lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: YFPOEFGJMGESDL-DEOSSOPVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 450.58, ALogP 4.64, HBA 4, HBD 2, PSA 88.4, QED 0.67
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: YFPOEFGJMGESDL-XMMPIXPASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.58, ALogP 4.64, HBA 4, HBD 2, PSA 88.4, QED 0.67
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: RZPQNQHLKGKIQH-DEOSSOPVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 464.61, ALogP 4.51, HBA 4, HBD 2, PSA 88.4, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: DGXNMDKWOLELKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 436.55, ALogP 5.04, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)c1
InChIKey: GQDGUEQVALMWAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 436.55, ALogP 5.04, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2[nH]c(-c3cccnc3)cc2c1=O
InChIKey: UEXHMVRTCMQTTN-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 10 mins
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 425.5, ALogP 2.63, HBA 7, HBD 2, PSA 116.62, QED 0.52
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Br)c[nH]c2c1=O
InChIKey: ILQNYZWFPNGSDX-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 10 mins
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 427.31, ALogP 2.33, HBA 6, HBD 2, PSA 103.73, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc2ccccc2cc1O
InChIKey: UIBFVDIHIDUSHS-YDZHTSKRSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.44, ALogP 4.45, HBA 6, HBD 2, PSA 87.72, QED 0.39
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1.Cl
InChIKey: GLHHFOSVBQQNAW-GDYXXZBVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: PDSP Secondary Binding target: HRH3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 645.06 nM (pChEMBL 6.190000057220459)
Descriptors: MW 756.97, ALogP 6.34, HBA 8, HBD 2, PSA 126.51, QED 0.15
Compound (SMILES): CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O
InChIKey: ZTGHWUWBQNCCOH-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A2 catalytic domain (181 to 506) expressed in Escherichia coli BL21 using [3H]-cAMP/[3H]-cGMP after 15 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.35, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c2cc1OC
InChIKey: SHKVYTQIJOOEMA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 495.33, ALogP 5.85, HBA 6, HBD 2, PSA 94.6, QED 0.35
Compound (SMILES): Nc1nc2ccccc2c2c1nc(CCCc1nc3c(N)nc4ccccc4c3n1Cc1ccccc1)n2Cc1ccccc1
InChIKey: MKGTVFYRRREUBJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC assessed as inhibition of CL075-TNF-alpha release after 12 hrs by bead array assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 588.72, ALogP 6.92, HBA 8, HBD 2, PSA 113.46, QED 0.2
Compound (SMILES): CCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: SUMJDTVJSTZJFC-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 236.34, ALogP 3.46, HBA 3, HBD 1, PSA 37.91, QED 0.64
Compound (SMILES): CCCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: JEZZAOQPWKKIKT-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 250.37, ALogP 3.85, HBA 3, HBD 1, PSA 37.91, QED 0.62
Compound (SMILES): CCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: TYVFYXGXKSBOIK-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 222.31, ALogP 3.07, HBA 3, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): CCSc1nc2cc(OC)ccc2[nH]1
InChIKey: CZSQXDMMIUJHSK-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 208.29, ALogP 2.68, HBA 3, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): CCCCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: VXHDUQXXAHZWMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 264.39, ALogP 4.24, HBA 3, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): CCCCCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: BLUDPRGGEJCLGM-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.42, ALogP 4.63, HBA 3, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(SCC(C)C)nc2c1
InChIKey: ZEGLOXZHHNZQFC-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 236.34, ALogP 3.32, HBA 3, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(SCC(C)(C)C)nc2c1
InChIKey: ZWFGREILWFKZPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 250.37, ALogP 3.71, HBA 3, HBD 1, PSA 37.91, QED 0.84
Compound (SMILES): COc1ccc2[nH]c(SCC3CC3)nc2c1
InChIKey: BNQHARADWSRQDE-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 234.32, ALogP 3.07, HBA 3, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(SCC3CCCCC3)nc2c1
InChIKey: CXDABZKLWORATA-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 276.4, ALogP 4.24, HBA 3, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): COc1ccc2[nH]c(SCCCO)nc2c1
