lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cn1c(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)nc2ccc(C(=O)O)cc21
InChIKey: CLNPVCGPOPKFIF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 578.5, ALogP 8.72, HBA 6, HBD 1, PSA 90.38, QED 0.19
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)CC[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: PVSRCYUGLXXTCX-URXFXBBRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 511.65, ALogP 1.96, HBA 5, HBD 3, PSA 114.61, QED 0.43
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1ccco1
InChIKey: QGBOZOKKHFLRJF-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 expressed in human HEK293 cells assessed as reduction in BzATP-stimulated TO-PRO-3 incorporation preincubated with compound and TO-PRO-3 for 15 mins prior to BzATP addition and measured after 1 hr by Fluo-3AM dye based flow cytometry
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 353.21, ALogP 3.4, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(C(=O)N4CCCCC4)cc3)sc2c1
InChIKey: BESDIJMOOGUNEC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.48, ALogP 4.18, HBA 5, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2C(=O)O)oc2ccccc12
InChIKey: OMMOTQDVOLFDRL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.31, ALogP 4.08, HBA 3, HBD 3, PSA 91.57, QED 0.68
Compound (SMILES): C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O
InChIKey: MITIRDUVDFDKHI-CFTAYRILSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1028.26
Compound (SMILES): COc1cc2cc(NC(=O)[C@@H]3CCC[C@H](NCc4ccccc4)C3)c(=O)oc2cc1OC
InChIKey: UGTGSTDFYWUXNH-MJGOQNOKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for every 30 sec for 5 mins by Ellman's method
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.51, ALogP 4.1, HBA 6, HBD 2, PSA 89.8, QED 0.54
Compound (SMILES): CCN(CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1)Cc1ccccc1
InChIKey: MGJGIGGEGAQZHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.65, ALogP 3.82, HBA 4, HBD 1, PSA 83.71, QED 0.43
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC
InChIKey: GBPZEGDRVCGMTG-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 467.57, ALogP 3.47, HBA 6, HBD 2, PSA 89.13, QED 0.62
Compound (SMILES): CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1ccco1
InChIKey: MDMBSLGQHRPNFO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 331.28, ALogP 2.3, HBA 7, HBD 2, PSA 129.41, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CCN(C(C)=O)CC4)cc(C)nn23)cc1OC
InChIKey: KJRSWBZCBZFLMV-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Fluorescence Based Assay: The fluorescence based assay to monitor the activity of human nSMase2 in the presence or absence of potential inhibitors has been described recently. Figuera-Losada, et al. Lysate of cells expressing recombinant nSMase2 is used to catalyze the hydrolysis of sphingomyelin (SM) to ceramide and phosphorylcholine. Phosphorylcholine undergoes dephosphorylation in a reaction catalyzed by alkaline phosphatase (4 U/mL) to produce choline which in turn is oxidized by choline oxidase (0.1 U/mL) to betaine and hydrogen peroxide (H2O2). Hydrogen peroxide is made to react with Amplex red (50 μM) in the presence of horseradish peroxidase (HRP, 1 U/mL) to generate the fluorescent molecule resorufin. Generation of fluorescence is monitored by measuring relative florescence units (RFU) with excitation at 530 nm and emission at 590 nm. Extent of fluorescence is directly proportional to the extent of SM hydrolysis. Substrate stock solution is prepared in 2% Triton X-100 and sonicated for 1 min. Reactions are carried out for 1 h at 37° C. in 100 mM Tris-HCl pH 7.4, 10 mM MgCl2, 0.2% Triton X-100. This assay has been optimized in 384-well format (50 μL total volume per well) under conditions where nSMase2-catalyzed hydrolysis of SM is linear with respect to nSMase2 concentration, time of incubation and SM concentration (FIGS. 3A-3C). The assay has high reliability (Z′=0.8-0.9). It is used for compound screening, IC50 determinations and mode of inhibition studies
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.49, ALogP 2.7, HBA 7, HBD 0, PSA 72.2, QED 0.66
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(=O)NCCC(=O)O)[C@H](c2ccccc2)C1
InChIKey: HHSIFRVTFVPXEK-UXHICEINSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)/Bid interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 355.48, ALogP 4.44, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccccc2c1=O
InChIKey: WKWWMNMLVOGNTK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.29, ALogP 2.89, HBA 3, HBD 1, PSA 59.3, QED 0.81
Compound (SMILES): CNCCc1c[nH]c2cccc(O)c12
InChIKey: MTJOWJUQGYWRHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-In T-REx 293 cells assessed as induction of Gq-mediated calcium flux incubated for 1 hr by Flou4-AM dye based FLIPR assay
Measurement: EC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 190.25, ALogP 1.64, HBA 2, HBD 3, PSA 48.05, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: OFIUEGPAPYOGDG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERbeta expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 452.55, ALogP 3.9, HBA 7, HBD 2, PSA 94.25, QED 0.64
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: DPYRBTRNWOLMCY-NFBKMPQASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 497.62, ALogP 1.57, HBA 5, HBD 3, PSA 114.61, QED 0.44
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc5c(c4)C=CS(=O)(=O)O5)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CMDJJRDLUGCOEH-QXAKKESOSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 503.49, ALogP 0.23, HBA 12, HBD 2, PSA 167.63, QED 0.44
Compound (SMILES): Cc1cc2c(-c3ccco3)cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: NDEORODKVUYMFQ-NHCUHLMSSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: BET mutant TR-FRET assay (BRD2 BD2)
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.58, ALogP 3.67, HBA 6, HBD 3, PSA 103.26, QED 0.53
Compound (SMILES): CO[C@H]1C[C@@H](C(=O)NCc2ccc3c(N)nccc3c2)N(C(=O)[C@@H](CC(C)C)NC2CCCCC2)C1
InChIKey: VIRPQKXERXVOHO-CAOCKLPOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.67, ALogP 3.39, HBA 6, HBD 3, PSA 109.58, QED 0.49
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)[n+]([O-])cn1-c1ccc2[nH]c(CC(C)C)nc2c1
InChIKey: RPLGIMQNNBLBPS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity at human LDHA assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 389.46, ALogP 3.75, HBA 4, HBD 2, PSA 89.65, QED 0.4
Compound (SMILES): CCN(CCCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: RBALHJMWHWPFDQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 313.51, ALogP 4.95, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3cncs3)cc2)n1)c1ccc(C(F)(F)F)cc1
InChIKey: OXRHDQVFZDVXND-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 551.6, ALogP 5.47, HBA 9, HBD 2, PSA 113.94, QED 0.16
Compound (SMILES): Cc1cc(Cl)c(N2CC(C)CN(CC(=O)NC3C4CC5CC3CC(C(N)=O)(C5)C4)S2(=O)=O)c(Cl)c1
InChIKey: PYBGYWMYPIUGHN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 543.52, ALogP 3.1, HBA 4, HBD 2, PSA 112.81, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc(C(F)(F)F)c1
InChIKey: XWSSWUGRNPRNER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 602.75, ALogP 6.89, HBA 6, HBD 0, PSA 56.75, QED 0.18
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/CN(C)C3)cc1
InChIKey: PVRJKFUTSFKLDZ-SNAWJCMRSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Binding affinity to CDK7 (unknown origin)
Measurement: Kd < 1 nM (pChEMBL 9)
Descriptors: MW 560.66, ALogP 6.03, HBA 7, HBD 3, PSA 108.48, QED 0.21
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1
InChIKey: PDNOJYMMZNQRJD-KDOFPFPSSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc4c(c3)CNC4=N)c2O)cc1
InChIKey: YJXLTNFWFWJAIE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated factor X (unknown origin) using CH3O-CO-D-CHG-Gly-Arg-pNA-AcOH as substrate by fluorescence based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 331.38, ALogP 3.33, HBA 5, HBD 4, PSA 93.92, QED 0.59
Compound (SMILES): CC1=C[C@@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@@H](C1)[C@H]23
InChIKey: MJJWBJFYYRAYKU-JGSKXVKLSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64578
Assay: Inhibition of SERCA1 in rat INS-1E cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
Measurement: IC50 = 18220 nM (pChEMBL 4.739999771118164)
Descriptors: MW 562.57, ALogP 7.1, HBA 8, HBD 5, PSA 132.75, QED 0.14
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc3[nH]ccc23)c1=O
InChIKey: PDCBJZVPIGAEBL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.41, ALogP 1.63, HBA 4, HBD 3, PSA 95.99, QED 0.64
Compound (SMILES): CCCCn1cc(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)c(C(=O)O)c1
InChIKey: MGDQHMRJRICPJN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor (unknown origin) expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 399.41, ALogP 2.71, HBA 8, HBD 3, PSA 143.37, QED 0.5
Compound (SMILES): Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@H]2C[C@H]2F)c1=O
InChIKey: SEGFWFQHVPYNMS-AZUAARDMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 anti-human IgM stimulation and measured after 18 hrs by FACS analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 535.55, ALogP 3.37, HBA 8, HBD 2, PSA 119.11, QED 0.4
