lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(OC[C@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)cc1F
InChIKey: ZOWCHVWMBDVTOS-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.3, ALogP 3.08, HBA 5, HBD 2, PSA 105.21, QED 0.67
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccccc2Cl)CC1
InChIKey: FYASYGQIQFXRDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.01288 nM (pChEMBL 10.890000343322754)
Descriptors: MW 443.32, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(O)(CF)CC3)nc12
InChIKey: MVLSLPSPDRUARX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 424.5, ALogP 2.47, HBA 7, HBD 2, PSA 87.16, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)NO)cc2)cc1)OCc1ccccc1
InChIKey: BOOWEXHYZAHHRZ-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 538.58, ALogP 3.35, HBA 7, HBD 4, PSA 154.14, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BNAMMFJOBWAPCU-WMRDIZQQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1199.44
Compound (SMILES): COc1cc(Cc2cc(N3CCc4c(C(=O)NCCO)cccc43)ncn2)cc(OC)c1
InChIKey: DNNVKCBIPFYJNY-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 434.5, ALogP 2.5, HBA 7, HBD 2, PSA 96.81, QED 0.56
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1cccc(C(F)(F)F)c1
InChIKey: HVXHSDUKHSDIIZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.35, ALogP 4.46, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): CCCCC(=O)N(Cc1ccccc1)Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: JXUWHKKVGRWWCB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 401.51, ALogP 5.77, HBA 2, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc3c2oc(=O)n3CC(=O)O)cc1
InChIKey: VVEDVQFQECIDEY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 325.36, ALogP 3.64, HBA 4, HBD 1, PSA 72.44, QED 0.8
Compound (SMILES): Cc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n2c1
InChIKey: FOKRRCBYKKKISL-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 394.35, ALogP 2.58, HBA 6, HBD 1, PSA 77.63, QED 0.72
Compound (SMILES): CCCNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: YPWPKJLJKMSERN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 613.79, ALogP 5.2, HBA 9, HBD 4, PSA 130.16, QED 0.14
Compound (SMILES): CC(C)c1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: YOQYVRQLBSQSEB-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 439.56, ALogP 5.51, HBA 4, HBD 1, PSA 66.81, QED 0.45
Compound (SMILES): CNC(=O)CN(Cc1c(F)cccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: WWZIIPIDVNHENA-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.42, ALogP 1.77, HBA 5, HBD 2, PSA 107.63, QED 0.63
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(N)=O)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OCAIGYSNGUQZOI-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 450.54, ALogP 5.06, HBA 3, HBD 2, PSA 92.08, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)cn1
InChIKey: BBMZHTBQESTVCO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.44, ALogP 4.57, HBA 5, HBD 2, PSA 88.07, QED 0.46
Compound (SMILES): C#Cc1ccc2ncc(C(=O)Nc3c[nH]nc3-c3cc(Cl)ccc3OC(F)F)n2n1
InChIKey: DKBFFMKIJKBAMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 428.79, ALogP 3.61, HBA 6, HBD 2, PSA 97.2, QED 0.47
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2OC2CCNCC2)c(Cl)c1Cl.Cl
InChIKey: HQKHRHQXSMTCBH-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 469.33, ALogP 2.83, HBA 5, HBD 5, PSA 132.55, QED 0.42
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3c(F)c(-c4c(O)cccc4F)ncc23)[C@@H](C)C1
InChIKey: XSQMOJFCOKANIN-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant human N-terminal His-tagged KRAS (2 to 185 residues) expressed in baculovirus infected Sf9 insect cells using GTP as substrate measured after 2 hrs by GTPase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.65, ALogP 4.69, HBA 9, HBD 1, PSA 117.34, QED 0.32
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)CC1(NC(=O)C(C2CC2)n2cc(CC3CCCCC3)nn2)CCCCC1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: HPOIYTALYVATJI-PUZZGUGDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 1120.46
