lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)CN(c1cc(N(CCC)CCC)n2nccc2n1)c1ccc(OC)cc1Cl
InChIKey: OFIASSLJWCJYNI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 427.98, ALogP 5.73, HBA 6, HBD 0, PSA 45.9, QED 0.39
Compound (SMILES): C=CCN(c1cc(N(CCC)CCC)n2nccc2n1)c1ccc(OC)cc1Cl
InChIKey: KPHGNPJLAYZDKV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 413.95, ALogP 5.34, HBA 6, HBD 0, PSA 45.9, QED 0.42
Compound (SMILES): CCCN(CCC)c1cc(N(CC2CC2)c2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: NINWBDIMEPUOKY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 427.98, ALogP 5.57, HBA 6, HBD 0, PSA 45.9, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(C)(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1
InChIKey: DMFYWVSGUMHBCM-TVIOGVOPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 using Boc-Lys (acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 582.7, ALogP 3.44, HBA 7, HBD 4, PSA 146.3, QED 0.23
Compound (SMILES): Cc1cc(C)n(CO)n1
InChIKey: OBENDWOJIFFDLZ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease using urea as substrate after 15 min by indophenol-based spectrophotometric analysis
Measurement: IC50 = 94300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 126.16, ALogP 0.45, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CN(C)C(=O)N2
InChIKey: DRKGLYHLBGWKHL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD4 by peptide displacement assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 257.29, ALogP 2.94, HBA 3, HBD 1, PSA 58.37, QED 0.85
Compound (SMILES): Cc1noc(C)c1-c1ccccc1
InChIKey: BHAXDAUULXCVEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD4 by peptide displacement assay
Measurement: IC50 = 84200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 173.21, ALogP 2.96, HBA 2, HBD 0, PSA 26.03, QED 0.66
Compound (SMILES): CC(=O)c1cccc(-c2c(C)noc2C)c1
InChIKey: PQDJCPDVQWLFCE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD4 by peptide displacement assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 215.25, ALogP 3.16, HBA 3, HBD 0, PSA 43.1, QED 0.72
Compound (SMILES): CCOc1cccc(-c2c(C)noc2C)c1
InChIKey: WXDQJUHQGQVRKB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD4 by peptide displacement assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 217.27, ALogP 3.36, HBA 3, HBD 0, PSA 35.26, QED 0.79
Compound (SMILES): Cc1noc(C)c1-c1cccc(C(C)O)c1
InChIKey: FXWIWZBTSLATJR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD4 by peptide displacement assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 217.27, ALogP 3.01, HBA 3, HBD 1, PSA 46.26, QED 0.84
Compound (SMILES): CCOC(=O)c1cc(OCC)cc(-c2c(C)noc2C)c1
InChIKey: JIXMVLQGJGPIIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD4 by peptide displacement assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 289.33, ALogP 3.53, HBA 5, HBD 0, PSA 61.56, QED 0.79
Compound (SMILES): CCOc1cc(C(=O)O)cc(-c2c(C)noc2C)c1
InChIKey: GAMMHRRBGXCHRX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD4 by peptide displacement assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 261.28, ALogP 3.06, HBA 4, HBD 1, PSA 72.56, QED 0.92
Compound (SMILES): CCOc1cc(C(C)=O)cc(-c2c(C)noc2C)c1
InChIKey: MFVHCTKKQRFPQC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD4 by peptide displacement assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 259.3, ALogP 3.56, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): CCOc1cc(-c2c(C)noc2C)cc(C(C)O)c1
InChIKey: AONNGYBECNOVTK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of H4Ac4 peptide from first bromodomain of human BRD4 by peptide displacement assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 261.32, ALogP 3.41, HBA 4, HBD 1, PSA 55.49, QED 0.92
Compound (SMILES): Cc1cc(C)n(/N=C/c2cccs2)c(=O)c1C#N
InChIKey: AOQNMWIYQMEJHC-OVCLIPMQSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 257.32, ALogP 2.28, HBA 5, HBD 0, PSA 58.15, QED 0.77
Compound (SMILES): Cc1sc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(O)cc1
InChIKey: UPYQSAFSUDDQJN-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 366.44, ALogP 0.87, HBA 7, HBD 5, PSA 110.38, QED 0.55
Compound (SMILES): C=CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2C)cc1
InChIKey: VEWXOYYSRUHCPZ-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 406.5, ALogP 1.73, HBA 7, HBD 4, PSA 99.38, QED 0.52
Compound (SMILES): Cc1sc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: OYQCMVGIBJEEOT-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.55, ALogP 3.03, HBA 7, HBD 4, PSA 90.15, QED 0.48
Compound (SMILES): CCOc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2C)cc1
