lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(CCc2ccc(O)cc2)oc2cccc(O)c12
InChIKey: OJTWDWWQKJAYNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor expressed in stable HEK cells membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 282.3, ALogP 2.99, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=c1cc(CCc2ccco2)oc2cccc(O)c12
InChIKey: YAGAYLNWVIETLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor expressed in stable HEK cells membranes
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 256.26, ALogP 2.88, HBA 4, HBD 1, PSA 63.58, QED 0.78
Compound (SMILES): O=c1cc(COCc2ccccc2)oc2cccc(O)c12
InChIKey: DFBUVMKHEPWIOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor expressed in stable HEK cells membranes
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.3, ALogP 3.22, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): Cc1cc(C(N)=O)c2nc(-c3ccc(-c4cncc(C(=O)N5CCCC5)c4)cc3)[nH]c2c1
InChIKey: JZOMEHJCQRTJSD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by multilabel plate reader analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.49, ALogP 3.94, HBA 4, HBD 2, PSA 104.97, QED 0.52
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(C(=O)N5CCCC5)nc4)cc3)nc12
InChIKey: FGYMYGOISDHDDF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.47, ALogP 3.63, HBA 4, HBD 2, PSA 104.97, QED 0.53
Compound (SMILES): Cc1cc(C(N)=O)c2nc(-c3ccc(-c4ccc(C(=O)N5CCCC5)nc4)cc3)[nH]c2c1
InChIKey: ZRIJWVHRWKQLIG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 425.49, ALogP 3.94, HBA 4, HBD 2, PSA 104.97, QED 0.52
Compound (SMILES): CC(=O)Nc1ccccc1-c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: UPOPLMRHMSSHQV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 370.41, ALogP 3.95, HBA 3, HBD 3, PSA 100.87, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)c1
InChIKey: DTXVXYKICRFJQO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 370.41, ALogP 3.95, HBA 3, HBD 3, PSA 100.87, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cc1
InChIKey: SDKDVLKIBNGOOC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.41, ALogP 3.95, HBA 3, HBD 3, PSA 100.87, QED 0.51
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(C(=O)N5CCCC5)cc4)cc3)nc12
InChIKey: RDJCULJUVAESMA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 410.48, ALogP 4.23, HBA 3, HBD 2, PSA 92.08, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cn1
InChIKey: IDCCOLQNWZKEFQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 371.4, ALogP 3.35, HBA 4, HBD 3, PSA 113.76, QED 0.51
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cncc(CN5CCCC5)c4)cc3)nc12
InChIKey: RASNXSKKZKQLSV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 397.48, ALogP 3.99, HBA 4, HBD 2, PSA 87.9, QED 0.53
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(OCCCN5CCCCC5)cc4)cc3)nc12
InChIKey: MDIRAJUGZDCFCD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.57, ALogP 5.25, HBA 4, HBD 2, PSA 84.24, QED 0.36
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(OCCN5CCCCC5)cc4)cc3)nc12
InChIKey: OXWKBIIOEHMMPB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 440.55, ALogP 4.86, HBA 4, HBD 2, PSA 84.24, QED 0.43
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3ccc(-c4ccc(NC(=O)C5CC5)cc4F)cc3F)nc12
InChIKey: WBYLPCYRGKFIOB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 450.42, ALogP 4.76, HBA 3, HBD 3, PSA 100.87, QED 0.41
Compound (SMILES): CCC(=O)Nc1ccc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2)cc1
InChIKey: GODKWHBVIMYRLT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 402.43, ALogP 4.48, HBA 3, HBD 3, PSA 100.87, QED 0.46
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3ccc(-c4cccc(NC(=O)C5CC5)c4)cc3F)nc12
InChIKey: XABHJEQROUAOAK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.43, ALogP 4.62, HBA 3, HBD 3, PSA 100.87, QED 0.43
Compound (SMILES): COc1cc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)c(F)c2)ccc1NC(=O)C1CC1
InChIKey: CBCSBULXSUNMKF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 462.46, ALogP 4.63, HBA 4, HBD 3, PSA 110.1, QED 0.39
Compound (SMILES): COc1cc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2)ccc1NC(=O)C1CC1
InChIKey: UJPLYBTVXUJZKQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 444.47, ALogP 4.49, HBA 4, HBD 3, PSA 110.1, QED 0.41
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc12
InChIKey: PQUMFZORRCNBES-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 2 mins
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 314.34, ALogP 4.6, HBA 2, HBD 2, PSA 65.98, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc2c(=O)c(-c3ccc(NC(=O)COc4ccccc4)cc3)coc2c1