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: UAUOCGVRWHXDPG-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 723.62, ALogP 4.62, HBA 8, HBD 2, PSA 142.61, QED 0.38
Compound (SMILES): C#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: FNXUQYGBCDUPKM-LBPRGKRZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 356.4, ALogP 1.74, HBA 3, HBD 3, PSA 91.22, QED 0.73
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@](c2ccccc2)(C2CCCCC2)CO1.[I-]
InChIKey: KCXQZQFPCCHITI-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): O=C(O)c1cccc(-n2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: GSZLJYACJIRCIN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 319.28, ALogP 1.74, HBA 6, HBD 1, PSA 102.15, QED 0.6
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Cl)cc1F
InChIKey: PDJOXUGDFGYVJS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 250.66, ALogP 3.13, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: DWHWHOPFYUJPCQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 542.69, ALogP 3.8, HBA 9, HBD 1, PSA 80.31, QED 0.52
Compound (SMILES): Clc1ccc2c3c1OCCN3CCNC2
InChIKey: MYTVVUAXKLOULI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2C receptor (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 224.69, ALogP 1.64, HBA 3, HBD 1, PSA 24.5, QED 0.73
Compound (SMILES): Cc1cccc2c3c(c(C(=O)O)nc12)CCC3
InChIKey: DFNACRBUFJSJII-UHFFFAOYSA-N
Target: Protein fosB/Transcription factor jun-D (PROTEIN COMPLEX), Homo sapiens
UniProt: P17535
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin)/His6-tagged JUND (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.73, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): C[C@@H]1c2cccc3c2N(CCNC3)[C@H]1C
InChIKey: FNXSPNNLGYRBKE-UWVGGRQHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.3, ALogP 2.1, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1
InChIKey: MVDAZBJCOWDKRR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 470.53, ALogP 4.21, HBA 7, HBD 3, PSA 114.05, QED 0.35
Compound (SMILES): COC(=O)C1=Cc2cc(Cl)ccc2OC(=O)C1
InChIKey: SQGJXKVCHUGBEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 76195 nM (pChEMBL 4.119999885559082)
Descriptors: MW 252.65, ALogP 2.21, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): CC(C)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: VFHBXTRXODMWII-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 539.68, ALogP 5.34, HBA 7, HBD 3, PSA 108.06, QED 0.28
Compound (SMILES): N=C(N)c1ccc(Nc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: TZRXNWCLKYWDNH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of recombinant human His-tagged PRMT3 expressed in Escherichia coli BL21 (DE3) using biotin-labeled SMD1 as substrate incubated for 10 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 368.44, ALogP 4.15, HBA 3, HBD 6, PSA 127.56, QED 0.23
Compound (SMILES): COC(=O)C1=Cc2cccc(OC)c2OC(=O)C1
InChIKey: JIWXNBFTWHDBPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.23, ALogP 1.56, HBA 5, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): CN(C)C1CCc2c(cccc2C2CCCC2)C1
InChIKey: RPGGMPUMKSQSHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 243.39, ALogP 3.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3)cc2-c2ccnc(-c3ccccc3)c2)n1
InChIKey: GQWBKVJRCLJHLC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant GST-tagged human ALK5 expressed in baculovirus infected Sf9 insect cells
Measurement: IC50 = 1689 nM (pChEMBL 5.769999980926514)
Descriptors: MW 461.59, ALogP 6.42, HBA 5, HBD 1, PSA 55.63, QED 0.3
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(-c2ccc(C(=O)NC3CCCCC3)s2)cc1
InChIKey: JUFIRGSNBFZAKY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 10730 nM (pChEMBL 4.96999979019165)
Descriptors: MW 410.58, ALogP 5.54, HBA 3, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): CN(CCCCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: ZIBJYGHZMITECJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 313.51, ALogP 4.95, HBA 2, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): CN[C@@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2[C@H]1F
InChIKey: IFKCUJGGILAAIM-KXTOZSSYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 302.16
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
InChIKey: BHSMUQNJVDRFKR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.34, ALogP 3.47, HBA 6, HBD 1, PSA 94.36, QED 0.58
Compound (SMILES): CCCCCN(CCCCC)CCC(=O)N(CCc1ccccc1)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: LAVYDIRHIGPPCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 780.8 nM (pChEMBL 6.110000133514404)