InChIKey: FUVYXGUCJOVMNB-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 238.31, ALogP 2.05, HBA 4, HBD 2, PSA 58.14, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(SCCCC(=O)O)nc2c1
InChIKey: SEPBORGDHRCCDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.32, ALogP 2.53, HBA 4, HBD 2, PSA 75.21, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(SCc3ccccc3)nc2c1
InChIKey: OEFRKYNZBGSTRS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 270.36, ALogP 3.86, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C)cc3)nc2c1
InChIKey: HRUYBRGMRSNLNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 284.38, ALogP 4.17, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C(C)C)cc3)nc2c1
InChIKey: OLVGVEZGCNJPGR-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.44, ALogP 4.99, HBA 3, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C(C)(C)C)cc3)nc2c1
InChIKey: OUXJOASRGMYGSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 326.47, ALogP 5.16, HBA 3, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(Cl)cc3)nc2c1
InChIKey: ZBCSNQSIGXWJKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 304.8, ALogP 4.52, HBA 3, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(Br)cc3)nc2c1
InChIKey: LWYPYTJNIOQAJR-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 349.25, ALogP 4.63, HBA 3, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(I)cc3)nc2c1
InChIKey: FBPRLONMUCVTOT-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 396.25, ALogP 4.47, HBA 3, HBD 1, PSA 37.91, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C(=O)O)cc3)nc2c1
InChIKey: IEQJLSGPTIUFRS-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.37, ALogP 3.56, HBA 4, HBD 2, PSA 75.21, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(SCc3cccc(-c4ccccc4)c3)nc2c1
InChIKey: LISPYUNURYPUOP-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.46, ALogP 5.53, HBA 3, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc4ccccc4n3)nc2c1
InChIKey: CTYYDYWKCWWQAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 321.41, ALogP 4.41, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(SCc3cccc(Oc4ccccc4)c3)nc2c1
InChIKey: VWGACEKTAOFWMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.45, ALogP 5.66, HBA 4, HBD 1, PSA 47.14, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(OCc4ccccc4)cc3)nc2c1
InChIKey: KUIKUTZPAAIPGN-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 376.48, ALogP 5.44, HBA 4, HBD 1, PSA 47.14, QED 0.44
Compound (SMILES): O=C([C@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
InChIKey: GDQQUDANFRCFMF-HXUWFJFHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Induction of CCR4 internalisation in human HUT78 cells after 30 mins by flow cytometry
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.43, ALogP 3.73, HBA 7, HBD 2, PSA 86.28, QED 0.55
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
InChIKey: YTEVTHHGQMUPHC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 549.07, ALogP 4, HBA 8, HBD 3, PSA 122.55, QED 0.29
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-GHTZIAJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-WIYYLYMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): COc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: ASVPNBDOVHTUEM-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.35, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CCOc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: NCPZEGFWCSOTGE-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.37, ALogP 3.65, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: RRLQDVNNRUSNKR-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.35, ALogP 3.56, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): FC(F)Oc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: RDJRSUIPIPBMAH-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.32, ALogP 3.85, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Nc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: XLAHUVMRXXMPOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 256.33, ALogP 2.83, HBA 4, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: FYEQCHUPAGXNOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 525.69, ALogP 7.18, HBA 5, HBD 2, PSA 84.23, QED 0.18
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: XAKLRCAVWWUIPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 560.14, ALogP 7.84, HBA 5, HBD 2, PSA 84.23, QED 0.16
Compound (SMILES): COc1ccc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(=O)c2c1.Cl
InChIKey: RBMLUMWBPKNVCQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 555.72, ALogP 7.19, HBA 6, HBD 2, PSA 93.46, QED 0.16
Compound (SMILES): COc1ccc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc(=O)c2c1.Cl
InChIKey: MUEBLLUHIUUWPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 590.16, ALogP 7.84, HBA 6, HBD 2, PSA 93.46, QED 0.15
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc2c1.Cl
InChIKey: DMDZQGPUTLHCDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 585.75, ALogP 7.2, HBA 7, HBD 2, PSA 102.69, QED 0.14
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)oc2c1.Cl
InChIKey: RICIIYBGYBBNDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 620.19, ALogP 7.85, HBA 7, HBD 2, PSA 102.69, QED 0.13
Compound (SMILES): COc1cc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(=O)c2cc1OC.Cl
InChIKey: RFQVXAFXUKLVRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 585.75, ALogP 7.2, HBA 7, HBD 2, PSA 102.69, QED 0.14
Compound (SMILES): COc1cc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc(=O)c2cc1OC.Cl
InChIKey: GOTAYZIIAVDUMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 620.19, ALogP 7.85, HBA 7, HBD 2, PSA 102.69, QED 0.13
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2cc(O)ccc2o1
InChIKey: OOGGPPFGBNNDCN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 541.69, ALogP 6.89, HBA 6, HBD 3, PSA 104.46, QED 0.16
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2cc(O)ccc2o1
InChIKey: UOCBCXHWOMTSDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 576.14, ALogP 7.54, HBA 6, HBD 3, PSA 104.46, QED 0.14
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc2c1.Cl
InChIKey: BEEAUEOMGZISAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 571.72, ALogP 6.9, HBA 7, HBD 3, PSA 113.69, QED 0.14
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: WJPKAENXGBJQNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 557.69, ALogP 6.59, HBA 7, HBD 4, PSA 124.69, QED 0.14
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)oc2c1.Cl
InChIKey: SXNGEMPCLBTIRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 606.16, ALogP 7.55, HBA 7, HBD 3, PSA 113.69, QED 0.13
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: CRAKIDKFJXWDLY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 592.14, ALogP 7.25, HBA 7, HBD 4, PSA 124.69, QED 0.12
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2cc(O)c(O)cc2o1
InChIKey: ARNYKQBGYLDQAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 557.69, ALogP 6.59, HBA 7, HBD 4, PSA 124.69, QED 0.11
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2cc(O)c(O)cc2o1
InChIKey: PEDWBYWDSFGAHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 592.14, ALogP 7.25, HBA 7, HBD 4, PSA 124.69, QED 0.1
Compound (SMILES): O=C(NC1(C(=O)O)CCCCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: RNWXNIKJQSUHCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release after 45 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.65, ALogP 5.39, HBA 4, HBD 2, PSA 88.4, QED 0.6
Compound (SMILES): O=C(NC1(C(=O)O)CCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: GJRWDZXBDAHESD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release after 45 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.57, ALogP 4.21, HBA 4, HBD 2, PSA 88.4, QED 0.74
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: JCBKHLWPNWGXIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release after 45 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.6, ALogP 4.6, HBA 4, HBD 2, PSA 88.4, QED 0.7
Compound (SMILES): O=C(N[C@H](C(=O)O)C1CCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: YYEGAEPGUIRMIU-DEOSSOPVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 456.63, ALogP 4.85, HBA 4, HBD 2, PSA 88.4, QED 0.64
Compound (SMILES): CCCCn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2
InChIKey: JJXMAMRNQTUEMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release after 45 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.54, ALogP 3.82, HBA 4, HBD 2, PSA 88.4, QED 0.76
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(Cc3ccc(F)cc3)c1=O)CCCCCC2
InChIKey: SDMQRKFIXCWCQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release after 45 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.54, ALogP 4.21, HBA 4, HBD 2, PSA 88.4, QED 0.71
Compound (SMILES): CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: JIYXOJFSPOFZPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release after 45 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 414.48, ALogP 3.42, HBA 4, HBD 2, PSA 88.4, QED 0.76
Compound (SMILES): Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc(Cl)cc1
InChIKey: YLWCNINLBDPMSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of transmembrane tumor-associated human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 306.15, ALogP 4.35, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): COc1ccc(-c2c(N)oc3ccc(Cl)cc3c2=O)cc1