InChIKey: PGGOXBZKHUXDGT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum incubated for 1 hr using NBD-labeled cholesterol in HDL and LDL by fluorescence based assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.43, ALogP 4.4, HBA 6, HBD 1, PSA 94.84, QED 0.36
Compound (SMILES): CC(=O)Oc1ccc2c(=O)c(-c3ccc(NC(=O)COc4ccccc4C)cc3)coc2c1
InChIKey: KSJDPWPHGYGWQS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum incubated for 1 hr using NBD-labeled cholesterol in HDL and LDL by fluorescence based assay
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 443.46, ALogP 4.71, HBA 6, HBD 1, PSA 94.84, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(c2ccccc2)c2ccnc3ccc(-c4ccc(O)cc4)cc23)cc1
InChIKey: AXWVVLXMEOJVOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as p70S6K phosphorylation after 30 mins by ELISA
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 509.59, ALogP 6.09, HBA 5, HBD 2, PSA 99.6, QED 0.29
Compound (SMILES): COc1cc(-c2cc(-c3c(O)cccc3O)[nH]n2)ccc1O
InChIKey: RNFXQPUQAXMIQJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 298.3, ALogP 2.87, HBA 5, HBD 4, PSA 98.6, QED 0.6
Compound (SMILES): Oc1ccc(-c2cc(-c3c(O)cccc3O)[nH]n2)cc1
InChIKey: JOUCAVIYCUOZLP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.27, ALogP 2.86, HBA 4, HBD 4, PSA 89.37, QED 0.58
Compound (SMILES): Oc1ccc(-c2cc(-c3c(O)cccc3O)[nH]n2)cc1O
InChIKey: XQBDGOIVZGLYPT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.27, ALogP 2.57, HBA 5, HBD 5, PSA 109.6, QED 0.46
Compound (SMILES): COc1cc(-c2cc(-c3c(O)cccc3O)[nH]n2)cc(OC)c1O
InChIKey: BMWPQIXEZSMSSV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 328.32, ALogP 2.88, HBA 6, HBD 4, PSA 107.83, QED 0.59
Compound (SMILES): N=C(N)c1ccc(NCCCCCCCNc2ccc(C(=N)N)cc2)cc1
InChIKey: CPBAVONBUJGRKD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine factor 10a using Boc-Ile-Glu-Gly-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 366.51, ALogP 3.73, HBA 4, HBD 6, PSA 123.8, QED 0.19
Compound (SMILES): N=C(N)c1ccc(NCCCCCCCCNc2ccc(C(=N)N)cc2)cc1
InChIKey: LLWHHVKATILVNJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine factor 10a using Boc-Ile-Glu-Gly-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.54, ALogP 4.12, HBA 4, HBD 6, PSA 123.8, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(C(F)(F)F)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: PMXBXUBZBFDFCX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 10.64 nM (pChEMBL 7.96999979019165)
Descriptors: MW 722.74, ALogP 6.26, HBA 10, HBD 1, PSA 103.09, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5cccc(C(F)(F)F)c5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: XZVXDGZDMCMMGN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 26.18 nM (pChEMBL 7.579999923706055)
Descriptors: MW 721.75, ALogP 7.74, HBA 9, HBD 1, PSA 99.85, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5cccc(C(F)(F)F)c5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: PGGOVVVVCUOUOM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 19.22 nM (pChEMBL 7.71999979019165)
Descriptors: MW 722.74, ALogP 6.26, HBA 10, HBD 1, PSA 103.09, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccccc5C(F)(F)F)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: SRWFMNHGVGVETC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 10.86 nM (pChEMBL 7.960000038146973)
Descriptors: MW 721.75, ALogP 7.74, HBA 9, HBD 1, PSA 99.85, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccccc5C(F)(F)F)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: QIYZTXDAIQBDKE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 722.74, ALogP 6.26, HBA 10, HBD 1, PSA 103.09, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccccc5Cl)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: BXZSAZNDOSKUNB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 688.2, ALogP 7.38, HBA 9, HBD 1, PSA 99.85, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccccc5Cl)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: ISZWBTOGMFFOKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 689.19, ALogP 5.89, HBA 10, HBD 1, PSA 103.09, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4[nH]c(=O)n(-c5ccccc5Cl)c4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: UFYWONKSWCXKNY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 675.16, ALogP 5.88, HBA 9, HBD 2, PSA 113.95, QED 0.17
Compound (SMILES): CC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: ULYYZPXBZRDUFF-FWKNEGEMSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.68
Compound (SMILES): C=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: YVYLWUFSJREXHZ-LKMXRZIPSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.7
