lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(N(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIKey: ZSEFTYXIDLEBRK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 429.48, ALogP 5.92, HBA 5, HBD 1, PSA 77.22, QED 0.41
Compound (SMILES): O=C(O)Cc1sc(N(c2ccccc2)c2cccnc2)nc1-c1ccc(F)cc1
InChIKey: HJWBQZDPEIWYMC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 405.45, ALogP 5.44, HBA 5, HBD 1, PSA 66.32, QED 0.46
Compound (SMILES): CC(c1ccccc1)(c1ccccc1)c1nc(-c2ccc(F)cc2)c(CC(=O)O)s1
InChIKey: NKUNQYZWFFFZEA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 417.5, ALogP 5.93, HBA 3, HBD 1, PSA 50.19, QED 0.42
Compound (SMILES): O=C(O)CCc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIKey: KOGPBHKELJXJPX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.49, ALogP 6.42, HBA 3, HBD 1, PSA 50.19, QED 0.35
Compound (SMILES): COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c(OC)c1
InChIKey: OFSMRZJPTZGSGH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 362.39, ALogP 2.76, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)cc1OC
InChIKey: BUSSOWPXBXFBJR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 362.39, ALogP 2.76, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): COc1ccc(OC)c(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1
InChIKey: ZGVVZGASZMNLFQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 362.39, ALogP 2.76, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccc(C)cc2O)cc1
InChIKey: CSYQWDOCPFBEFT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.55, ALogP 4.53, HBA 7, HBD 2, PSA 81.19, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccc(F)cc4)CC2)c2cc(Cl)ccc23)cc1C
InChIKey: TXIJNDQYYAOBGA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 551.05, ALogP 4.85, HBA 8, HBD 0, PSA 83.7, QED 0.32
Compound (SMILES): Cc1cnc(Nc2cncc(N[C@@H](C)c3ncc(F)cn3)n2)s1
InChIKey: LPLPZSMLCGODQL-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 kinase in presence of 5 mM ATP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 331.38, ALogP 3.09, HBA 8, HBD 2, PSA 88.51, QED 0.74
Compound (SMILES): COc1cc(Nc2ncc(C)s2)nc(N[C@@H](C)c2ncc(F)cn2)n1
InChIKey: WGKSOSILOJKGAV-VIFPVBQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 361.41, ALogP 3.1, HBA 9, HBD 2, PSA 97.74, QED 0.69
Compound (SMILES): Cc1cnc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ncc(F)cn3)n2)s1
InChIKey: ODONICFHLYWURU-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 416.49, ALogP 2.92, HBA 10, HBD 2, PSA 100.98, QED 0.63
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1
InChIKey: LDSMDBADLINLQL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 406.46, ALogP 3.82, HBA 4, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: XIYQXYGLUJTURF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 392.44, ALogP 3.51, HBA 4, HBD 3, PSA 95.5, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: VGACSWBJQLLJFB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 461.33, ALogP 4.82, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): Cc1[nH]c(-c2ccccc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: OHODDACZFUFQDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor
Measurement: IC50 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 471.43, ALogP 5.24, HBA 3, HBD 2, PSA 51.37, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIKey: YIHQDWZWZRGAIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 485.46, ALogP 5.25, HBA 4, HBD 1, PSA 40.51, QED 0.47
Compound (SMILES): CCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: ABKFNWSCLGGDOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 499.49, ALogP 5.73, HBA 4, HBD 1, PSA 40.51, QED 0.4
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: QQGJOZLAJLPARG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor
Measurement: IC50 = 1904 nM (pChEMBL 5.71999979019165)
Descriptors: MW 513.51, ALogP 6.12, HBA 4, HBD 1, PSA 40.51, QED 0.35
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)c1cc(N(C)C2CCCCC2)ncn1
InChIKey: PPISAGBFBKINCJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.51, ALogP 2.45, HBA 6, HBD 2, PSA 118.28, QED 0.79
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: PPJCGPOASWRIPM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.57, ALogP 3.23, HBA 6, HBD 2, PSA 118.28, QED 0.68
Compound (SMILES): CCCN(c1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2C)ncn1)C1CCCCC1
InChIKey: WJNRZOPOVIDXMH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.56, ALogP 3.23, HBA 6, HBD 2, PSA 118.28, QED 0.69
Compound (SMILES): CCCN(CCC)c1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2C)ncn1
InChIKey: MHHFJYABEVJNEG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.5, ALogP 2.31, HBA 6, HBD 2, PSA 118.28, QED 0.71
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4)s3)cc12
InChIKey: YMBNZUUECWJCDF-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 364.48, ALogP 3.37, HBA 6, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4F)s3)cc12
