lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)COC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2cccc(F)c2)[C@H]2CC[C@H]21
InChIKey: VELZONCZRYAUCY-CBQOVEMMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in HEK cells assessed as inhibition of DK-PGD2-mediated attenuation of forskolin-induced intracellular cAMP accumulation preincubated for 10 mins followed by forskolin stimulation measured after 10 to 60 mins by ELISA based chemiluminescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 438.46, ALogP 3.99, HBA 4, HBD 1, PSA 87.15, QED 0.76
Compound (SMILES): Cn1ccc(C(=O)NCCCc2ccc(Cl)c(Cl)c2)c(O)c1=O
InChIKey: BLOUPYAWOJLXAX-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of recombinant human HL expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.22, ALogP 2.76, HBA 4, HBD 2, PSA 71.33, QED 0.81
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(NC2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: VNFYPAZTVNOMAG-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 538.58, ALogP 1.83, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(I)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: SEGXUORDMRTZEW-CFZUYSGLSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HaCaT-ARE-luc cells after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 592.6, ALogP 8.07, HBA 3, HBD 0, PSA 43.37, QED 0.18
Compound (SMILES): CC(c1ccc2c(c1)OCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: PPZFSJBQJJBHCH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 365.43, ALogP 3.46, HBA 5, HBD 1, PSA 59.49, QED 0.77
Compound (SMILES): C[C@@H](Nc1nc(Cl)nc2c1cnn2C)c1ccc(C(F)(F)F)cc1
InChIKey: ZYAUUUUKFRDVKN-MRVPVSSYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibitory Activity Assay (Lab A): In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. Rhesus PDE2A3 was amplified from rhesus macaque brain cDNA (Biochain Institute, Hayward, Calif.) using primers based on human PDE2A sequence (accession NM_002599.3) where the forward primer containing a Kozak consensus was 5′-gccaccatggggcaggcatgtggc-3′ and the reverse primer was 5′-tcactcagcatcaaggctgca-3′. Amplification with Easy-A High-Fidelity PCR cloning enzyme (Stratagene, La Jolla, Calif.) was 95° C. for 2 minutes followed by thirty three cycles of 95° C. for 40 seconds, 52° C. for 30 seconds, and 72° C. for 2 minutes 48 seconds. Final extension was 72° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.3-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol. A consensus sequence was developed from multiple clones and then deposited into GenBank (EU812167). AD293 cells (Stratagene, La Jolla, Calif.) with 70-80% confluency were transiently transfected with rhesus PDE2A3/pcDNA3.3-TOPO using Lipofectamine 2000 according to manufacturer specifications (Invitrogen, Carlsbad, Calif.). Cells were harvested 48 hours post-transfection and lysed by sonication (setting 3, 10×5 sec pulses) in a buffer containing 20 mM HEPES pH 7.4, 1 mM EDTA and Complete Protease Inhibitor Cocktail Tablets (Roche, Indianapolis, Ind.). Lysate was collected by centrifugation at 75,000×g for 20 minutes at 4° C. and supernatant utilized for evaluation of PDE2 activity.