Compound (SMILES): CC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: NDNRCUUMSPCMSI-LKMXRZIPSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.71
Compound (SMILES): C[C@]12CC[C@@H](OS(=O)(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](I)CC[C@@H]12.c1ccncc1
InChIKey: FCNWSODNGJCTNE-IZJNMLJFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 561.53
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@]3(C)[C@H]1CC2.c1ccncc1
InChIKey: PZBQACUEBPBXOH-VHIFEOQXSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 435.63
Compound (SMILES): C=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: MXANQNHPLFTUMM-MPJBFYGGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.64
Compound (SMILES): C[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: BDSXXJFSNJFFJG-NFPPDZCFSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Inhibition of recombinant GluN1/GluN2D receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.66
Compound (SMILES): C/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: DNTYKQUGRFNXCA-YSMDJVHFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.67
Compound (SMILES): C[C@]12CC[C@@H](OS(=O)(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(F)F.c1ccncc1
InChIKey: JCTYNUOPCHVQAP-BCWLQRCNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 471.61
Compound (SMILES): C[C@@]12CCCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@]3(C)[C@H]1CC2.c1ccncc1
InChIKey: WKPDYEGKAZHZGR-NTBLVJERSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.66
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@H]1CC[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@@]21C.c1ccncc1
InChIKey: KNXDJTHNHDCPRF-XQFNSDKMSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.63
Compound (SMILES): C[C@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@@]21C.c1ccncc1
InChIKey: KNXDJTHNHDCPRF-PTWGJDAISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 435.63
Compound (SMILES): C=C1C[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1.c1ccncc1
InChIKey: HTSNYNVVZXZTJD-HHGIBZNJSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 447.64
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@H]3[C@H]1CC2.c1ccncc1
InChIKey: ZVJGPWBWNYVZRN-CACYDLIQSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 421.6
Compound (SMILES): Cc1ccccc1C1NC(=O)c2cccnc2N1
InChIKey: CLDKDMSNTHNRHP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 239.28, ALogP 2.24, HBA 3, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): O=C1NC(c2ccccc2F)Nc2ncccc21
InChIKey: OFUNSZSTCICZOT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 243.24, ALogP 2.07, HBA 3, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): O=C1NC(c2ccccc2OCc2ccccc2)Nc2ncccc21
InChIKey: LFZMXIWHCDUPBS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.38, ALogP 3.51, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): O=C1NC(c2ccc(OCc3ccccc3)cc2)Nc2ncccc21
InChIKey: JIPQXFWUONVUSA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 331.38, ALogP 3.51, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): O=C1NC(c2ccc(Cl)cc2)Nc2ncccc21
InChIKey: JBJHRALZMBCUCU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 259.7, ALogP 2.59, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): Cc1ccc(C2NC(=O)c3cccnc3N2)cc1
InChIKey: LRZORSAMLJHLFQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 239.28, ALogP 2.24, HBA 3, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): COc1ccc(C2NC(=O)c3cccnc3N2)cc1
InChIKey: TUTPUOWVNJCRHT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 255.28, ALogP 1.94, HBA 4, HBD 2, PSA 63.25, QED 0.86
Compound (SMILES): Cc1ccccc1C1NC(=O)c2ccccc2N1
InChIKey: HEXRIGFWUUMZHO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 238.29, ALogP 2.85, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): O=C1NC(c2ccccc2F)Nc2ccccc21
InChIKey: KRRBJLBTJZWEEX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 242.25, ALogP 2.68, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=C1NC(c2ccccc2OCc2ccccc2)Nc2ccccc21
InChIKey: VDPSMZHUXSLURS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 330.39, ALogP 4.12, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): O=C1NC(c2ccc(OCc3ccccc3)cc2)Nc2ccccc21
InChIKey: QRWSPZKNYHKHPY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 330.39, ALogP 4.12, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): Cc1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: ZRJPAELTYZGKSY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 238.29, ALogP 2.85, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(C2NC(=O)c3cccnc3N2)cc1
