lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIKey: BEGWLDFTWDVVTB-BQYQJAHWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 326.4, ALogP 2.61, HBA 5, HBD 2, PSA 78.35, QED 0.57
Compound (SMILES): CN(C)CCCN(C)c1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIKey: VMOVXVNJYAUUIB-CMDGGOBGSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 340.43, ALogP 2.63, HBA 5, HBD 1, PSA 69.56, QED 0.75
Compound (SMILES): CC(=O)NCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIKey: YVMLLWOOFXSHOL-AATRIKPKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 326.36, ALogP 1.79, HBA 5, HBD 3, PSA 104.21, QED 0.53
Compound (SMILES): CC(=O)NCCNc1nc2sc(-c3ccc(F)cc3)nc2c2c1ncn2C
InChIKey: VNALGUCXZDFIMG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.44, ALogP 2.93, HBA 7, HBD 2, PSA 84.73, QED 0.52
Compound (SMILES): Cn1cnc2c(NCCNCCO)nc3sc(-c4ccc(F)cc4)nc3c21
InChIKey: KMSKRTSNTUEYNV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 386.46, ALogP 2.38, HBA 8, HBD 3, PSA 87.89, QED 0.42
Compound (SMILES): Cn1cnc2c(NCCN3CCCCC3)nc3sc(-c4ccc(F)cc4)nc3c21
InChIKey: WQZIUFDFVZZTNJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.52, ALogP 4.28, HBA 7, HBD 1, PSA 58.87, QED 0.53
Compound (SMILES): CNc1nc2sc(-c3ccc(F)c(CNC(C)=O)c3)nc2c2c1ncn2C
InChIKey: OVRYPMYUYZDOTH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 384.44, ALogP 3.06, HBA 7, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): CNc1nc2sc(-c3ccc(F)c(CNS(C)(=O)=O)c3)nc2c2c1ncn2C
InChIKey: HDEISUCZANRSRN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 420.5, ALogP 2.48, HBA 8, HBD 2, PSA 101.8, QED 0.51
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N[C@H](C)CO)nc2N)cc1I
InChIKey: VNWUBGXXAPOYKJ-SNVBAGLBSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(C)O)nc2N)cc1I
InChIKey: LASOJZQWBVFRTA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(O)CO)nc2N)cc1I
InChIKey: VRXIVUXLYYNEHC-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
InChIKey: PAYROHWFGZADBR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(CO)CO)nc2N)cc1I
InChIKey: FMZYBGJNDNHQHB-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 488.33, ALogP 2.6, HBA 8, HBD 4, PSA 122.75, QED 0.4
Compound (SMILES): Nc1ccnc(N2CCC(N(C(=O)C3CC3)c3ccccn3)CC2)c1
InChIKey: ADEMYEDPMWTMAN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 337.43, ALogP 2.47, HBA 5, HBD 1, PSA 75.35, QED 0.93
Compound (SMILES): COc1ccc(-n2c(=O)n(C3CCN(c4cc(N)ccn4)CC3)c3ncccc32)cc1
InChIKey: NIOUSQZJYWLFCC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.49, ALogP 3.01, HBA 8, HBD 1, PSA 91.2, QED 0.55
Compound (SMILES): Nc1ccnc(N2CCC(n3c(=O)n(-c4ccccc4)c4cccnc43)CC2)c1
InChIKey: WPXGNLXJEOWBMM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.46, ALogP 3.01, HBA 7, HBD 1, PSA 81.97, QED 0.59
Compound (SMILES): Nc1ccnc(N2CCC(n3c(=O)n(Cc4ccccc4)c4cccnc43)CC2)c1
InChIKey: ATDBQUVNASLGBB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 400.49, ALogP 3.07, HBA 7, HBD 1, PSA 81.97, QED 0.57
Compound (SMILES): Nc1ccnc(N2CCC(n3c(=O)n(CC4CC4)c4cccnc43)CC2)c1
InChIKey: RIPIWVOJURKQMI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 364.45, ALogP 2.43, HBA 7, HBD 1, PSA 81.97, QED 0.77
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3cccc(Cl)c3)=N2)cc1
InChIKey: XFISQBRWEJAIKH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 368.81, ALogP 4.91, HBA 2, HBD 1, PSA 24.39, QED 0.7
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3ccc(Cl)cc3)=N2)cc1
InChIKey: MRMXQLNSYVKKLS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.81, ALogP 4.91, HBA 2, HBD 1, PSA 24.39, QED 0.7
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3cccc(C(F)(F)F)c3)=N2)cc1
InChIKey: LGNMZDDYTDVTCQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 402.37, ALogP 5.28, HBA 2, HBD 1, PSA 24.39, QED 0.59
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3ccc(C(F)(F)F)cc3)=N2)cc1
InChIKey: QOBPPRGISYRJFE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.37, ALogP 5.28, HBA 2, HBD 1, PSA 24.39, QED 0.59
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3cccc(Br)c3)=N2)cc1
InChIKey: CTEPVWUWMFPIKA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 413.26, ALogP 5.02, HBA 2, HBD 1, PSA 24.39, QED 0.64
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCCCC2)C1
InChIKey: KBWJAKGLKLIYCE-GGAORHGYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 492.55, ALogP 6.85, HBA 2, HBD 2, PSA 41.13, QED 0.34
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2COC2)C1.O=C(O)C(F)(F)F