Compound (SMILES): Cc1cn([C@@H](C)[C@@H]2CCNC[C@@H]2F)c2nc(C(N)=O)cc(Cl)c12
InChIKey: GACLTRJMGHVCIN-NHCYSSNCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.81, ALogP 2.61, HBA 4, HBD 2, PSA 72.94, QED 0.9
Compound (SMILES): COc1cccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)c1
InChIKey: TXYRDVKGFMNGBM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 498.56, ALogP 5.45, HBA 7, HBD 1, PSA 86.75, QED 0.34
Compound (SMILES): N[C@H]1C=C(C(=O)O)CC1=C(F)F
InChIKey: FBLNZOCTNRXJQD-YFKPBYRVSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P80147
Assay: Binding affinity pig brain GABA-AT assessed as inactivation constant using GABA as substrate in presence of NADP+ and alpha-ketoglutarate by SSDH coupled enzyme based UV-Vis spectrophotometry
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 175.13, ALogP 0.88, HBA 2, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3ncccc3c2)nc1NC1CC1
InChIKey: GWRHBTXTQFLVSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 345.33, ALogP 4.36, HBA 5, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): CN(C)C(=O)c1cc(N2C(=O)NC(C)(C)C2=O)ccc1F
InChIKey: XZWYRBAEBKCZHW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 293.3, ALogP 1.36, HBA 3, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): NC(=O)[C@H](O[C@H]1OC(C(=O)N[C@H]2CCCCNC2=O)=C[C@H](O)[C@@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ROPNVEBUXSKZCY-OXHOPNEESA-N
Target: UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3H5
Assay: Inhibition of human DPAGT1 expressed in HEK293 (Expi293) cells incubated for 2 hrs using UDP-GlcN-Cg-FITC and alpha-dihydroundecap-renyl phosphate by reversed-phase HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.5, ALogP -5.23, HBA 13, HBD 8, PSA 264.76, QED 0.16
Compound (SMILES): CC[C@H]1C[C@@H]1c1cc(-c2c[nH]c(=O)[nH]c2=O)nnc1C#N
InChIKey: JORWDAWMWCQUAN-YUMQZZPRSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 283.29, ALogP 0.91, HBA 5, HBD 2, PSA 115.29, QED 0.87
Compound (SMILES): CCCCc1cn(Cc2ccc(-c3noc([C@@H]4CCCN4C(=N)N)n3)cc2)nn1.Cl
InChIKey: XARDWBDKXMUSLM-LMOVPXPDSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingosine as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 394.48, ALogP 2.75, HBA 7, HBD 2, PSA 122.74, QED 0.47
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)cc1
InChIKey: NRKYBIDKDIAGFD-WEVVVXLNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 3.32, HBA 4, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2(F)F)cc1
InChIKey: MMETUHAMLMUZQF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 606.68, ALogP 5.8, HBA 7, HBD 2, PSA 128.17, QED 0.22
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)NC(=O)c4ccccc4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: UCQJWNIFFKAQEP-PIPMEXSNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC as substrate by fluorometric assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 503.53, ALogP 1.86, HBA 8, HBD 2, PSA 119.55, QED 0.55
Compound (SMILES): CCOC(=O)Cc1csc(N(CC)C(=O)c2ccc(I)cc2)n1
InChIKey: JEBMAHJTTGNJTO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508 deletion mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP assessed as increase in intracellular cAMP content incubated for 20 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 444.29, ALogP 3.52, HBA 5, HBD 0, PSA 59.5, QED 0.51
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: IRJNAPGINGOASF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using prephosphorylated polypeptide as substrate incubated for 1 min followed by substrate addition and measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 574.53, ALogP 5.51, HBA 7, HBD 2, PSA 96.45, QED 0.35
Compound (SMILES): O=C(C1CC1)N1CCC[C@H](c2ccnc3ncnn23)C1
InChIKey: MZNRWTVOKHTIFF-NSHDSACASA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 271.32, ALogP 1.24, HBA 5, HBD 0, PSA 63.39, QED 0.82
Compound (SMILES): CC(C)Oc1cc(N2CCNCC2)ccc1-c1c(C(N)=O)[nH]c2cc(F)c(F)cc12