InChIKey: CFBOGZARBYDHCN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 281.36, ALogP 3.23, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: NYTCUHJCCYJJIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of full-length human ARTD2 using 500 nM NAD substrate after 3 hrs incubation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 3.66, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: ZKKFHBDYTOSSFW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of full-length human ARTD2 using 500 nM NAD substrate after 3 hrs incubation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 3.84, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@](C)(CO)[C@@H]1C[C@@H]3O)C(=O)O
InChIKey: BXIVNEDAKFDOSD-SINRGWJHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 500.68, ALogP 4.87, HBA 5, HBD 3, PSA 111.9, QED 0.45
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)[C@@](C)(CO)[C@@H]1C[C@@H]3O)C(=O)O
InChIKey: KZSJJLYAVJDVEZ-BHEBFUJYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 66900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 516.68, ALogP 3.85, HBA 6, HBD 4, PSA 132.13, QED 0.39
Compound (SMILES): CC(=O)O[C@H]1C(=O)C2=C([C@@H](O)C[C@H]3[C@](C)(CO)C(=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]12C
InChIKey: IFIDRYXKWRSXFG-ZUJCHVHWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 558.71, ALogP 4.42, HBA 7, HBD 3, PSA 138.2, QED 0.31
Compound (SMILES): CC(=O)O[C@H]1C(=O)C2=C([C@@H](O)C[C@H]3[C@](C)(CO)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]12C
InChIKey: HOPDNBIFYDWRMF-YULVEHMRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 97500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 572.7, ALogP 3.59, HBA 8, HBD 3, PSA 155.27, QED 0.31
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)[C@@](C)(CO)[C@@H]1C[C@@H]3O)C(=O)O
InChIKey: ASVBQOYWONHOKP-XQJOPQQLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.66, ALogP 3.02, HBA 7, HBD 4, PSA 149.2, QED 0.38
Compound (SMILES): CC(=O)O[C@H]1C(=O)C2=C(C(=O)C[C@H]3[C@](C)(CO)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]12C
InChIKey: JBNSWBQCNNDILB-QFNXXQKWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 570.68, ALogP 3.8, HBA 8, HBD 2, PSA 152.11, QED 0.34
Compound (SMILES): C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
InChIKey: QDYKZRXXERLQAX-CBKWXKALSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.69, ALogP 4.78, HBA 5, HBD 3, PSA 94.83, QED 0.47
Compound (SMILES): C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIKey: WCLWCQITMZPHAW-HPVDZYFSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 484.68, ALogP 4.99, HBA 5, HBD 2, PSA 91.67, QED 0.52
Compound (SMILES): C[C@H](CCC=C(CO)CO)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIKey: NCWPXHMUBMRCHV-KEMHIYJBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.69, ALogP 4.78, HBA 5, HBD 3, PSA 94.83, QED 0.47
Compound (SMILES): CC(=O)O[C@H]1C(=O)C2=C([C@@H](O)C[C@H]3[C@](C)(COC(=O)C[C@@](C)(O)CC(=O)O)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]12C
InChIKey: IOWUVXAOWFISEL-PKNWOKOSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 716.82, ALogP 3.76, HBA 11, HBD 4, PSA 218.87, QED 0.17
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)[C@@](C)(COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H]1CC3=O)C(=O)O
InChIKey: KQPHEVLEJQGFTM-JSMRCVIMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 672.77, ALogP 3.4, HBA 10, HBD 4, PSA 209.64, QED 0.18
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@](C)(COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H]1CC3=O)C(=O)O
InChIKey: UTHBIXXKXDUNGA-HNFDVGSYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 656.77, ALogP 4.43, HBA 9, HBD 3, PSA 189.41, QED 0.21
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/Cc1cc(O)ccc1O)C(=O)OC[C@@](C)(O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: GSUMMBGPXVRPOL-WYQVCHQDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 799.15, ALogP 11.21, HBA 7, HBD 4, PSA 124.29, QED 0.06
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/Cc1cc(O)ccc1O)C(=O)O[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@](C)(O)CO
InChIKey: XTKNDUKCUUVUEV-WYQVCHQDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 799.15, ALogP 11.21, HBA 7, HBD 4, PSA 124.29, QED 0.06
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C\Cc1cc(O)ccc1O)C(=O)O[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@](C)(O)CO
InChIKey: XTKNDUKCUUVUEV-KNBDTWKSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 799.15, ALogP 11.21, HBA 7, HBD 4, PSA 124.29, QED 0.06
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/Cc1cc(O)ccc1O)C(=O)OC[C@@](C)(O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIKey: MWKCVDOKQBMXSE-BVTKDRHKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 815.14, ALogP 10.61, HBA 8, HBD 4, PSA 141.36, QED 0.06