InChIKey: RAAAWKNIGOGHTK-VWJDFLIZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 452.44, ALogP 4.52, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOC2)C1
InChIKey: BRHJAGJURCIHNQ-IKCNDWCXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 466.47, ALogP 4.91, HBA 3, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCOC2)C1
InChIKey: SXZRMNRXSVRGOA-DRPMKMPGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 4.603 nM (pChEMBL 8.34000015258789)
Descriptors: MW 480.49, ALogP 5.3, HBA 3, HBD 2, PSA 50.36, QED 0.54
Compound (SMILES): C=CCN1C[C@H]2c3nc4ccccc4c(C)c3C[C@@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: COVGTYFDBSEGMI-NLFFAJNJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 429.56, ALogP 4.53, HBA 5, HBD 0, PSA 37.83, QED 0.54
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-XRZFDKQNSA-M
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): Clc1ccccc1-c1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1
InChIKey: GDPVFIUSHDFIKE-HSZRJFAPSA-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
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 363.89, ALogP 5.58, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): Clc1cccc(-c2ccc(CN3CCO[C@@H](c4ccccc4)C3)cc2)c1Cl
InChIKey: RNXVARWUSHFJMA-JOCHJYFZSA-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
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.33, ALogP 6.23, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): Cc1ccc(Cl)c(-c2ccc(CN3CCO[C@@H](c4ccccc4)C3)cc2)c1
InChIKey: QSZFGTLCEHGVPQ-XMMPIXPASA-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
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.92, ALogP 5.89, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): N#Cc1ccccc1-c1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1
InChIKey: ORZNDDKGJNLALY-XMMPIXPASA-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
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 354.45, ALogP 4.8, HBA 3, HBD 0, PSA 36.26, QED 0.68
Compound (SMILES): c1ccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cc2)cc1
InChIKey: QATGZSQRGVRBGH-HSZRJFAPSA-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
Measurement: EC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.46, ALogP 5, HBA 3, HBD 1, PSA 24.5, QED 0.7
Compound (SMILES): N#Cc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIKey: CILXHEFUKPSOMO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.52, ALogP 3.56, HBA 4, HBD 2, PSA 68.16, QED 0.65
Compound (SMILES): N#Cc1ccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)cc1
InChIKey: NDAPPPXYHOQZGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.52, ALogP 3.56, HBA 4, HBD 2, PSA 68.16, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1
InChIKey: KAXFGZPRRJXVBS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.54, ALogP 3.7, HBA 4, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): COc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIKey: MXVLGCKKMFFFAW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.54, ALogP 3.7, HBA 4, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): C[C@@H](N(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIKey: KWVOXKDNAQPLPP-QGZVFWFLSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.69, ALogP 4.8, HBA 6, HBD 3, PSA 102.3, QED 0.33
Compound (SMILES): C[C@H](NCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIKey: MUAICZWSFWUFNA-INIZCTEOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.67, ALogP 4.46, HBA 6, HBD 4, PSA 111.09, QED 0.3
Compound (SMILES): C[C@H](N(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIKey: KWVOXKDNAQPLPP-KRWDZBQOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.69, ALogP 4.8, HBA 6, HBD 3, PSA 102.3, QED 0.33
Compound (SMILES): CN(C)CCN(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: MCTMVANAYQPALM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.65, ALogP 2.93, HBA 7, HBD 3, PSA 105.54, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: VQHFOIQFTUFCRK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.4, ALogP 4.52, HBA 7, HBD 2, PSA 98.14, QED 0.36
Compound (SMILES): CC(=O)NCCn1c(=O)c(-c2cccnc2)nc2cnc(NCc3ccc(Cl)c(Cl)c3)cc21
InChIKey: RYXPPTOWXABFNA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 483.36, ALogP 3.91, HBA 7, HBD 2, PSA 101.8, QED 0.41
Compound (SMILES): CC(=O)NCCn1c(=O)c(-c2ccc(C)cc2)nc2cnc(NCc3ccc(Cl)c(Cl)c3)cc21
InChIKey: DDSXQYZPRHWCRJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.4, ALogP 4.82, HBA 6, HBD 2, PSA 88.91, QED 0.38
Compound (SMILES): C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