InChIKey: VLTSNEYKDGRFDU-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.46, ALogP 3.41, HBA 4, HBD 3, PSA 83.38, QED 0.6
Compound (SMILES): CN1CCC(n2cc(C(=O)Nc3cc4cc(-c5cncc6[nH]ccc56)ccc4cn3)cn2)CC1
InChIKey: LFPGRXUUHQLPMT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.53, ALogP 4.49, HBA 6, HBD 2, PSA 91.73, QED 0.42
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCc3cccc(F)c3)n2)C1
InChIKey: MUJBOXTUYVBWBH-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.56, ALogP 4.55, HBA 5, HBD 2, PSA 91.76, QED 0.59
Compound (SMILES): CN1C(=O)COc2cc(Nc3cc4c(cc3OC(F)(F)F)ncn4CC3CC3)cnc21
InChIKey: ANARVVNNNQSSPE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 433.39, ALogP 3.84, HBA 7, HBD 1, PSA 81.51, QED 0.66
Compound (SMILES): Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4ccc(Cl)cc4)c3c2)ccc1=O
InChIKey: YFNYHMKBPFVQCX-HHHXNRCGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 571.08, ALogP 4.86, HBA 9, HBD 1, PSA 98.3, QED 0.31
Compound (SMILES): Cc1cccc(-c2ccc(-c3coc(-c4ccccc4-c4cccc(C)c4)n3)cc2)c1
InChIKey: JQGDOWJYGVQPCC-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human recombinant NPP3 expressed in COS-7 cell membrane at 100 uM using p-nitrophenyl thymidine monophosphate substrate incubated for 35 mins by spectrophotometric analysis
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 401.51, ALogP 7.96, HBA 2, HBD 0, PSA 26.03, QED 0.31
Compound (SMILES): Cc1cncc(C(=O)NCCN2CCOCC2)c1
InChIKey: ZKHKRVWLABGKLF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 0.45, HBA 4, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): CN1C(=O)COc2cc(Nc3cc(C(F)(F)F)c4ncn(CC5CC5)c4n3)cnc21
InChIKey: CGUYUJDPUMBLNM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.38, ALogP 3.35, HBA 7, HBD 1, PSA 85.17, QED 0.7
Compound (SMILES): CC(C)CCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: QDXQHUADJYRIRW-XFZXQQMTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 515.72, ALogP 4.58, HBA 6, HBD 3, PSA 102.76, QED 0.41
Compound (SMILES): COc1cccc2cc(N(C)c3nc(C)nc4ccccc34)ccc12
InChIKey: NNUTXHLBPVZZHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 329.4, ALogP 4.87, HBA 4, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccc(N3CC(F)(F)C3)n2c1=O)c1ccc(Cl)c(F)c1
InChIKey: VLWOCUFOQZBORP-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 439.83, ALogP 2.62, HBA 6, HBD 1, PSA 71.64, QED 0.66
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(F)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: XCIQXIMDCFHIHZ-UHFKCPIBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.03, ALogP 6.33, HBA 4, HBD 1, PSA 47.94, QED 0.43
Compound (SMILES): O=CN(O)CCc1nnn2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc12
InChIKey: VTUYDMNEYZYBJO-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 405.46, ALogP 1.35, HBA 7, HBD 1, PSA 83.2, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FAAZTHVEPPRZQA-GJNKDAHUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6-tagged EphA2 Fc (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 619.85, ALogP 7.21, HBA 4, HBD 4, PSA 134.51, QED 0.22
Compound (SMILES): C=CC(C)(C)[C@@]12C=C(O)C(=O)N3/C(=C/c4cnc[nH]4)C(=O)N[C@]31N(OC)c1ccccc12
InChIKey: JTJJJLSLKZFEPJ-ZAYCRUKZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-MET expressed in baculovirus expression system assessed as reduction in c-MET phosphorylation using Tyr6 as substrate incubated for 1 hr by Z'-lyte assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 433.47, ALogP 2.35, HBA 6, HBD 3, PSA 110.79, QED 0.5
Compound (SMILES): COc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(=O)(=O)c4ccc5ccccc5c4)cc23)c1
InChIKey: NKYMPUIVZASMOX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 516.54, ALogP 5.1, HBA 7, HBD 3, PSA 143.43, QED 0.2
Compound (SMILES): O=S1(=O)CCc2c(CN(CCO)Cc3cccc(F)c3)nn(-c3ccccc3F)c2O1
InChIKey: ZFTTXLGGLCKQRP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 449.48, ALogP 2.41, HBA 7, HBD 1, PSA 84.66, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)c1cccc2ccccc12