InChIKey: MBTYCWPMPCMIAK-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 394.49, ALogP 1.56, HBA 7, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): COc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2C)cc1
InChIKey: GFVKEGWVQAJQAK-SFKBXODTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.46, ALogP 1.17, HBA 7, HBD 4, PSA 99.38, QED 0.62
Compound (SMILES): Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)sc1Cc1ccc(Cl)cc1
InChIKey: RLPKQMBDGCYRPW-CUWKQTPXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 384.88, ALogP 1.82, HBA 6, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)sc1Cc1ccc(C(C)(C)C)cc1
InChIKey: JRMIAXVGZDIABG-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.54, ALogP 2.46, HBA 6, HBD 4, PSA 90.15, QED 0.63
Compound (SMILES): Cc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2C)cc1
InChIKey: AQOBORCGEANQJA-SFKBXODTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 364.46, ALogP 1.47, HBA 6, HBD 4, PSA 90.15, QED 0.66
Compound (SMILES): CCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2C)cc1
InChIKey: QACWTFAADVHMKJ-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 378.49, ALogP 1.72, HBA 6, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): CCCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2C)cc1
InChIKey: HDZGUPFVEHRNJD-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.52, ALogP 2.11, HBA 6, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): CCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Br)c2C)cc1
InChIKey: YFVFERGZEHBXRN-LQDZTQBFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 457.39, ALogP 2.49, HBA 6, HBD 4, PSA 90.15, QED 0.55
Compound (SMILES): CCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2C)cc1
InChIKey: VJEOLZFQMIWUEA-UVNCQSPWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.52, ALogP 1.73, HBA 7, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): CCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2C)cc1
InChIKey: TWEWMTALRDAMPI-XIKSMUEASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 392.52, ALogP 2.03, HBA 6, HBD 4, PSA 90.15, QED 0.63
Compound (SMILES): NC(=O)c1c(CSCC(=O)Oc2ccccc2C(=O)O)no[n+]1[O-]
InChIKey: KQWWBNQCZRICPS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at thromboxane receptor in human blood assessed as inhibition of U-46619-induced effect
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 353.31, ALogP -0.06, HBA 8, HBD 2, PSA 159.66, QED 0.39
Compound (SMILES): NC(=O)c1nonc1CSCC(=O)Oc1ccccc1C(=O)O
InChIKey: IETVUKFMWBACKY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at thromboxane receptor in human blood assessed as inhibition of U-46619-induced effect
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 337.31, ALogP 0.71, HBA 8, HBD 2, PSA 145.61, QED 0.55
Compound (SMILES): COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3[N+](=O)[O-])CC2)c(OC)c1OC
InChIKey: JEWIXNITEVWRQP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 516.56, ALogP 1.44, HBA 10, HBD 3, PSA 165.51, QED 0.17
Compound (SMILES): COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3cccc(C)c3)CC2)c(OC)c1OC
InChIKey: NGZZNFJMCZDTRQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 604.71, ALogP 3.09, HBA 9, HBD 4, PSA 151.47, QED 0.18
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(C(=O)NC(=N)N)ccc2OCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1
InChIKey: NTWNSVNMUKHPBM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 618.74, ALogP 3.35, HBA 9, HBD 4, PSA 151.47, QED 0.17
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)NC(=N)N)ccc2OCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1
InChIKey: VKQUNAQDPJXNJU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 620.71, ALogP 2.79, HBA 10, HBD 4, PSA 160.7, QED 0.17
Compound (SMILES): COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccc(C#N)cc3)CC2)c(OC)c1OC
InChIKey: GGLQQIXKZWYXBH-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 615.69, ALogP 2.66, HBA 10, HBD 4, PSA 175.26, QED 0.18
Compound (SMILES): COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccccc3[N+](=O)[O-])CC2)c(OC)c1OC
InChIKey: YZVWKJMWZXLVFK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 635.68, ALogP 2.69, HBA 11, HBD 4, PSA 194.61, QED 0.09
Compound (SMILES): COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NS(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC
InChIKey: ZWWMKZCRQWIVFE-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 640.76, ALogP 2.64, HBA 10, HBD 4, PSA 168.54, QED 0.16
Compound (SMILES): COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccc(Cl)cc3)CC2)c(OC)c1OC
InChIKey: UOQCXICMAPYBFQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 625.13, ALogP 3.44, HBA 9, HBD 4, PSA 151.47, QED 0.18