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.75, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)NCCCCCCC(=O)NO)cc4)n3)cc2nn1C
InChIKey: PSNSRJNHZPJVJH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 530.63, ALogP 4.37, HBA 9, HBD 4, PSA 137.3, QED 0.12
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NCC3CCC(F)(F)CC3)CCc3ccccc32)c1
InChIKey: BOLBDXIXEYJTNL-GVYVVWIYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 615.66, ALogP 5.4, HBA 5, HBD 1, PSA 106.4, QED 0.38
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SCc3ccc(F)cc3)n2)n[nH]1
InChIKey: LDKFMROXBKEDTL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to DNA-tagged human partial length AURKA expressed in mammalian expression system by qPCR method
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.53, ALogP 3.43, HBA 7, HBD 2, PSA 72.97, QED 0.47
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@@H](Nc2nc(N[C@H](C)CO)nc3ccc(-c4cccc(F)c4)cc23)CC1
InChIKey: ATZLHDZWWHBJEQ-YHYVQYDKSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 494.62, ALogP 4.66, HBA 6, HBD 5, PSA 111.2, QED 0.31
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C1CC1CCN3S(C)(=O)=O
InChIKey: HQHFICNBZSKHED-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.49, ALogP 3.87, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(-n5cccc5)c(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: OHPMDANXCFNAPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 612.62, ALogP 6.87, HBA 7, HBD 2, PSA 108.28, QED 0.22
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCNc3c4c(nc5ccc(OC)cc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: DUIQBBIIFBGGSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 562.67, ALogP 5.34, HBA 7, HBD 2, PSA 94.48, QED 0.24
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)cc1
InChIKey: DPVCIXGGJFSQMT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human membrane bound MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 297.38, ALogP 3.99, HBA 2, HBD 3, PSA 49.08, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: DSFGVGDSCPUGLO-SAABIXHNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fraction using OMP substrate by fluorescence based assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 388.85, ALogP 4.55, HBA 3, HBD 3, PSA 87.66, QED 0.7
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1
InChIKey: DKNXRSVMEGIBRJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 305.38, ALogP 3.42, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OC(F)(F)F
InChIKey: GJKURPNQOJQXPQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.38, ALogP 3.59, HBA 6, HBD 1, PSA 92.83, QED 0.66
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(C)S(C)(=O)=O)CC2)n1
InChIKey: LDAHIUJMYNFQKU-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)s4)ccc3OCC)nc12
InChIKey: NGFDENLSEDFSFN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 467.55, ALogP 3.45, HBA 8, HBD 3, PSA 122.13, QED 0.27
Compound (SMILES): CCn1cc(-c2cc(C(=O)OC)n(C)n2)c2ccccc21
InChIKey: MUXTUOACDPIOSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human full-length carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 283.33, ALogP 2.85, HBA 5, HBD 0, PSA 49.05, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NCNc2n[nH]c(=S)s2)cc1
InChIKey: JXGJPQXXSYTDFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.42, ALogP 1.33, HBA 7, HBD 4, PSA 112.9, QED 0.49
Compound (SMILES): O=S(=O)(NC1CCN(CC(O)COc2ccccc2-c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: JFHVZERFQKQSFW-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 expressed in HEK293 or CHO-K1 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 1329 nM (pChEMBL 5.880000114440918)
Descriptors: MW 501.05, ALogP 4.19, HBA 5, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(F)(F)F)cc5)cnc4cn3)cc2)CC1
InChIKey: PFHIDQUYVRCLAG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 465.48, ALogP 4.47, HBA 5, HBD 0, PSA 53.74, QED 0.45
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc(C#N)cc1Br)c1cnc(C2CC2)nc1
InChIKey: ZLUJBYKJVVNQHH-PKOBYXMFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of dexamethasone induced transactivation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 541.37, ALogP 4.97, HBA 6, HBD 1, PSA 97.13, QED 0.51
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4cncnc4C(C)C)cc(Cl)cc32)cc(C)c1F
InChIKey: SZNYIZKTQHYZRL-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells expressing wild type KRAS assessed as induction of ERK1/2 T202/Y204 phosphorylation incubated for 30 mins by In-cell Western assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 493.03, ALogP 5.48, HBA 6, HBD 1, PSA 58.87, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3CC(=O)NS(=O)(=O)C(F)(F)F)cc2)cc1