InChIKey: OWPWFVVPBYFKBG-NYVHBPEFSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycycline-induced NICD expression after 12 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 532.63, ALogP 2, HBA 9, HBD 3, PSA 131.75, QED 0.28
Compound (SMILES): C[C@@H]1CC(=O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
InChIKey: YOCULAYFPPWLRI-OLEQQPCLSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycycline-induced NICD expression after 12 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 530.61, ALogP 2.21, HBA 9, HBD 2, PSA 128.59, QED 0.31
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C=O)C[C@H]3O[C@]21O
InChIKey: OXKMZIABKYHLAR-SVDYBJNLSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycycline-induced NICD expression after 12 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 574.67, ALogP 2.57, HBA 10, HBD 2, PSA 137.82, QED 0.29
Compound (SMILES): O=C(O)/C=C/c1cccc(-c2cncc(NCCCO)n2)c1
InChIKey: RIGLXETUDCLNTO-AATRIKPKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 299.33, ALogP 2.04, HBA 5, HBD 3, PSA 95.34, QED 0.53
Compound (SMILES): COCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIKey: UOTWZVLZNWFPOS-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 313.36, ALogP 2.69, HBA 5, HBD 2, PSA 84.34, QED 0.58
Compound (SMILES): O=C(O)/C=C/c1cccc(-c2cncc(NCC3CCNCC3)n2)c1
InChIKey: VFRBPRMMXAEXSM-SNAWJCMRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 338.41, ALogP 2.65, HBA 5, HBD 3, PSA 87.14, QED 0.7
Compound (SMILES): NCC1CCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: HCAXYNUUEOUPFW-SNAWJCMRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 338.41, ALogP 2.42, HBA 5, HBD 2, PSA 92.34, QED 0.81
Compound (SMILES): N[C@H]1CC[C@H](Nc2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: GPICQYUBSFLTRN-OIQFLZLASA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.41, ALogP 2.92, HBA 5, HBD 3, PSA 101.13, QED 0.72
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: GPICQYUBSFLTRN-CQTVFXNMSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 338.41, ALogP 2.92, HBA 5, HBD 3, PSA 101.13, QED 0.72
Compound (SMILES): CNc1nc2sc(-c3cccc(CNC(C)=O)c3)nc2c2c1ncn2C
InChIKey: JBRXERAIDOFGSA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 366.45, ALogP 2.92, HBA 7, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): CNc1nc2sc(-c3cccc(CNS(C)(=O)=O)c3)nc2c2c1ncn2C
InChIKey: POVJWLXOAPPGME-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.51, ALogP 2.34, HBA 8, HBD 2, PSA 101.8, QED 0.53
Compound (SMILES): CNc1nc2sc(-c3cccc(CNC(=O)c4ccno4)c3)nc2c2c1ncn2C
InChIKey: WNGJERNTBXVHHJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.47, ALogP 3.2, HBA 9, HBD 2, PSA 110.76, QED 0.45
Compound (SMILES): CNc1nc2sc(-c3cccc(CNC(=O)c4csnn4)c3)nc2c2c1ncn2C
InChIKey: IXXYZROLDGZZKB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.53, ALogP 3.07, HBA 10, HBD 2, PSA 110.51, QED 0.44
Compound (SMILES): Cl.N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: WIJHFFBIVJGJJU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): Cl.N=C(N)c1ccc(NCCCCCNc2ccc(C(=N)N)cc2)cc1
InChIKey: PABAFLWAJTVGNY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.46, ALogP 2.95, HBA 4, HBD 6, PSA 123.8, QED 0.23
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(C)(C)CO)nc2N)cc1I
InChIKey: OLLXXVGRMYIESK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 472.33, ALogP 3.77, HBA 7, HBD 3, PSA 102.52, QED 0.53
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(C)(CO)CO)nc2N)cc1I
InChIKey: KBKWHSURESTDNZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.35, ALogP 2.99, HBA 8, HBD 4, PSA 122.75, QED 0.39
Compound (SMILES): COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC
InChIKey: KEEYRKYKLYARHO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 1.56, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CCc1cc(OC)c(OC)cc1Cc1cnc(N)nc1N
InChIKey: VGDDISWEMMUAON-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 1.81, HBA 6, HBD 2, PSA 96.28, QED 0.87
Compound (SMILES): CCCc1cc(OC)c(OC)cc1Cc1cnc(N)nc1N
InChIKey: RSAYXWLOHLCKLF-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 2.2, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: PYNPWUIBJMVRIG-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.38, ALogP 2.37, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(c2cc(N)ccn2)CC1
InChIKey: HHUZCRCCGCQHQE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 295.39, ALogP 2.79, HBA 4, HBD 1, PSA 59.22, QED 0.95
Compound (SMILES): c1cncc(N2CC3CNC3C2)c1
InChIKey: UYZGGVMCTYTMRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Clc1ccc(N2CCC3(CCN3)C2)cn1
InChIKey: JGNWYPPUUWHRGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CCN3)C2)c1
InChIKey: KBMDSSLZTMXSDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CCC3(CCCN3)C2)cn1
InChIKey: IQMOKOUVFKGBSZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 237.73, ALogP 2.07, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3cccc(F)c3)=N2)cc1
InChIKey: JBWHBWOYCJNXRA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.36, ALogP 4.4, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1
InChIKey: YPUNVQQHZAUQPF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 379.37, ALogP 4.17, HBA 4, HBD 1, PSA 67.53, QED 0.55
Compound (SMILES): CS(=O)(=O)c1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1
InChIKey: GPVRTSCLEVUEQI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 412.46, ALogP 3.66, HBA 4, HBD 1, PSA 58.53, QED 0.71
Compound (SMILES): O=Cc1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1
InChIKey: OWVQJXYAZRFFKR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 362.38, ALogP 4.07, HBA 3, HBD 1, PSA 41.46, QED 0.71
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2)C1
InChIKey: DGIOQDYTHUIYCG-CTNGQTDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 55.98 nM (pChEMBL 7.25)
Descriptors: MW 480.49, ALogP 5.3, HBA 3, HBD 2, PSA 50.36, QED 0.54
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCOCC2)C1
InChIKey: YGPLIKOLDGNPAM-VRAFCGOGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.52, ALogP 5.69, HBA 3, HBD 2, PSA 50.36, QED 0.5
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCSCC2)C1
InChIKey: NKLAOPBORRSLGF-CTNGQTDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 35.97 nM (pChEMBL 7.440000057220459)
Descriptors: MW 496.56, ALogP 6.02, HBA 3, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCSC2)C1
InChIKey: LDHNBNIJFIOQER-IKCNDWCXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 21.98 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.53, ALogP 5.63, HBA 3, HBD 2, PSA 41.13, QED 0.52
Compound (SMILES): NS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: NJOSDSROZMAYPH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.37, ALogP 3.58, HBA 3, HBD 2, PSA 95.74, QED 0.72
Compound (SMILES): c1ccc(Oc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cc2)cc1
InChIKey: FJHNBHJQYNTDGX-HSZRJFAPSA-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
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 345.44, ALogP 5.05, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): c1ccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)cc1
InChIKey: RPDZLBGRHMNTST-OAQYLSRUSA-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
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.45, ALogP 4.4, HBA 4, HBD 1, PSA 37.39, QED 0.74
Compound (SMILES): Clc1cccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)c1Cl
InChIKey: RRPJLWQQYZVFBZ-HXUWFJFHSA-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
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.34, ALogP 5.71, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): Clc1ccccc1Nc1ccc(CN2CCO[C@@H](c3ccccc3)C2)cn1
InChIKey: FEFTXBODTYVTNT-OAQYLSRUSA-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
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.89, ALogP 5.05, HBA 4, HBD 1, PSA 37.39, QED 0.67
Compound (SMILES): Clc1cccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)c1
InChIKey: FAIVQHLLKCILCJ-OAQYLSRUSA-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
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.89, ALogP 5.05, HBA 4, HBD 1, PSA 37.39, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)cc1
InChIKey: CMZDOILYDDDCBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.54, ALogP 3.7, HBA 4, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccccc1Cl
InChIKey: CIUIHVMKWIARKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.96, ALogP 4.34, HBA 3, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(Cl)c1
InChIKey: OQYCMIKSVDGGPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.96, ALogP 4.34, HBA 3, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccc(Cl)cc1
InChIKey: ZLHVGKHJBXYUBJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 419.96, ALogP 4.34, HBA 3, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCCCC3)ccc21
InChIKey: GOIGYVCVLJOCLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.62, ALogP 3.92, HBA 6, HBD 3, PSA 102.3, QED 0.39
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCCCC3CO)ccc21
InChIKey: KMBKOQFKVOAXOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 508.65, ALogP 3.28, HBA 7, HBD 4, PSA 122.53, QED 0.31