Compound (SMILES): COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccc(Cl)cc3Cl)CC2)c(OC)c1OC
InChIKey: JYUIOKIJTPLVGE-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 659.57, ALogP 4.09, HBA 9, HBD 4, PSA 151.47, QED 0.17
Compound (SMILES): COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3cccs3)CC2)c(OC)c1OC
InChIKey: DJNNIAKTOAOWIO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 596.71, ALogP 2.85, HBA 10, HBD 4, PSA 151.47, QED 0.18
Compound (SMILES): COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3sccc3C)CC2)c(OC)c1OC
InChIKey: PKBMYKOFRVDWAP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 610.74, ALogP 3.15, HBA 10, HBD 4, PSA 151.47, QED 0.18
Compound (SMILES): COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccsc3)CC2)c(OC)c1OC
InChIKey: GDOXGNMBTADPHG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 596.71, ALogP 2.85, HBA 10, HBD 4, PSA 151.47, QED 0.18
Compound (SMILES): COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccccc3)CC2)c(OC)c1OC
InChIKey: XPQVSFJUUZJCDR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 604.71, ALogP 3.17, HBA 9, HBD 4, PSA 151.47, QED 0.13
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(C(=O)NC(=N)N)ccc2OCCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1
InChIKey: PEDLWHVYCCZYHA-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 632.76, ALogP 3.74, HBA 9, HBD 4, PSA 151.47, QED 0.12
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)NC(=N)N)ccc2OCCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1
InChIKey: FPQJAKQEXYFLBN-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 634.73, ALogP 3.18, HBA 10, HBD 4, PSA 160.7, QED 0.12
Compound (SMILES): COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccccc3[N+](=O)[O-])CC2)c(OC)c1OC
InChIKey: ABJNTKBHLNZIAO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 649.7, ALogP 3.08, HBA 11, HBD 4, PSA 194.61, QED 0.07
Compound (SMILES): COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NS(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC
InChIKey: AMVZKGKPUOJLBR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 654.79, ALogP 3.03, HBA 10, HBD 4, PSA 168.54, QED 0.12
Compound (SMILES): COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccc(C(F)(F)F)cc3)CC2)c(OC)c1OC
InChIKey: JCSZWUZQDJYAEG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 672.71, ALogP 4.19, HBA 9, HBD 4, PSA 151.47, QED 0.12
Compound (SMILES): COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c(OC)c1OC
InChIKey: JYYOBDLKOTVEQC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 673.6, ALogP 4.48, HBA 9, HBD 4, PSA 151.47, QED 0.12
Compound (SMILES): COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccc(Cl)cc3Cl)CC2)c(OC)c1OC
InChIKey: DTDLSVFBVUJPMQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 673.6, ALogP 4.48, HBA 9, HBD 4, PSA 151.47, QED 0.12
Compound (SMILES): COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3cccs3)CC2)c(OC)c1OC
InChIKey: RLWBQAMNUFUHJR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 610.74, ALogP 3.24, HBA 10, HBD 4, PSA 151.47, QED 0.13
Compound (SMILES): COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3sccc3C)CC2)c(OC)c1OC
InChIKey: BXRRBFIFVZRKCB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 624.76, ALogP 3.54, HBA 10, HBD 4, PSA 151.47, QED 0.13
Compound (SMILES): COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccsc3)CC2)c(OC)c1OC
InChIKey: NKTJGQXYSDJXJE-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 610.74, ALogP 3.24, HBA 10, HBD 4, PSA 151.47, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)NC12NC(=O)C3(O)C4C5CC(C6C5C3C61)C42
InChIKey: ZNRTXPPHWVQQNY-FAXFBRHUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.57, ALogP -2.6, HBA 7, HBD 7, PSA 182.88, QED 0.19
Compound (SMILES): Cc1cnc(Cl)nc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: WUGTZEYJRXUQPX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 300.75, ALogP 2.86, HBA 3, HBD 1, PSA 63.08, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccn2)cc1
InChIKey: HGBLZLQAXKDDAN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 251.29, ALogP 2.5, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2cccnc2)cc1
InChIKey: WIYWESAZRVBUAW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 251.29, ALogP 2.5, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccncc2)cc1
InChIKey: LRAYKAVORHCZJI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 251.29, ALogP 2.5, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): Cc1cccc(C#Cc2ccc(CCC(=O)O)cc2)n1
InChIKey: AVAPGBWGSJATFN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 265.31, ALogP 2.81, HBA 2, HBD 1, PSA 50.19, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ncccc2[N+](=O)[O-])cc1