InChIKey: BAPDZEQBELSRGK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 481.52, ALogP 5.02, HBA 5, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZWTUZOQCWSYYNO-AGEXMYHWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 888, ALogP -0.31, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): COc1cc2c(NC3CCC34CCN(C)C4)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: MJGRJTGEKSYWOA-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 504.68, ALogP 5.57, HBA 7, HBD 1, PSA 63, QED 0.38
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(O)c(O)c2)cc1
InChIKey: NXGXSRJQERFLRS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 390.48, ALogP 4.3, HBA 4, HBD 3, PSA 72.8, QED 0.5
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)[C@H](CC(C)C)C(=O)N2C
InChIKey: ZQUZSYJDRGJSED-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK1 by Z-Lyte assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 523.68, ALogP 3.66, HBA 8, HBD 2, PSA 102.93, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N2CCC[C@H]2C(=O)O)CC1
InChIKey: DORRCVAXQFZOLU-BKSPAHHJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues) after 90 mins by mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.6, ALogP 5.51, HBA 7, HBD 2, PSA 106.5, QED 0.36
Compound (SMILES): Nc1ccc2c(c1)C(O)CN(CCCCCc1ccccc1)CC2
InChIKey: AEXOKGUVCWUCBY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.47, ALogP 3.57, HBA 3, HBD 2, PSA 49.49, QED 0.63
Compound (SMILES): CCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: VJHCELMTVAQBMD-FZMZJTMJSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 279.41, ALogP 3.11, HBA 4, HBD 1, PSA 41.82, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC(N3CCCC3)CC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NZXWULXOMIVESQ-FMYJZZDNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at vasopressin 1a receptor (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 959.21, ALogP -0.59, HBA 13, HBD 8, PSA 295.77, QED 0.12
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cc(Br)ccc2I)CC1)c1ccccc1
InChIKey: OAFAPGQSAMJBRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 8966 nM (pChEMBL 5.050000190734863)
Descriptors: MW 565.27, ALogP 3.88, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1
InChIKey: RMQYDNGHCJEWSD-XMMPIXPASA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.97, ALogP 4.59, HBA 5, HBD 2, PSA 104.29, QED 0.39
Compound (SMILES): Cl.FCCOc1ccc(CCC2CCN(CCc3ccccc3Cl)CC2)cc1
InChIKey: QJGKZUYMJASPAX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 389.94, ALogP 5.58, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CC1(C)CC(=O)N(C[C@@H](NC(=O)Nc2nc(Cl)c(CCC3CCCCC3)n(CC(=O)Nc3cc(F)ccc3C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2=O)C(C)(C)C)C(=O)C1
InChIKey: OJQKECHHXDPFRA-WJOKGBTCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype-1a full length NS3 protease R155K mutant preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in presence of co-factor 2K-NS4A by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 924.41, ALogP 7.04, HBA 10, HBD 4, PSA 205.74, QED 0.1
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3nc(-c4ncccn4)cs3)CC2)C1
InChIKey: YDLFKTCJWVZYQW-XIFFEERXSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 654.8, ALogP 5.34, HBA 9, HBD 2, PSA 120, QED 0.23
Compound (SMILES): C#CCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: WELYXMQWLDVBEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 296.33, ALogP 0.5, HBA 5, HBD 2, PSA 76.02, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5ccc(O)c(OC)c5)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1
InChIKey: YLBNETBWNMHIAL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using AMC-p53 (317 to 320 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 663.78, ALogP 5.84, HBA 11, HBD 2, PSA 132.38, QED 0.13
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3ccc(C#N)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: RWGBSTYGWOSDSQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 484.52, ALogP 1.31, HBA 12, HBD 1, PSA 139.44, QED 0.39
Compound (SMILES): CCCC(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)Cc1nccs1)C(C)C)C(C)C
InChIKey: XNASEKUWNLNRSN-LMUGUXCZSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of African green monkey SOAT1 expressed in CHO cells assessed as reduction in neutral lipid synthesis incubated for 6 hrs using [1-14C]oleic acid by thin-layer chromatography
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 796.09, ALogP 4.46, HBA 8, HBD 1, PSA 143.54, QED 0.22
Compound (SMILES): CC(C)n1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