Descriptors: MW 515.76, ALogP 5.02, HBA 4, HBD 1, PSA 83.71, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: ZTHXXPRDWPPMMG-BDOBJAQCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.198 nM (pChEMBL 9.699999809265137)
Descriptors: MW 611.74, ALogP 3.33, HBA 8, HBD 4, PSA 144.45, QED 0.25
Compound (SMILES): Cc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: HONYBLSJNSYWKQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (1) (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.43, ALogP 1.45, HBA 6, HBD 1, PSA 53.4, QED 0.92
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(Oc3cccc(F)c3)cc2)N1
InChIKey: VGTWBNBPRJXHJP-CVEARBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.33, ALogP 2.9, HBA 3, HBD 2, PSA 64.35, QED 0.91
Compound (SMILES): COC(=O)C1=Cc2cc(C(C)(C)C)ccc2OC(=O)C1
InChIKey: ABXVMQNUFZZDQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 85680 nM (pChEMBL 4.070000171661377)
Descriptors: MW 274.32, ALogP 2.85, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): O=C1Nc2c(O)cc(Cl)cc2C(C#CC2(O)CC2)(C(F)(F)F)O1
InChIKey: WILFXLMJFSKQRP-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to recombinant human C-terminal 4His-tagged CYP46A1 delta(2 to 50) mutant expressed in Escherichia coli in presence of substrate by UV-spectrophotometric method
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 347.68, ALogP 2.89, HBA 4, HBD 3, PSA 78.79, QED 0.5
Compound (SMILES): CN(C)CCCCCSC1=Nc2ccccc2C(CC(=O)NCc2ccc(F)cc2)N1c1ccc(-c2ccc(F)cc2)cc1
InChIKey: MGJWWKFNLMFMAB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human Cav3.2 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 612.79, ALogP 8.35, HBA 5, HBD 1, PSA 47.94, QED 0.16
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3nsc4ccccc34)CC2)nc2ccccn12
InChIKey: XVXFSBQMSJKQKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.59, ALogP 3.49, HBA 8, HBD 0, PSA 58.67, QED 0.4
Compound (SMILES): C[C@H](O)CN1CCN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: PHGOEMMHIGVMIN-PLKGVSPESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 422.54, ALogP 2.8, HBA 4, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(OCc3ccccc3)c(Br)c1)C1=C(CCCC1=O)N2
InChIKey: UNYVNPMWKFYNBK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuchE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.39, ALogP 5.73, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: ZRARNIBNWMWCAQ-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 617.5, ALogP 4.08, HBA 7, HBD 3, PSA 128.7, QED 0.41
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)Nc1cccnc1
InChIKey: MBMCALZYKZTLAH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 246.7, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C1NC(=O)C(CCCCCCC(F)CF)(Cc2ccccc2)C(=O)N1
InChIKey: WQCYWYOJQMZTMB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human active MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.41, ALogP 3.23, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KGOHBXPHETUBJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: ThermoFluor Assay: For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human RORγt, transcript variant 2, NCBI Accession: NM_001001523.1 (SEQ ID NO:1). Nucleotides 850-1635 (SEQ ID NO:2) coding for the wild type human RORγt ligand binding domain (RORγt LBD) were cloned into the pHIS1 vector, a modified pET E. coli expression vector (Accelagen, San Diego), containing an in-frame N-terminal His-tag and a TurboTEV protease cleavage site (ENLYFQG, SEQ ID NO:3) upstream of the cloned insert sequence. The amino acid sequence for the RORγt construct used in the Thermofluor assay is shown as SEQ ID NO:4. ThermoFluor experiments were carried out using instruments owned by Janssen Research and Discovery, L.L.C. through its acquisition of 3-Dimensional Pharmaceuticals, Inc. 1,8-ANS (Invitrogen) was used as a fluorescent dye. Protein and compound solutions are dispensed into black 384-well polypropylene PCR microplates (Abgene) and overlayed with silicone oil (1 μL, Fluka, type DC 200) to prevent evaporation. Bar-coded assay plates are robotically loaded onto a thermostatically controlled PCR-type thermal block and then heated at a typical ramp-rate of 1° C./min for all experiments. Fluorescence was measured by continuous illumination with UV light (Hamamatsu LC6) supplied via fiber optic and filtered through a band-pass filter (380-400 nm; >6 OD cutoff). Fluorescence emission of the entire 384-well plate was detected by measuring light intensity using a CCD camera (Sensys, Roper Scientific) filtered to detect 500±25 nm, resulting in simultaneous and independent readings of all 384 wells. Images were collected at each temperature, and the sum of the pixel intensity in a given area of the assay plate was recorded versus temperature.