InChIKey: JMFKAVBWAOETEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of transmembrane tumor-associated human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 301.73, ALogP 3.7, HBA 4, HBD 1, PSA 65.46, QED 0.78
Compound (SMILES): Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of transmembrane tumor-associated human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): c1ccc(/C2=N/c3ccccc3/N=C(/c3ccccc3)c3ccccc32)cc1
InChIKey: UMEQDRXHICXZHW-WPKLIBMOSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 6.34, HBA 2, HBD 0, PSA 24.72, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N
InChIKey: AHUJWMNUJZYLEX-OCCSQVGLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in intact human LNZ308 cells assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 301.35, ALogP 1.82, HBA 4, HBD 1, PSA 82.43, QED 0.92
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2
InChIKey: MSTNYGQPCMXVAQ-KIYNQFGBSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Thermodynamic Dissociation Constant for compound-Tyr31-dihydrofolate reductase (DHFR) complex at pH 7
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.44, ALogP 0.13, HBA 10, HBD 8, PSA 211.82, QED 0.26
Compound (SMILES): N[C@H](C(=O)O)C12C3C4C1C1C2C3C41C(=O)O
InChIKey: UVZLSWUNCANUPD-SBISGXONSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Partial agonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 221.21, ALogP -0.78, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): Nc1nc(O)c2nc(N)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: FNXPTCITVCRFRK-UMMCILCDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Binding affinity to PNP (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 298.26, ALogP -2.69, HBA 11, HBD 6, PSA 185.79, QED 0.34
Compound (SMILES): CN(C)[C@@H]1CCCC[C@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-XZHZQXPNSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M4 receptor expressed in CHOK1 cells
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN(C)[C@H]1CCCC[C@@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-IXOXMDGESA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M4 receptor expressed in CHOK1 cells
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN(C)[C@@H]1CCCC[C@@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-ZZYOSWMOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M4 receptor expressed in CHOK1 cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN(C)[C@H]1CCCC[C@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-VSIGASKDSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M4 receptor expressed in CHOK1 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CCCN[C@H]1CCc2cccc(CS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: BVTJSHGCLHKRMV-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CCCN[C@@H]1CCc2c(cccc2CS(=O)(=O)C(F)(F)F)C1.Cl
InChIKey: XTLKJHSMZFEIAV-BTQNPOSSSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor alpha by using [3H]5-HT as radioligand
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): Cc1ccc(C2CC3CCC([C@@H]2COC(c2ccccc2)c2ccc(Cl)cc2)N3C)cc1.Cl
InChIKey: IGOCRUQJMKYUIC-DLOYKKNNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by using [3H]pirenzepine as a radioligand
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 446.03, ALogP 7.02, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): C[C@@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccc(C(F)(F)F)n21.Cl
InChIKey: DGUSPDGFELZGSG-MHDYBILJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 419.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.26, QED 0.61
Compound (SMILES): CCCN[C@H]1CCc2c(cccc2CS(=O)(=O)C(F)(F)F)C1.Cl
InChIKey: XTLKJHSMZFEIAV-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CCCN[C@@H]1CCc2cccc(CS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: BVTJSHGCLHKRMV-BTQNPOSSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CN1C2CCC1[C@H](COC(c1ccccc1)c1ccccc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: SJBRVEJXPOIOEW-VUTUMKBDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by using [3H]pirenzepine as a radioligand
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 432.01, ALogP 6.71, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): C[C@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccc(C(F)(F)F)n21.Cl
InChIKey: DGUSPDGFELZGSG-XOZOLZJESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 419.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.26, QED 0.61
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: OUJGVKJPCLCCKD-HIJCJXMLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1171.46
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: OUJGVKJPCLCCKD-SHJPJZKHSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1171.46
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21C