InChIKey: DEGTUQHWXJUGRL-OAHLLOKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.86, ALogP 4.37, HBA 2, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3ccc(F)c(OC)c3)ccc12
InChIKey: BHJWTRRSPCYDQZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 430.44, ALogP 4.75, HBA 4, HBD 3, PSA 96.11, QED 0.38
Compound (SMILES): N#Cc1ccc(NC(=O)N2CCCc3cc(N)c(C=O)nc32)nc1
InChIKey: JRYSMNZMDUNPSS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (unknown origin) expressed in Sf9 insect cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 peptide as substrate in presence of ATP measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.33, ALogP 1.73, HBA 6, HBD 2, PSA 125, QED 0.81
Compound (SMILES): COc1cc(C(=O)N[C@H](C)c2c(F)cccc2F)ccc1-c1cn[nH]c1
InChIKey: WSXKSMSBOLIXMK-LLVKDONJSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 357.36, ALogP 3.85, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(OC(F)(F)F)cc23)C1=O
InChIKey: QRKQGOWSACQLGK-QAJUQPOASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins by Microscintillation counting analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 522.57, ALogP 3.36, HBA 7, HBD 3, PSA 108.48, QED 0.53
Compound (SMILES): CC(C)(O)[C@H]1CC23CC[C@]1(O)[C@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: XWJKXFDGHXWPRU-OQBFNFRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.0333 nM (pChEMBL 10.479999542236328)
Descriptors: MW 411.54, ALogP 2.73, HBA 5, HBD 3, PSA 73.16, QED 0.71
Compound (SMILES): Cc1cc2cc(NC(=O)c3nccnc3N)ccc2n1C
InChIKey: ITUUWVPIHUYJJK-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 100 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.32, ALogP 2.11, HBA 5, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc(Cl)cc1
InChIKey: ZHQLSYWPGHMSAJ-GFMRDNFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate by fluorescence method
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 499.89, ALogP 3.71, HBA 8, HBD 2, PSA 154.57, QED 0.3
Compound (SMILES): CC(=O)NC(C)c1ccc(Oc2ccc(Oc3cccc(OCC4CC4)c3)cc2)cc1
InChIKey: ZESTZARZVDXMJZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC1 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.51, ALogP 6.26, HBA 4, HBD 1, PSA 56.79, QED 0.45
Compound (SMILES): CCCN(CC1CCOC1)C(=O)c1cc(Cl)c2oc(NCc3cccc(Cl)c3)nc2c1
InChIKey: FPTSICZAGMZSIH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 462.38, ALogP 5.64, HBA 5, HBD 1, PSA 67.6, QED 0.47
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCN(c2ccccc2)CC1
InChIKey: GRTRKCBPNPVSRA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.36, ALogP 3.4, HBA 3, HBD 0, PSA 36.69, QED 0.73
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: NFKAEOFTACUYHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 429.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 682.52, ALogP 3.39, HBA 10, HBD 2, PSA 151.84, QED 0.15
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](NC(N)=O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: SWEIFQQRNGTQHC-HIGLYJDASA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of carboxypeptidase A (unknown origin) assessed as reduction in degradation of N-(4-methoxyphenylazoformyl)-Phe-OH using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 679.82, ALogP 0.86, HBA 7, HBD 7, PSA 212.06, QED 0.22
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3cnc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: CYBNTZJZXOOSRV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.55, ALogP 3.94, HBA 10, HBD 1, PSA 95.57, QED 0.49
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CC2CC2C1
InChIKey: CKFRXCBNKKOFGO-IGEOTXOUSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Affinity Phenotypic Cellular interaction (Immunoblot (inhibition of MAP3K2 methylation in HeLa cells)) EUB0000221b SMYD3
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 396.49, ALogP 2.83, HBA 3, HBD 2, PSA 81.75, QED 0.82
Compound (SMILES): Cc1ccoc1C(=O)Nc1cc(F)c(N2C(=O)c3cccc(F)c3C2=O)c(F)c1F
InChIKey: FGWPCYVXOCEXPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 418.3, ALogP 4.2, HBA 4, HBD 1, PSA 79.62, QED 0.39
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCc1cnccc1-2
InChIKey: RNAFKLYSCSXHPD-LJQANCHMSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 345.4, ALogP 3.15, HBA 4, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): CCN(CC)c1ccc(/C=C2\OC(=O)c3cc(OC)c(OC)cc32)cc1O
InChIKey: RCXXHKWNERKHQF-ZDLGFXPLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 369.42, ALogP 3.92, HBA 6, HBD 1, PSA 68.23, QED 0.78
Compound (SMILES): COc1cccc(/C=C/C(=O)c2sc(-c3ccccc3)nc2C)c1OC
InChIKey: MCXANCHXENDGOC-OUKQBFOZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 365.45, ALogP 5.03, HBA 5, HBD 0, PSA 48.42, QED 0.45
Compound (SMILES): O=C(/C=C/CCc1ccccc1Br)c1ccccc1
InChIKey: HRQGFPWSRBXOPW-NTUHNPAUSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 315.21, ALogP 4.82, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)N(C)C)cc2)cc1OC
InChIKey: CEDXTZGOEDJOPT-UDWIEESQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.39, ALogP 2.53, HBA 6, HBD 1, PSA 89.46, QED 0.62
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIKey: ZWNQTQJUJKYBPF-MBSVEICTSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 917.08, ALogP 2.2, HBA 16, HBD 4, PSA 227.37, QED 0.07
Compound (SMILES): CC(C)CC(C#Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)N(O)C(N)=O
InChIKey: KITOLLDWEFDTLB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.46, ALogP 4.17, HBA 3, HBD 3, PSA 95.66, QED 0.35
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: DFBGNBPUSMBASJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 401.46, ALogP 4.92, HBA 4, HBD 1, PSA 66.84, QED 0.62
Compound (SMILES): O=C(N1CCN(Cc2nc3cc(Cl)ccc3n3cccc23)CC1)n1nnc2ccccc21
InChIKey: JCXVVHSWZWSLAJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using 2-arachidonoyl-[3H]-glycerol as substrate by scintillation counting method
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 445.91, ALogP 3.67, HBA 7, HBD 0, PSA 71.56, QED 0.41
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIKey: ALXDGJDXXUWAPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig brain 5HT4 receptor in presence of serotonin incubated for 30 mins
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 551.07, ALogP 2.92, HBA 8, HBD 3, PSA 140.06, QED 0.3
Compound (SMILES): O=c1ccc2ccc(OCCCCCn3cc(Cn4nc5ccccc5n4)nn3)cc2o1
InChIKey: STWXVUMXSWDGTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 430.47, ALogP 3.43, HBA 9, HBD 0, PSA 100.86, QED 0.26
Compound (SMILES): O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: SNFWCIIALJJYJU-UHFFFAOYSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MIA PaCa-2 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)n[nH]1)c1ccccc1
InChIKey: BAQBCWWGOQNMJV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 265.28, ALogP 2.12, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): c1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: NBMHQAWRLMBPET-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 307.36, ALogP 2.46, HBA 6, HBD 0, PSA 58.29, QED 0.74
Compound (SMILES): COCCOCCNC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIKey: NWHBAUVNLSANAR-GHFJTSGJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: AlphaScreen Assay: 15 μL of compound in 20% DMSO (serial pre-dilutions of compound are done in 100% DMSO) is pipetted to the wells of a white OptiPlate-96 (Perkin Elmer). A mix consisting of 20 nM GST-MDM2 protein (aa 23-117) and 20 nM biotinylated p53 wt peptide (encompassing aa 16-27 of wt human p53, amino acid sequence QETFSDLWKLLP-Ttds-Lys-Biotin, molecular weight 2132.56 g/mol) is prepared in assay buffer (50 mM Tris/HCl pH 7.2; 120 mM NaCl; 0.1% bovine serum albumin (BSA); 5 mM dithiothreitol (DTT); 1 mM ethylenediaminetetraacetic acid (EDTA); 0.01% Tween 20). 30 μL of the mix is added to the compound dilutions and incubated for 15 min at rt while gently shaking the plate at 300 rounds per minute (rpm). Subsequently, 15 μL of premixed AlphaLISA Glutathione Acceptor Beads and AlphaScreen Streptavidin Donor Beads from PerkinElmer (in assay buffer at a concentration of 10 μg/mL each) are added and the samples are incubated for 30 min at rt in the dark (shaking 300 rpm). Afterwards, the signal is measured in a PerkinElmer Envision HIS Multilabel Reader using the AlphaScreen protocol from Perkin Elmer.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 692.62, ALogP 6.09, HBA 7, HBD 2, PSA 97.72, QED 0.2