InChIKey: MLEHATRHJWXEBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 525.59, ALogP 5.06, HBA 9, HBD 3, PSA 123.88, QED 0.27
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc([N+](=O)[O-])cc1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: XUOCWVHCSSTTNV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.45, ALogP 2.87, HBA 8, HBD 1, PSA 126.05, QED 0.33
Compound (SMILES): CCC(c1ccc(Cl)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: VQNHHZBHKDMASW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 369.9, ALogP 4.77, HBA 3, HBD 1, PSA 41.03, QED 0.72
Compound (SMILES): C[C@H](Oc1ccccc1OCc1ccccc1)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1
InChIKey: KTFSVWFQXMZSPH-FQEVSTJZSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.53, ALogP 6.35, HBA 6, HBD 1, PSA 97.38, QED 0.27
Compound (SMILES): Cc1ccc(-c2cnc3cnc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cn23)cc1
InChIKey: AJSPQFHUVJMVLQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 411.51, ALogP 3.76, HBA 5, HBD 0, PSA 53.74, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: BUHZXPVNPJWZBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FITC-labeled Blk/Lyntide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 6.62, HBA 5, HBD 3, PSA 95.59, QED 0.26
Compound (SMILES): O=C1C(Cc2ccccc2)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C(Cc2ccccc2)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BLAOWEJIYCDMGB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 162.57 nM (pChEMBL 6.789999961853027)
Descriptors: MW 664.67, ALogP 3.47, HBA 10, HBD 0, PSA 195.18, QED 0.18
Compound (SMILES): O=C(Nc1ccc2ncsc2c1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: SVMMLNGTIAAVHH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D by ELISA
Measurement: IC50 = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 390.41, ALogP 4.94, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)c(C)c1
InChIKey: NYIQJIWVIYZQIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 461.56, ALogP 4.44, HBA 4, HBD 2, PSA 91.5, QED 0.57
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C1
InChIKey: CEWPNYVVNKGXKD-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.47, ALogP 1.77, HBA 9, HBD 2, PSA 105.79, QED 0.61
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3coc(C(F)F)n3)ccc2F)C=C(CF)OC(N)=N1
InChIKey: SCMVSVKVGVGMJP-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 hrs by HTRF assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 398.32, ALogP 3.42, HBA 6, HBD 2, PSA 102.74, QED 0.75
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1ccccc1Cl
InChIKey: RYDBHKHKSCYBFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 394.92, ALogP 3.16, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1OC
InChIKey: XUYCKWMMFQCVBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human N-terminal His-tagged COX2 expressed in baculovirus infected Sf21 cells assessed as reduction in prostaglandin production by enzyme immunoassay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.39, ALogP 4.67, HBA 7, HBD 1, PSA 116.73, QED 0.36
Compound (SMILES): COC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](C)C(=O)N3C)c(OC2CCCC2)c1
InChIKey: QAXOLKUTJAQVHO-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK1 by Z-Lyte assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 479.58, ALogP 4.44, HBA 8, HBD 1, PSA 96.89, QED 0.61
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc3cc(OC)ccc3c2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: NPDJDVOYYRDYDC-IBDGMSGISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 726.89, ALogP 3.9, HBA 9, HBD 3, PSA 169.44, QED 0.29
Compound (SMILES): S=C([S-])N1CCN(C(=S)[S-])CCN(C(=S)[S-])CC1.[Na+].[Na+].[Na+]
InChIKey: CIAPVWCRNQKEAC-UHFFFAOYSA-K
Target: Beta-lactamase NDM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: E5KIY2
Assay: Non-competitive inhibition of NDM1 in Escherichia coli BL21 (DE3) using MEPM substrate incubated for 15 mins by UV spectroscopy based L-B plot
Measurement: Ki = 5630 nM (pChEMBL 5.25)
Descriptors: MW 357.64, ALogP 1.55, HBA 3, HBD 3, PSA 9.72, QED 0.45
Compound (SMILES): C[C@@H](C(=O)N1CCC(Oc2ccc(-c3cn(C)cn3)cc2C(N)=O)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: ODHHGNXLHJYSLD-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 516.52, ALogP 4.26, HBA 6, HBD 1, PSA 99.68, QED 0.51
Compound (SMILES): O=c1[nH]c2cc(F)ccc2n1C1CCN(Cc2ccccc2Cl)CC1