Compound (SMILES): C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIKey: HZCCGGOBXSVZRJ-XRLJWPMHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.69, ALogP 5.81, HBA 4, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O
InChIKey: SAZFHNNKAYSDKP-ZWCQFIPQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.68, ALogP 5.9, HBA 4, HBD 2, PSA 91.67, QED 0.47
Compound (SMILES): C[C@H](CCC=C(CO)CO)[C@H]1C[C@@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: SZCAPUAJXOKPIR-IYLQEJNFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.69, ALogP 5.38, HBA 4, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): CC(=O)N(C)Cc1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1
InChIKey: QWEVDRWHPRYUQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 439.91, ALogP 3.09, HBA 7, HBD 3, PSA 118.72, QED 0.4
Compound (SMILES): CN1CC[C@@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O
InChIKey: CYXJGDDHTZEOTA-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 451.92, ALogP 3.06, HBA 7, HBD 3, PSA 118.72, QED 0.41
Compound (SMILES): CN1CC[C@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O
InChIKey: CYXJGDDHTZEOTA-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 451.92, ALogP 3.06, HBA 7, HBD 3, PSA 118.72, QED 0.41
Compound (SMILES): CN1CC[C@H](c2cc(Nc3ccnc(NC[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: DUAHIAQDKDZLFG-MGPQQGTHSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.49, ALogP 1.82, HBA 7, HBD 4, PSA 124.85, QED 0.6
Compound (SMILES): CN1CC[C@H](c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: ZDSMRCALKWRRFK-RBSFLKMASA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 398.52, ALogP 1.84, HBA 7, HBD 3, PSA 116.06, QED 0.68
Compound (SMILES): CCN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([C@H]3CCN(C)C3=O)[nH]n2)n1
InChIKey: XQFLBDFFGHEFGF-BZUAXINKSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 412.54, ALogP 2.23, HBA 7, HBD 3, PSA 116.06, QED 0.64
Compound (SMILES): CN1CCCC(c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: JZPCVBMXZYZXRZ-MRJYIUEKSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 412.54, ALogP 2.23, HBA 7, HBD 3, PSA 116.06, QED 0.67
Compound (SMILES): CCN1CC[C@H](c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: OFBJDUJZLIENIO-BZUAXINKSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.54, ALogP 2.23, HBA 7, HBD 3, PSA 116.06, QED 0.64
Compound (SMILES): C[C@H]1CN(C)C(=O)[C@@H]1c1cc(Nc2ccnc(N(C)C[C@H]3CC[C@H](N)CC3)n2)n[nH]1
InChIKey: YPUMLBGKHOOAGO-XLPNERPQSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 412.54, ALogP 2.09, HBA 7, HBD 3, PSA 116.06, QED 0.67
Compound (SMILES): CN1CC(C)(C)C(c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: DKEUOXSDCJEDEV-VNHLFDKOSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 426.57, ALogP 2.48, HBA 7, HBD 3, PSA 116.06, QED 0.65
Compound (SMILES): O=P(O)(O)Cc1ccc(CCl)cc1
InChIKey: UHNFAXNZOPGTMU-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: Q9D358
Assay: Competitive inhibition of mouse LMW-PTP expressed in Escherichia coli using pNPP substrate by Dixon plot
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 220.59, ALogP 2.1, HBA 1, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): COC(=O)c1cc(C)nc(N2CCC(c3ccccc3C(F)(F)F)CC2)n1
InChIKey: JTROMNJXIJLLPR-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 379.38, ALogP 3.97, HBA 5, HBD 0, PSA 55.32, QED 0.76
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(c3ccccc3C(F)(F)F)CC2)n1
InChIKey: KAAROBOCNKCFPR-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 365.36, ALogP 3.89, HBA 4, HBD 1, PSA 66.32, QED 0.89
Compound (SMILES): COC(=O)c1cc(C)nc(N2CCN(c3ccccc3C(F)(F)F)CC2)n1
InChIKey: DRLLTGIIWLFNCG-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.37, ALogP 2.92, HBA 6, HBD 0, PSA 58.56, QED 0.76
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCN(c3ccccc3C(F)(F)F)CC2)n1
InChIKey: KCJJZNLXEHBNFR-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 366.34, ALogP 2.83, HBA 5, HBD 1, PSA 69.56, QED 0.9
Compound (SMILES): COC(=O)c1cc(C)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1
InChIKey: ZCCYWMHVJGKRJT-OKILXGFUSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 406.41, ALogP 3.16, HBA 6, HBD 0, PSA 58.56, QED 0.73
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1
InChIKey: PXPRQLLDPCBTLI-BETUJISGSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.38, ALogP 3.07, HBA 5, HBD 1, PSA 69.56, QED 0.87
Compound (SMILES): COC(=O)c1cc(C)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: LLCHFIAHPDXANX-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.42, ALogP 4.22, HBA 5, HBD 0, PSA 55.32, QED 0.72