InChIKey: YUSAYELUMYRKMP-CIUDSAMLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 155.24, ALogP 0.88, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): COCC[C@H]1[C@]2(C)CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: CIVPMJLKYXGWQT-KKUMJFAQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CCC[C@@H]21
InChIKey: PQMJWYCYCSXLGZ-JYAVWHMHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 285.21, ALogP 4.7, HBA 1, HBD 0, PSA 9.23, QED 0.78
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(C)(C)C
InChIKey: QENXTKAMWKICNF-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 531.57, ALogP 4.42, HBA 6, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CN2CC1CC1
InChIKey: LSQSRZOMUOOWDV-NVGVWMPQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 257.38, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2
InChIKey: UKCBMHDZLYYTMI-MNOVXSKESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured every 30 sec for 10 mins for by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](/C=C\c3ccoc3)C[C@]21C
InChIKey: VALYNDJYCKKKGR-JCUACHPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.51, ALogP 3.34, HBA 8, HBD 0, PSA 109.11, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccccc3)C[C@]21C
InChIKey: UAZABUMKRADYLE-CGPRNCPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 470.52, ALogP 2.92, HBA 8, HBD 0, PSA 113.04, QED 0.38
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCC3CC(=O)O)c1
InChIKey: BHRKGZMWOJNDKC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium influx by FLIPR assay in presence of 0.1 % BSA
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.49, ALogP 6.05, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCCC3CC(=O)O)c1
InChIKey: QONYCNAVUDCWLL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium influx by FLIPR assay in presence of 0.1 % BSA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.52, ALogP 6.44, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCCCC3CC(=O)O)c1
InChIKey: AJDAZNXXSMAOOJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium influx by FLIPR assay in presence of 0.1 % BSA
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 414.55, ALogP 6.83, HBA 2, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(CC(=O)O)coc3c2)c1
InChIKey: QUFAFDAMIFFYLS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium influx by FLIPR assay in presence of 0.1 % BSA
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 386.45, ALogP 5.92, HBA 3, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: CRHVDPHBIBYCLD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium influx by FLIPR assay in presence of 0.1 % BSA
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 388.46, ALogP 5.5, HBA 3, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCCC(C(=O)O)C3)c1
InChIKey: LPTAIEHCYZVDKZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium influx by FLIPR assay in presence of 0.1 % BSA
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 402.49, ALogP 5.58, HBA 3, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(CCc3ccccc3)CC1)c1cccnc1O2
InChIKey: KMWUPPLGFWGMEM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-MK-912 from human cloned adrenergic alpha2A receptor expressed in insect Sf9 membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.93, ALogP 4.78, HBA 5, HBD 0, PSA 40.96, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(C3CCCCC3)CC1)c1cccnc1O2
InChIKey: VJUWCGANMBDVKL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-MK-912 from human cloned adrenergic alpha2A receptor expressed in insect Sf9 membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 396.92, ALogP 4.87, HBA 5, HBD 0, PSA 40.96, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(C(N)=O)c3)C[C@]21C
InChIKey: IFWPDDCHZMBABO-LUCMVCSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.54, ALogP 2.02, HBA 9, HBD 1, PSA 156.13, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccco3)C[C@]21C
InChIKey: KVNBXBOAZWKQFX-KEXDCPCXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 460.48, ALogP 2.51, HBA 9, HBD 0, PSA 126.18, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccsc3)C[C@]21C
InChIKey: DLBOMDPTYMCXRF-ZWLNRFIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.55, ALogP 2.98, HBA 9, HBD 0, PSA 113.04, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccco3)C[C@]21C
InChIKey: BTVVVOJWIIFSJS-GRTRAUACSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cccs4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: IMRNKQWAMWWEKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 561.74, ALogP 4.71, HBA 11, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)c4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: OPFNFKIYQOOQMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 563.64, ALogP 5, HBA 10, HBD 2, PSA 105.27, QED 0.27