibition of recombinant human His-tagged DNA polymerase lambda assessed as reduction in [3H]dTTP incorporation using poly(dA)/oligo(dT)18 as template/primer preincubated for 10 mins followed by template/primer addition measured after 60 mins
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 670.93, ALogP 10.79, HBA 6, HBD 3, PSA 111.9, QED 0.06
Compound (SMILES): C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32
InChIKey: NFYYATWFXNPTRM-QJICHLCESA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Inhibition of recombinant human glycine receptor alpha3beta expressed in HEK293 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 322.41, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1O
InChIKey: SPWBEELZNSXNME-CMDGGOBGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sw/Kor/CAH1/04 (H1N1) KCTC 11165BP neuraminidase after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 28120 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.34, ALogP 3.32, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): N[C@@H](CSS(=O)(=O)O)C(=O)O
InChIKey: NOKPBJYHPHHWAN-REOHCLBHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 201.22, ALogP -1.07, HBA 5, HBD 3, PSA 117.69, QED 0.39
Compound (SMILES): Cc1cc(O)cc(O)c1C(=O)O
InChIKey: AMKYESDOVDKZKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChe (unknown origin) incubated for 0.25 hrs by DTNB-reagent based Ellman's method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 168.15, ALogP 1.1, HBA 3, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@H](Cc1ccc(O)c(Cl)c1)C(=O)O
InChIKey: KCOKHEIACSQLBQ-ORAHPGNNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 327.72, ALogP 0.89, HBA 5, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O
InChIKey: KCOKHEIACSQLBQ-YEZKRMTDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.72, ALogP 0.89, HBA 5, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O
InChIKey: ZNJFBWYDHIGLCU-HWKXXFMVSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in E. coli. In each case, a discontinuous radiometric assay may be used to monitor the inhibition of progesterone reduction (20-ketosteroid reduction) catalyzed by AKR1C1, the inhibition of Δ4-AD reduction (17-ketosteroid reduction) catalyzed by AKR1C3, and the inhibition of 5α-DHT reduction (3-ketosteroid reduction) catalyzed by AKR1C2 and AKR1C4 (by measuring the formation of 20α-hydroxyprogesterone, testosterone or 3α-androstanediol by radiochromatography). Secondary screens of the compounds of interest include: (a) a full-screen against all nine human recombinant AKR enzymes to ensure there are no-intended off-target effects (in this context AKR1B10 (retinal reductase; SEQ ID NO:5) has been shown to be potently inhibited by N-phenylanthranilates) (Endo et al., 2010, Biol. Pharm. Bull. 33:886-90); (b) a screen against COX-1 and COX-2 to reaffirm that compounds do not act as NSAIDs; and (c) an expanded screen against other nuclear receptors (especially other steroid hormone receptors).
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 210.27, ALogP 2.41, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): Oc1c(Br)cc(Cc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c1O
InChIKey: CVTMBOIHOUULML-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 17430 nM (pChEMBL 4.760000228881836)
Descriptors: MW 626.71, ALogP 5.91, HBA 4, HBD 4, PSA 80.92, QED 0.25
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O
InChIKey: CUFAXDWQDQQKFF-DEOSSOPVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.5, ALogP 5.82, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: RAIDHOLJIAWOMY-DKQGWWAXSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human Aurora-B using tetra(LRRWLSG) as substrate
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.65, ALogP 6.9, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): CC1(C)C=Cc2c(ccc([C@@H]3COc4c(ccc5c4C=CC(C)(C)O5)C3)c2O)O1
InChIKey: CJUFYKORDZSOLF-INIZCTEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.48, ALogP 5.48, HBA 4, HBD 1, PSA 47.92, QED 0.7