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2Cl)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: DHBZSZSSSBJJSY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.9, ALogP 3.93, HBA 5, HBD 1, PSA 91.39, QED 0.64
Compound (SMILES): CCCN(CCCN1CCN(c2ccccc2OC)CC1)C(=O)c1ccccc1
InChIKey: AJZCTVAJRNIZDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 466.9 nM (pChEMBL 6.329999923706055)
Descriptors: MW 395.55, ALogP 3.76, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): CC/C(=N\Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1cccc(Br)c1
InChIKey: JELNFIMPFCOBAO-XQNSMLJCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins by fluorimetric analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 455.21, ALogP 7.11, HBA 4, HBD 1, PSA 37.28, QED 0.33
Compound (SMILES): CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O
InChIKey: BYWYWLKBKIJAAJ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) in presence of 10 uM ATP
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 382.85, ALogP 4.89, HBA 4, HBD 2, PSA 85.44, QED 0.66
Compound (SMILES): CNC(=O)c1cccc(CNC(=O)c2ccc3c(c2)COc2cnccc2-3)c1
InChIKey: UYQVTFFVWVLMAA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.41, ALogP 2.93, HBA 4, HBD 2, PSA 80.32, QED 0.74
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4ccccc4NC(=O)C=C(C)C)n[nH]c3c2)c1
InChIKey: OGBHQESFZIEBKA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 470.53, ALogP 5.4, HBA 5, HBD 3, PSA 105.34, QED 0.31
Compound (SMILES): N#Cc1cc(-n2cnc(C(=O)O)c2)ccc1N1CCCC1
InChIKey: NGQSFLAWBOCLCJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 282.3, ALogP 2.04, HBA 5, HBD 1, PSA 82.15, QED 0.93
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(Sc3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: LSZKTOXTNYOQLR-BXKOMVMVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 853.02, ALogP 7.16, HBA 9, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: QXZBQXWNJSQIAY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 546.43, ALogP 4.62, HBA 6, HBD 3, PSA 115.9, QED 0.3
Compound (SMILES): O=C(O)/C=C/C(=O)O.Oc1cccc(CNCCc2c[nH]c3cc(F)ccc23)c1
InChIKey: XONKXHNAFAWJKO-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membrane measured after 60 mins
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 284.33, ALogP 3.34, HBA 2, HBD 3, PSA 48.05, QED 0.63
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1nnc(-c2ccc(F)cc2F)o1
InChIKey: VBVUHRAMHPJYNI-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.43, ALogP 3.54, HBA 5, HBD 1, PSA 71.26, QED 0.86
Compound (SMILES): Cc1ccccc1CSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: BBMYGQFJPDPBPP-FQEVSTJZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.66, ALogP 5.44, HBA 5, HBD 2, PSA 82.53, QED 0.49
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCC3CCCCC3)cc2)[C@H]1NC(C)=O
InChIKey: PIYCVACPUYQLRJ-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.65, ALogP 4.6, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)CC1)O2
InChIKey: BXXJAUSSARLMGY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 = 6.09 nM (pChEMBL 8.210000038146973)
Descriptors: MW 529.04, ALogP 6.15, HBA 6, HBD 0, PSA 77.32, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: ULMIGGMIKBGPOR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 455.52, ALogP 2.19, HBA 10, HBD 2, PSA 127.52, QED 0.27
Compound (SMILES): O=C1c2nnn(Cc3ccccc3)c2C(=O)c2nnn(Cc3ccccc3)c21
InChIKey: RDIIRJQNPUDIHM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 370.37, ALogP 1.74, HBA 8, HBD 0, PSA 95.56, QED 0.48