InChIKey: CLSSTGLQHZQBJO-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 382.47, ALogP 3.51, HBA 6, HBD 3, PSA 92.51, QED 0.47
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCCCc4ccccc4)[C@@H]2N3C)cc1
InChIKey: ARTUQDFHPDTROR-CDZUIXILSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 497.68, ALogP 7.18, HBA 4, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): Cc1ccc(CCN2CC[C@@]3(C)c4cc(OC(=O)Nc5ccc(C(C)C)cc5)ccc4N(C)[C@@H]23)cc1
InChIKey: GPHZMPJCQTXPRT-SMCANUKXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 483.66, ALogP 6.71, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccc(F)cc4)[C@@H]2N3C)cc1
InChIKey: ADPZQJRBJTVDHD-JDXGNMNLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 487.62, ALogP 6.54, HBA 4, HBD 1, PSA 44.81, QED 0.43
Compound (SMILES): Oc1cccc(Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: YCEGQPBMEPVITP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 302.79, ALogP 4.91, HBA 4, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): O=C(O)COc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIKey: DQFSKGLGNLOGRN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 455.46, ALogP 5.87, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): O=C(O)Cc1[nH]c(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(F)cc1
InChIKey: TYZQQACSZMJZRK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 422.41, ALogP 5.3, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): O=C(O)Cc1cnc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIKey: ACFQRXVIUVXHIY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 434.42, ALogP 5.37, HBA 3, HBD 1, PSA 63.08, QED 0.44
Compound (SMILES): O=C(O)CCc1cnc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIKey: CREGDXWCPNEVCV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 448.44, ALogP 5.76, HBA 3, HBD 1, PSA 63.08, QED 0.39
Compound (SMILES): Cn1cc(C2=C(c3cccnc3)C(=O)NC2=O)c2ccccc21
InChIKey: VFTQJAGTZBWUJS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 303.32, ALogP 2.14, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): COc1ccncc1C1=NNC(=O)/C1=N\Nc1ccccc1
InChIKey: QJLGFFLAFOTCJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 295.3, ALogP 1.39, HBA 6, HBD 2, PSA 87.97, QED 0.83
Compound (SMILES): Cc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIKey: MNOOVRNGPIWJDI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells assessed as inhibition of CPT-cAMP-induced apical membrane current in presence of transepithelial chloride gradient and basolateral membrane permeabilization with amphotericin B by short-circuit current analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.49, ALogP 4.11, HBA 7, HBD 1, PSA 74.1, QED 0.45
Compound (SMILES): Nc1nc2c(C(=O)N3CCOCC3)nnn2c2ccccc12
InChIKey: BOKJRPZPDJRUTN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.31, ALogP 0.33, HBA 7, HBD 1, PSA 98.64, QED 0.69
Compound (SMILES): Cc1cnc(Nc2cc(N3CCN(C)CC3)nc(N[C@@H](C)c3ccc(F)cn3)n2)s1
InChIKey: RIZYPSQRIHNRNS-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 428.54, ALogP 3.44, HBA 9, HBD 2, PSA 82.1, QED 0.62
Compound (SMILES): Cc1cnc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ccc(F)cn3)n2)s1
InChIKey: XCGHYXHBCOQVTC-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 415.5, ALogP 3.53, HBA 9, HBD 2, PSA 88.09, QED 0.63
Compound (SMILES): C[C@H](Nc1nc(Nc2ncc(C#N)s2)cc(N2CCOCC2)n1)c1ccc(F)cn1
InChIKey: ZIPDKFHUDBCNEM-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 426.48, ALogP 3.09, HBA 10, HBD 2, PSA 111.88, QED 0.61
Compound (SMILES): O=C(Nc1ccc(-c2cccc(Cl)c2Cl)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: WDIGSRHNXAUUCE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 < 920 nM (pChEMBL 6.035999774932861)
Descriptors: MW 461.33, ALogP 4.82, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: DENVPCYEFJNAEA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 < 760 nM (pChEMBL 6.11899995803833)
Descriptors: MW 461.33, ALogP 4.82, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1C
InChIKey: ATLCLKVCFGVILG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 < 750 nM (pChEMBL 6.125)
Descriptors: MW 420.49, ALogP 4.13, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): Cc1cccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)c1C
InChIKey: IGKMFPAARDLTHI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 420.49, ALogP 4.13, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1CC(C)C
InChIKey: UGVUMCKWYHNQJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 527.54, ALogP 6.37, HBA 4, HBD 1, PSA 40.51, QED 0.33
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1N1CCCCC1
InChIKey: GMJFBSUIRRLORG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 554.57, ALogP 5.83, HBA 5, HBD 1, PSA 43.75, QED 0.36
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1
InChIKey: HUDVPJBZHXPMCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 565.52, ALogP 6.84, HBA 4, HBD 1, PSA 40.51, QED 0.24
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1