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCOCC3)ccc21
InChIKey: PRGUDNWYEAHEQM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.59, ALogP 2.77, HBA 7, HBD 3, PSA 111.53, QED 0.39
Compound (SMILES): CC1COCC(C)N1Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: YHPAJLKMWLZGMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.65, ALogP 3.54, HBA 7, HBD 3, PSA 111.53, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(Cl)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: FPQQMWRUQKWZCF-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Inhibition of rat microsomal Delta-5-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 511.41, ALogP 5.13, HBA 6, HBD 2, PSA 85.25, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4cccc(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: FTECHNJBVQKRNG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 510.52, ALogP 4.84, HBA 6, HBD 2, PSA 85.25, QED 0.35
Compound (SMILES): CC(=O)NCCn1c(=O)c(-c2cccnc2)nc2ccc(NCc3cccc(C(F)(F)F)c3)cc21
InChIKey: VJMXZZFAFYCUBI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.48, ALogP 4.23, HBA 6, HBD 2, PSA 88.91, QED 0.41
Compound (SMILES): CCc1ccc(-c2nc3ccc(NCc4cccc(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: VGNKDMGXJAFLHP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 508.54, ALogP 5.39, HBA 5, HBD 2, PSA 76.02, QED 0.33
Compound (SMILES): Cc1ccc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)o1
InChIKey: XKKURHTXUQVPTG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 428.58, ALogP 5.75, HBA 4, HBD 1, PSA 48.3, QED 0.45
Compound (SMILES): O=C(O)/C=C/c1cccc(-c2cncc(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: ANWWMRWRORWLNG-OIQFLZLASA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.4, ALogP 2.96, HBA 5, HBD 3, PSA 95.34, QED 0.73
Compound (SMILES): O=C(O)/C=C/c1cccc(-c2cnccn2)c1
InChIKey: YFPSODDBEQFYGP-SNAWJCMRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 226.24, ALogP 2.24, HBA 3, HBD 1, PSA 63.08, QED 0.82
Compound (SMILES): CN1CCCN(c2cccc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: BLWKVHOHRHEESG-MDZDMXLPSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.42, ALogP 2.99, HBA 4, HBD 1, PSA 56.67, QED 0.87
Compound (SMILES): O=C(O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: BVUMSYXOGPTUHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 after 15 mins by scintillation counting-based competition assay in presence of 100 uM [gamma33P]ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 308.34, ALogP 2.92, HBA 5, HBD 2, PSA 79.52, QED 0.76
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c(C2CC2)cc1OC
InChIKey: BOIPSMBURQLWPD-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 2.13, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c(CC(C)C)cc1OC
InChIKey: MFFLGGCSVHXZGW-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.41, ALogP 2.45, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c(C(C)(C)C)cc1OC
InChIKey: CGQOAPADKHJRND-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.41, ALogP 2.55, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c(C2CCC2)cc1OC
InChIKey: YXFWFTUMJXICLQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 2.52, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COc1cc(C(C)C)c(C(O)c2cnc(N)nc2N)cc1OC
InChIKey: MXKBJDXIQUUHLJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 1.86, HBA 7, HBD 3, PSA 116.51, QED 0.77
Compound (SMILES): COc1cc(C(=O)c2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: PUNZBSLUOYSTIG-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 2.01, HBA 7, HBD 2, PSA 113.35, QED 0.81
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-epibatidine from human nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): Clc1ccc(N2CCC3(CCNC3)C2)cn1
InChIKey: RVRWHEINTYMPOQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 237.73, ALogP 1.92, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): c1cncc(N2CCC3(CCNC3)C2)c1
InChIKey: VDJKJWWRXHDLDM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 203.29, ALogP 1.27, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): CC(=O)c1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1
InChIKey: ZWLQIWVDNODMEB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 376.41, ALogP 4.46, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COC(=O)c1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1
InChIKey: MEJLXFKXHDIKGE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.41, ALogP 4.05, HBA 4, HBD 1, PSA 50.69, QED 0.68