Measurement: Kd = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 568.77, ALogP 6.44, HBA 8, HBD 2, PSA 118.21, QED 0.26
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CC(=O)N2Cc2cccc(F)c2)cc1
InChIKey: MGMLJYWVHRDNKT-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.52, ALogP 5.33, HBA 4, HBD 0, PSA 48, QED 0.47
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(C3CC4CCC3CC4)c12
InChIKey: OSPGWPLTUVOFKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 257.34, ALogP 2.85, HBA 2, HBD 2, PSA 61.54, QED 0.82
Compound (SMILES): CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: OEGLVUQKHJHUEU-HEHNFIMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 428.37, ALogP 4.42, HBA 5, HBD 1, PSA 77.45, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ncc(C#N)c(-c3cnn(C)c3)n2)CCN1C(=O)C1CC1
InChIKey: HVLNEBORDHWAQK-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta in human whole blood assessed as inhibition of anti-IgE-stimulated CysLt release in basophils preincubated for 30 mins followed by anti-IgE stimulation and measured after 20 mins
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 351.41, ALogP 1.2, HBA 7, HBD 0, PSA 90.94, QED 0.83
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C[C@H]1OCCN[C@@H]1C
InChIKey: QANIPMSZUGTHAV-IHDNSLFNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 in human RKO cells transfected with p53 luciferase reporter vector assessed as increase in p53-dependent luciferase activity measured after 18 hrs by BrightGlo luciferase assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.03, ALogP 4.35, HBA 6, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccn5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DUJDZCYRSRBQGD-RXJSGBQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 6.52 nM (pChEMBL 8.1899995803833)
Descriptors: MW 571.72, ALogP 6.21, HBA 6, HBD 1, PSA 67.71, QED 0.25
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@H]1C[C@@H]1C#N
InChIKey: AJIADPABISZKBM-OXCAWISSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQUID and ATP by mobility shift assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 396.43, ALogP 1.19, HBA 8, HBD 2, PSA 111.76, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3cccc(C(=O)O)c3)cc2)cc1
InChIKey: QOAASOZVZZMUPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 367.43, ALogP 3.29, HBA 3, HBD 2, PSA 97.46, QED 0.72
Compound (SMILES): CCCCC(=O)N[C@@H]1C[C@H]1[C@]12COC[C@H]1CSC(N)=N2
InChIKey: OSYFHIQBMUKDPZ-OXIWPEFWSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.42, ALogP 1.13, HBA 5, HBD 2, PSA 76.71, QED 0.8
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4cccc(C#N)c4)c(C)c3c2)CC1
InChIKey: KNUHKKIGMSRRAB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by gardiquimod stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.52, ALogP 4.41, HBA 3, HBD 2, PSA 54.85, QED 0.7
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)CO1.[I-]
InChIKey: LEEPHERKICQCQR-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 326.46, ALogP 3.31, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): C#CCN(C)Cc1cc2ccc(OC)cc2oc1=O
InChIKey: OSEZWXSRNKXOPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat MAO A using kynuramine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 257.29, ALogP 1.87, HBA 4, HBD 0, PSA 42.68, QED 0.62
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cn5)c(=O)c4c3)cc12
InChIKey: RDUBBDFCMXNFDY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1b by Taqman probe based RT-PCR analysis
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 643.67, ALogP 5.26, HBA 8, HBD 1, PSA 127.4, QED 0.25
Compound (SMILES): Clc1ccc(Nc2nc(Cl)nc(OCc3cn(Cc4ccccc4)nn3)n2)cc1
InChIKey: JUFSWGMQBPMPNJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 428.28, ALogP 4.14, HBA 8, HBD 1, PSA 90.64, QED 0.47
Compound (SMILES): Cl.c1nc(OC2CCCCC2)c2cc[nH]c2n1