InChIKey: VRMHMTGDXABXPG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 457.6, ALogP 3.49, HBA 6, HBD 2, PSA 104.29, QED 0.63
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIKey: ATFKFGZTHOJXBN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 407.56, ALogP 4.34, HBA 5, HBD 1, PSA 61.36, QED 0.71
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cc(NC2CCCCC2)ncn1
InChIKey: UGDQLQZVEPFUKQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 336.4, ALogP 3.35, HBA 5, HBD 3, PSA 95.59, QED 0.68
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCCOc2cccc(F)c2)c1
InChIKey: OIQGPVIYDCPJQQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 388.49, ALogP 1.93, HBA 6, HBD 3, PSA 81.43, QED 0.54
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCC(F)c2cccc(F)c2)c1
InChIKey: NOLWAWWUERSXHH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS in HEK293T cells assessed as nitrite formation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 2.56, HBA 5, HBD 3, PSA 72.2, QED 0.57
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCC(F)(F)c2cccc(F)c2)c1
InChIKey: IRAITVAESBBILD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS in HEK293T cells assessed as nitrite formation
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.47, ALogP 2.64, HBA 5, HBD 3, PSA 72.2, QED 0.56
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: UQRORFVVSGFNRO-AXTSPUMRSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 by HPLC
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-CURLCGPBSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 by HPLC
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-XFWSIPNHSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of sucrase by HPLC
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-BDEFQLHKSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO
InChIKey: UQRORFVVSGFNRO-AATLWQCWSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 by HPLC
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): OC[C@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-XLFJCWSCSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 by HPLC
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): O=P([O-])(O)OC1C=C(c2ccccc2F)Nc2cc3c(cc21)OCO3.[Na+]
InChIKey: NLEBTODLZLKBMC-UHFFFAOYSA-M
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of human cathepsin E by enzyme assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 365.25, ALogP 3.17, HBA 5, HBD 3, PSA 97.25, QED 0.72
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IRRGBCHOFRYUCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 2407 nM (pChEMBL 5.619999885559082)
Descriptors: MW 377.53, ALogP 4.44, HBA 2, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCCCNC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: QRGYLEAVFDZUPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 2833 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.49, ALogP 3.9, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(C1CCCCC1)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PSQYTGQRPMLWHV-UHFFFAOYSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Binding affinity to NMUR1
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 376.54, ALogP 4.89, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2cc(Cl)ccc2Cl)CC1
InChIKey: CYXNIKYYBOULLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.42, ALogP 5.74, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: DZTIBAZROYTGNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 446.42, ALogP 5.74, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)c(OC)c1
InChIKey: SSRCYGATNWFTBJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1O
InChIKey: KBCGBBYLFJDFMZ-YHYXMXQVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 309.3, ALogP 1.52, HBA 6, HBD 2, PSA 104.14, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: RERBOKHPWNZETI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 446.42, ALogP 5.74, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): S=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MQXIYTFCVNTBIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 1866 nM (pChEMBL 5.730000019073486)
Descriptors: MW 393.6, ALogP 4.6, HBA 2, HBD 1, PSA 18.51, QED 0.76
Compound (SMILES): O=C(C1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: OZIJATBNGVKZLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 362.52, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): S=C(NC1CCCCC1)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PRXRWYXQNGJSFH-UHFFFAOYSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Binding affinity to NMUR1
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 407.63, ALogP 4.99, HBA 2, HBD 1, PSA 18.51, QED 0.72
Compound (SMILES): CCCCNC(=O)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: FFHUYSBLLHFVAT-UHFFFAOYSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Binding affinity to NMUR1
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 365.52, ALogP 4.29, HBA 2, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: YPWZEKADXUREJG-UHFFFAOYSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Binding affinity to NMUR1