InChIKey: XARYHPBIYNOYSB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 359.83, ALogP 3.96, HBA 3, HBD 1, PSA 41.03, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: FCDISMAMXYJJIB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.45, ALogP 5.41, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: WIJZXSAJMHAVGX-XADRRFQNSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Assay: A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme activity converting alpha-ketoglutarate to 2-hydroxyglutaric acid is measured using a NADPH depletion assay. In the assay the remaining cofactor is measured at the end of the reaction with the addition of a catalytic excess of diaphorase and resazurin, to generate a fluorescent signal in proportion to the amount of NADPH remaining. IDH1-R132 homodimer enzyme is diluted to 0.125 μg/ml in 40 μl of Assay Buffer (150 mM NaCl, 20 mM Tris-Cl pH 7.5, 10 mM MgCl2, 0.05% BSA, 2 mM b-mercaptoethanol); 1 μl of test compound dilution in DMSO is added and the mixture is incubated for 60 minutes at room temperature. The reaction is started with the addition of 10 μl of Substrate Mix (20 μl NADPH, 5 mM alpha-ketoglutarate, in Assay Buffer) and the mixture is incubated for 90 minutes at room temperature. The reaction is terminated with the addition of 25 μl of Detection Buffer (36 μg/ml diaphorase, 30 mM resazurin, in 1× Assay Buffer), and is incubated for 1 minute before reading on a SpectraMax platereader at Ex544/Em590.Compounds are assayed for their activity against IDH1 R132C following the same assay as above with the following modifications: Assay Buffer is (50 mM potassium phosphate, pH 6.5; 40 mM sodium carbonate, 5 mM MgCl2, 10% glycerol, 2 mM b-mercaptoethanol, and 0.03% BSA). The concentration of NADPH and alpha-ketoglutarate in the Substrate Buffer is 20 μM and 1 mM, respectively.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 582.97, ALogP 4.32, HBA 6, HBD 1, PSA 119.29, QED 0.44
Compound (SMILES): CNC(=O)CCNc1cc(-c2ccc(C)o2)nc2cc(OCCCN3CCCC3)c(OC)cc12
InChIKey: BAJGTIKDJKXLMX-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 466.58, ALogP 4.22, HBA 7, HBD 2, PSA 88.86, QED 0.41
Compound (SMILES): CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCOCC4)cc3n2)o1
InChIKey: AXEYMLVZZMEKPO-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 508.66, ALogP 4.67, HBA 8, HBD 1, PSA 72.23, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(N)=O
InChIKey: GBWDHKBLRMDDCK-DKTXOJPGSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Boc-LRR-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 1323.6
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: SFAJGGFDBDWTMC-BAGYTPMASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 632.67, ALogP 2.63, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): CCCCCCCCCCC/C=C/C(=O)N1CCCCCCC1
InChIKey: IHILHWXYOHXCCT-OBGWFSINSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE assessed as inhibition constant for enzyme-substrate-inhibitor complex preincubated for 20 mins followed by acetylthiocholine iodide substrate addition and measured for 30 mins at 1 min intervals by Ellman's method
Measurement: Ki = 22990 nM (pChEMBL 4.639999866485596)
Descriptors: MW 321.55, ALogP 6.26, HBA 1, HBD 0, PSA 20.31, QED 0.32
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(OCC4CC4)c3)cc(C(C)C)c12
InChIKey: KATYKXXGQBFJLO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [32P]S1P from recombinant human S1PR1 expressed in CHOK1 cell membranes pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.94, ALogP 4.39, HBA 7, HBD 3, PSA 105.99, QED 0.37
Compound (SMILES): O=C(Nc1nc(CP(=O)(O)O)cs1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1
InChIKey: MIXVJWBARRQSLC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using FS3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 508.32, ALogP 4.11, HBA 6, HBD 3, PSA 129.06, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2CNc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MTTJJKKZLLZUPK-UOVRCBJPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as increase in calcium flux after 60 to 120 mins by fluo-4 dye based FLIPR assay
Measurement: EC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 884.09, ALogP 0.43, HBA 12, HBD 9, PSA 284.25, QED 0.12
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c1
InChIKey: SBODERJBBPEJRV-ASNOGBRRSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Boc-LRR-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1916.42
Compound (SMILES): COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1
InChIKey: RUOUETBOFZRKGX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.45, ALogP 5.22, HBA 4, HBD 2, PSA 63.35, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: PIOCFBNLYJMPKS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.Compound IC50 values were calculated using the counts of 500 nM of a reference standard treatment as one hundred percent inhibition, and counts of no compound but DMSO treatment as zero percent inhibition.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 494.59, ALogP 8.09, HBA 3, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): Cc1nc(NC2(c3ccc(C(F)(F)F)cc3)CC2)c2cnn(C)c2n1
InChIKey: XBYSLZZQMIGOEQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibitory Activity Assay (Lab A): In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. Rhesus PDE2A3 was amplified from rhesus macaque brain cDNA (Biochain Institute, Hayward, Calif.) using primers based on human PDE2A sequence (accession NM_002599.3) where the forward primer containing a Kozak consensus was 5′-gccaccatggggcaggcatgtggc-3′ and the reverse primer was 5′-tcactcagcatcaaggctgca-3′. Amplification with Easy-A High-Fidelity PCR cloning enzyme (Stratagene, La Jolla, Calif.) was 95° C. for 2 minutes followed by thirty three cycles of 95° C. for 40 seconds, 52° C. for 30 seconds, and 72° C. for 2 minutes 48 seconds. Final extension was 72° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.3-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol. A consensus sequence was developed from multiple clones and then deposited into GenBank (EU812167). AD293 cells (Stratagene, La Jolla, Calif.) with 70-80% confluency were transiently transfected with rhesus PDE2A3/pcDNA3.3-TOPO using Lipofectamine 2000 according to manufacturer specifications (Invitrogen, Carlsbad, Calif.). Cells were harvested 48 hours post-transfection and lysed by sonication (setting 3, 10×5 sec pulses) in a buffer containing 20 mM HEPES pH 7.4, 1 mM EDTA and Complete Protease Inhibitor Cocktail Tablets (Roche, Indianapolis, Ind.). Lysate was collected by centrifugation at 75,000×g for 20 minutes at 4° C. and supernatant utilized for evaluation of PDE2 activity.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 347.34, ALogP 3.79, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)CNC(CF)C2
InChIKey: OHMCEYCPFVOSNY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of full-length N-terminal GST-fused human PKC-alpha expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 427.48, ALogP 4.54, HBA 5, HBD 2, PSA 67.24, QED 0.44
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2-c2cccc(F)c2)C3)ccn1
InChIKey: YIXNGZTVLPLRHN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 423.45, ALogP 4.41, HBA 5, HBD 0, PSA 74.81, QED 0.49
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ncccc4Cl)C3)ccc2n1
InChIKey: AQSISDBCZFDDCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 366.85, ALogP 3.52, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CCCNC3)C2)c1
InChIKey: HBNZGEQYLPFQNN-DWFCJCDYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 553.72, ALogP 5.01, HBA 5, HBD 3, PSA 90.9, QED 0.36
Compound (SMILES): CC(C)C[C@@H](N[C@H]1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)O
InChIKey: KUUPATHXUAIQFZ-TVZXLZGTSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues) after 90 mins by mobility shift assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.64, ALogP 6.05, HBA 7, HBD 3, PSA 115.29, QED 0.25
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1Cc1c[nH]cn1
InChIKey: YSCNOWHLCXMNDZ-CABZTGNLSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.61, HBA 4, HBD 2, PSA 61.27, QED 0.9
Compound (SMILES): COCCOCCn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
InChIKey: VRIGYNRAPSGJJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 610.65, ALogP 4.01, HBA 12, HBD 3, PSA 166.13, QED 0.18
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3n2)CC1
InChIKey: XEBRAMSBPJUGET-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human full-length p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.56, ALogP -0.32, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): C#CCCCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: XNUCWDPJVQRZKC-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 555.64, ALogP 8.87, HBA 2, HBD 1, PSA 40.54, QED 0.17
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(O)c4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: IUQUWTOVRNIGDN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.52, ALogP 2.88, HBA 8, HBD 4, PSA 142.36, QED 0.23
Compound (SMILES): O=S(=O)(Oc1ccccc1Cl)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: CQDCBCLWITTXGG-AATRIKPKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 262.42 nM (pChEMBL 6.579999923706055)
Descriptors: MW 589.07, ALogP 6.49, HBA 7, HBD 3, PSA 113.29, QED 0.17
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1F)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccccc3F)[C@@H]1CC2
InChIKey: KTGRBNDUSNDAMR-BEFHDJFHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 861.07, ALogP 8.99, HBA 5, HBD 4, PSA 133.47, QED 0.09