InChIKey: DNJHYWBKNABYNC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 296.28, ALogP 2.41, HBA 4, HBD 1, PSA 93.33, QED 0.53
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2cccnc2Cl)cc1
InChIKey: IVDQQFPGYPIMBR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 285.73, ALogP 3.15, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccc(Cl)nc2)cc1
InChIKey: YGQNAZNEBOVTPW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 285.73, ALogP 3.15, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): Cc1cnc(F)c(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIKey: RONMIEGYFXCWGN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 283.3, ALogP 2.95, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccnc(Cl)n2)cc1
InChIKey: WOYQYFYAHJQHMC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 286.72, ALogP 2.55, HBA 3, HBD 1, PSA 63.08, QED 0.7
Compound (SMILES): COc1nccc(C#Cc2ccc(CCC(=O)O)cc2)n1
InChIKey: QYLXOZFONJBCMI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 282.3, ALogP 1.9, HBA 4, HBD 1, PSA 72.31, QED 0.87
Compound (SMILES): Cc1cc(C#Cc2ccc(CCC(=O)O)cc2)nc(Cl)n1
InChIKey: BNLHRAHBMGBALX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 300.75, ALogP 2.86, HBA 3, HBD 1, PSA 63.08, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2cncs2)cc1
InChIKey: RYDNXMOELJRUBG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 257.31, ALogP 2.56, HBA 3, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2cccs2)cc1
InChIKey: CMDDCWRAYXGZLH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 256.33, ALogP 3.17, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1ccsc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: NGAKQDPZSMVXHL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 270.35, ALogP 3.47, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1cc(C#Cc2ccc(CCC(=O)O)cc2)ccn1
InChIKey: PRUIPGMGXAMVBJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 265.31, ALogP 2.81, HBA 2, HBD 1, PSA 50.19, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccnc(F)c2)cc1
InChIKey: DVZPUDJNVCUGQO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 269.28, ALogP 2.64, HBA 2, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccnc(Cl)c2)cc1
InChIKey: DSHVYEATTQFIOQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 285.73, ALogP 3.15, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): COc1cc(C#Cc2ccc(CCC(=O)O)cc2)ccn1
InChIKey: IAGIKUMNVFEAKO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 281.31, ALogP 2.51, HBA 3, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccnc(Oc3ccccc3)c2)cc1
InChIKey: RHQDCOIZYRTXGB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 343.38, ALogP 4.29, HBA 3, HBD 1, PSA 59.42, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccnc(-c3ccccc3)c2)cc1
InChIKey: IWVBSMUDXKFSGU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 327.38, ALogP 4.17, HBA 2, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): Cc1ccccc1-c1cc(C#Cc2ccc(CCC(=O)O)cc2)ccn1
InChIKey: ISQCGRVJAQFEHB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 341.41, ALogP 4.47, HBA 2, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): Cc1cnc(F)cc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: XNROIMFDVRJKEX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 283.3, ALogP 2.95, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): Cc1c(C#Cc2ccc(CCC(=O)O)cc2)ccnc1F
InChIKey: OYFLGUKVSMZHRL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 283.3, ALogP 2.95, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): Cc1c(C#Cc2ccc(CCC(=O)O)cc2)ccnc1Cl
InChIKey: NHZBUMAJMQFDNT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 299.76, ALogP 3.46, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): C=CCc1c(C#Cc2ccc(CCC(=O)O)cc2)ccnc1Cl
InChIKey: JFVRKDBXQCMSTP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 325.8, ALogP 3.88, HBA 2, HBD 1, PSA 50.19, QED 0.52
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccnc(Cl)c2Cc2ccccc2)cc1
InChIKey: KLPGEXLWBNHHIB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.86, ALogP 4.74, HBA 2, HBD 1, PSA 50.19, QED 0.52
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccnc3cc(Cl)ccc23)cc1
InChIKey: PXMPYXABNVTNOP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 335.79, ALogP 4.31, HBA 2, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2cc(Cl)nc(Cl)c2)cc1
InChIKey: GCWBKYDSSJIRNJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 320.17, ALogP 3.81, HBA 2, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): Cc1c(C#Cc2ccc(CCC(=O)O)cc2)cc(Cl)nc1Cl
InChIKey: ZBRXZLHQRDGPNZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 334.2, ALogP 4.11, HBA 2, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): O=C(O)C1CC1c1ccc(C#Cc2cc(Cl)nc(Cl)c2)cc1
InChIKey: WFWPUSGERNZBOW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 332.19, ALogP 3.98, HBA 2, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: ZOPNBMMVVZRSGH-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.45, ALogP 6.53, HBA 2, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: BZCALJIHZVNMGJ-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human C-terminal eYFP-tagged FFA1 receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by BRET assay
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CJRASSAFVIXUOU-GDNBJRDFSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 268.27, ALogP 3.06, HBA 3, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): Cc1ccccc1C(=O)/C=C(\O)C(=O)O
InChIKey: KOARCYOFRFSLQT-POHAHGRESA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 206.2, ALogP 1.7, HBA 3, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: JLYBBRAAICDTIS-AYEHCKLZSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 476.74, ALogP 5.47, HBA 4, HBD 4, PSA 80.92, QED 0.4
Compound (SMILES): CCC(c1nc2ccsc2c(=O)[nH]1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: NEWVQAJNFKRYTG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.51, ALogP 3.24, HBA 5, HBD 2, PSA 92.08, QED 0.65
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: KNGIOGDQNGEKIC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.63, ALogP 4.76, HBA 6, HBD 1, PSA 81.22, QED 0.38
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1F)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: NPFWPRSLXJQSMA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 492.62, ALogP 4.9, HBA 6, HBD 1, PSA 81.22, QED 0.36
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1cccc(F)c1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: ZDDJSBGQRXQJAK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.62, ALogP 4.9, HBA 6, HBD 1, PSA 81.22, QED 0.36
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccc(Cl)cc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: NGLKSVAOSNSXCK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 509.08, ALogP 5.41, HBA 6, HBD 1, PSA 81.22, QED 0.33
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccc(C)cc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: MOFRSXASEHGMKB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.66, ALogP 5.07, HBA 6, HBD 1, PSA 81.22, QED 0.36
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: GNDFIBDHVNBRDL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.66, ALogP 4.77, HBA 7, HBD 1, PSA 90.45, QED 0.34
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1CC1CC1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: AHMZTBVDDWWCJE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.6, ALogP 4.12, HBA 6, HBD 1, PSA 81.22, QED 0.54
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccn1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: WKOKWBNKOMFALB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 475.62, ALogP 4.15, HBA 7, HBD 1, PSA 94.11, QED 0.39
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1cccnc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: PYZJEBUGEMSRBU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 475.62, ALogP 4.15, HBA 7, HBD 1, PSA 94.11, QED 0.39
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccncc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: UPOOHJZRJIRDMH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 475.62, ALogP 4.15, HBA 7, HBD 1, PSA 94.11, QED 0.39
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1cc(C)on1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: GUXSBUIOWRGKPQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 479.61, ALogP 4.05, HBA 8, HBD 1, PSA 107.25, QED 0.39
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1cscn1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: NFSUCTUBXVJXNX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 481.65, ALogP 4.21, HBA 8, HBD 1, PSA 94.11, QED 0.39
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCCN)C(=O)c1ccc(C)cc1
InChIKey: ZKLUXJVIKUKJPV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 488.66, ALogP 5.15, HBA 6, HBD 1, PSA 81.22, QED 0.31
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CC1CNCCO1)C(=O)c1ccc(C)cc1
InChIKey: GTIGXWIHGBUANI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 516.67, ALogP 4.4, HBA 7, HBD 1, PSA 76.46, QED 0.38
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(C(=O)c1ccc(C)cc1)C1CCNCC1
InChIKey: YKBXLYRXVGDXIF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 500.67, ALogP 5.16, HBA 6, HBD 1, PSA 67.23, QED 0.38