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 391.56, ALogP 4.83, HBA 2, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2c(Cl)cccc2Cl)CC1
InChIKey: FXIHNXHABMIRJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 446.42, ALogP 5.74, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Br)cc2F)CC1
InChIKey: UGUGGNFIJUTHKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 474.42, ALogP 5.34, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(F)cc2Cl)CC1
InChIKey: OKSNOSDSHBATTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.97, ALogP 5.23, HBA 2, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): COc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: KZWBOZADOZKUCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 301.42, ALogP 4.55, HBA 5, HBD 1, PSA 46.51, QED 0.84
Compound (SMILES): O=C(CCC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RCOIEEVFTMWYLS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 474.65, ALogP 6.53, HBA 2, HBD 0, PSA 23.55, QED 0.29
Compound (SMILES): O=C(CCCC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: NCPOSTPOYGDVLG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.68, ALogP 6.92, HBA 2, HBD 0, PSA 23.55, QED 0.26
Compound (SMILES): O=C(CCCCC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DNMNLRHDLUAUHW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 502.7, ALogP 7.31, HBA 2, HBD 0, PSA 23.55, QED 0.21
Compound (SMILES): COc1cc(C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIKey: PVRUBEUPMQSJRW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.66, ALogP 6.14, HBA 5, HBD 0, PSA 51.24, QED 0.25
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIKey: LNUFLBXUQBLZHK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 566.65, ALogP 5.67, HBA 5, HBD 0, PSA 68.31, QED 0.28
Compound (SMILES): COc1cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIKey: KMJUKMWZQZRWHI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 552.66, ALogP 6.03, HBA 5, HBD 0, PSA 51.24, QED 0.26
Compound (SMILES): O=C(CCCCC(c1ccccc1)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YBINNPIWNMGBFX-NTCAYCPXSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.64, ALogP 6.24, HBA 2, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): O=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: HQRVILVXQIGODC-RMKNXTFCSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488.62, ALogP 6.51, HBA 2, HBD 0, PSA 23.55, QED 0.3
Compound (SMILES): COc1ccc(/C=C/CN2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WAGKNCTULDCRRT-ZHACJKMWSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 482.67, ALogP 6.25, HBA 3, HBD 0, PSA 32.78, QED 0.3
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IZKYUKHROWESFM-DYTRJAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 496.65, ALogP 5.77, HBA 3, HBD 0, PSA 49.85, QED 0.26
Compound (SMILES): O=C(CCCCC(c1ccccc1)c1ccccc1)N1CCN(C/C=C/c2cccc3c2OCO3)CC1
InChIKey: LGXAWLJVAUTPNN-MHWRWJLKSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.65, ALogP 5.97, HBA 4, HBD 0, PSA 42.01, QED 0.32
Compound (SMILES): O=C(/C=C/c1cccc2c1OCO2)N1CCN(C(=O)CCCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: OSSCZDSNGZNJLN-VHEBQXMUSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.63, ALogP 5.49, HBA 4, HBD 0, PSA 59.08, QED 0.28
Compound (SMILES): Nc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SGBSGHFCOPKJPE-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.64, ALogP 5.35, HBA 3, HBD 1, PSA 66.64, QED 0.25
Compound (SMILES): O=C(CCCCC(c1ccccc1)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YBINNPIWNMGBFX-NTCAYCPXSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.64, ALogP 6.24, HBA 2, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): O=C(CCC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RCOIEEVFTMWYLS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 474.65, ALogP 6.53, HBA 2, HBD 0, PSA 23.55, QED 0.29
Compound (SMILES): O=C(CCCC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: NCPOSTPOYGDVLG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.68, ALogP 6.92, HBA 2, HBD 0, PSA 23.55, QED 0.26
Compound (SMILES): O=C(CCCCC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DNMNLRHDLUAUHW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 502.7, ALogP 7.31, HBA 2, HBD 0, PSA 23.55, QED 0.21
Compound (SMILES): COc1cc(C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIKey: PVRUBEUPMQSJRW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.66, ALogP 6.14, HBA 5, HBD 0, PSA 51.24, QED 0.25
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIKey: LNUFLBXUQBLZHK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 566.65, ALogP 5.67, HBA 5, HBD 0, PSA 68.31, QED 0.28
Compound (SMILES): COc1cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIKey: KMJUKMWZQZRWHI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 552.66, ALogP 6.03, HBA 5, HBD 0, PSA 51.24, QED 0.26