InChIKey: JMPWIDRHASCERA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 2.67, HBA 3, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1ccc(Cn2cnc3sc(-c4ccnc5[nH]ccc45)cc3c2=O)cc1OC
InChIKey: ROHCLNJJGADSEF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.48, ALogP 4.07, HBA 7, HBD 1, PSA 82.03, QED 0.47
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3cc(N)ncc3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: WHQZHCHGJFSFSY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 1499 nM (pChEMBL 5.820000171661377)
Descriptors: MW 472.43, ALogP 4.73, HBA 7, HBD 2, PSA 111.19, QED 0.39
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: GFMBZKSOOBYSIH-VPUSJEBWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 546.71, ALogP 6.11, HBA 7, HBD 1, PSA 97.56, QED 0.26
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)=O)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: OCAPISKJZHIUCN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 2524 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.56, ALogP 4.42, HBA 6, HBD 0, PSA 64.13, QED 0.54
Compound (SMILES): O=c1c2cc(-c3ccnc4[nH]ccc34)sc2ncn1Cc1cccc(C(F)(F)F)c1
InChIKey: IIRWSDZCKFCCRO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.42, ALogP 5.07, HBA 5, HBD 1, PSA 63.57, QED 0.44
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)c(C(F)F)c1F)C(F)(F)F
InChIKey: LXWNDSGZRMHICH-STQMWFEESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 644.66, ALogP 4.63, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): c1cc(Oc2cn(C3CC3)nc2C2CCOCC2)cc(Nc2cnn(C3CCOCC3)c2)n1
InChIKey: AWVXIUBGYVFKRX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in mouse NIH/3T3 cells by cell-based luciferase assay
Measurement: IC50 = 128.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 450.54, ALogP 4.59, HBA 9, HBD 1, PSA 88.25, QED 0.56
Compound (SMILES): Cc1cc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCN(C)CC3)c2)on1
InChIKey: FNKRKFBRFHMPBO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1106 residues) expressed in baculovirus expression system using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 577.66, ALogP 6.3, HBA 8, HBD 2, PSA 99.42, QED 0.23
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: PRJLJTMHMXWVRQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 468.58, ALogP 3.98, HBA 7, HBD 0, PSA 77.96, QED 0.54
Compound (SMILES): CCNC(=O)c1cc(C(=O)NC)c2c(c1)[C@H](c1ccccc1)[C@@H](C)O2
InChIKey: HHGCONHHUWTGRA-PXAZEXFGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.41, ALogP 2.71, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): c1ccc(-n2cc(-c3ccncc3)c3ccncc32)cc1
InChIKey: OJNWEVWJYCSDGV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His/GST-tagged GSK3beta (2 to 433 residues) expressed in baculovirus infected Sf9 cells using Ulight-glycogen synthase peptide as substrate incubated for 30 mins by TR-FRET LANCE method
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CCCN(C)c1cc(-c2ccncc2)c(-c2ccccc2)nn1
InChIKey: QAUNWGSLEITSMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.4, ALogP 4.05, HBA 4, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC
InChIKey: BZSNUGWDIOXXKE-DKUWSORSSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 481.59, ALogP 3.77, HBA 6, HBD 2, PSA 89.13, QED 0.6
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4cccs4)c3)cc1CC2
InChIKey: ZTHHPUKKLZGEGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK in human whole blood assessed as reduction in LPS-induced TNFalpha production preincubated for 2.5 hrs followed by LPS stimulation by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 598.7, ALogP 5.27, HBA 7, HBD 3, PSA 99.77, QED 0.26
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2ccccc2)C1
InChIKey: PPPBWPZMOZTBJL-RPWUZVMVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)/Bid interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 403.52, ALogP 6.19, HBA 2, HBD 2, PSA 66.4, QED 0.54