lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(CC(=O)Nc1ccnnc1)C(=O)COc1ccc(CCO)cc1
InChIKey: MBQOFWJALPNPOA-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 372.43, ALogP 1.27, HBA 6, HBD 2, PSA 104.65, QED 0.69
Compound (SMILES): [O-][S+](Cc1cncs1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: WGAYLKKCGZOQDP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 349.43, ALogP 4.46, HBA 3, HBD 0, PSA 35.95, QED 0.64
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1CCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: ZLXDHMZRGGRDJS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK293 cells membranes incubated for 30 mins by microbeta scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 490.55, ALogP 5.04, HBA 3, HBD 2, PSA 72.2, QED 0.37
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1C[C@H]1CC(c2cccs2)=NO1
InChIKey: YPMBTZWFMDTVIO-SNVBAGLBSA-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-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 2.09, HBA 6, HBD 0, PSA 76.04, QED 0.85
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCC(c2ccccn2)C1
InChIKey: UKQWEPIUUUKMCE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.21, ALogP 3.72, HBA 3, HBD 1, PSA 53.43, QED 0.91
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCC4(CCCC4)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: SWGFAVICDXWFGW-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Fluorescence Polarization Assay: Expression and purification of the BRD4(I) recognition domain: colonies of newly transformed plasmid DNA from E. coli BL21(DE3)-condon plus-RIL cells were cultivated in 50 mL of Terrific Broth medium containing 50 μg/mL kanamycin and 34 μg/mL chloramphenicol at 37° C. overnight (starting culture). The starting culture was then diluted 100-fold in 1 L of fresh TB medium and the cells were grown at 37° C. to an optical density of about 0.8 at  and then the temperature was lowered to 16° C. When the system was equilibrated at 16° C., the optical density at  was approximately 1.2, and protein expression was induced with 0.2 mmol of isopropyl-β-D-thiogalactopyranoside (IPTG) overnight at 16° C. Bacteria were harvested by centrifugation (4000×g, 20 minutes, 4° C.) and stored as a pellet at −80° C. The cells expressing His 6-tagged protein was resuspend in lysis buffer [50 mmol 4-hydroxyethylpiperazineethanesulfonic acid (HEPES), 25° C., pH 7.5, 500 mmol NaCl, 10 mmol imidazole, 5% glycerol and freshly added 0.5 mmol of tris(2-carboxyethyl)phosphine hydrochloride (TCEP) and 1 mmol of phenylmethanesulfonyl fluoride (PMSF)] and lysed at 4° C. using JN 3000PLUS high pressure homogenizer (JNBIO-Guangzhou, China). The lysate was clarified by centrifugation (12,000×g for 1 hour at 4° C.) and applied to a nickel-nitriloacetate agarose column. The column was washed once with 50 mL of wash buffer containing 30 mmol of imidazole. The protein was eluted using imidazole in an elution buffer in a stepwise elution (100-250 mmol imidazole in 50 mmol HEPES, 25° C., pH 7.5, 500 mmol NaCl, 5% glycerol). All fractions were collected and monitored by SDS-polyacrylamide gel electrophoresis (Bio-Rad Criterion TM Precast Gels, 4-12% Bis-Tris, 1.0 mm, from Bio-Rad, CA). After 1 mmol of dithiothreitol (DTT) was added, the eluted proteins were treated with tobacco plaque virus (TEV) protease overnight at 4° C. to remove the His6 tag. The protein was concentrated and further purified by size exclusion chromatography on a Superdex 75 16/60 HiLoad gel filtration column. The samples were monitored by SDS-polyacrylamide gel electrophoresis and concentrated to 8-10 mg/mL with gel filtration buffer, 10 mmol Hepes pH 7.5, 500 mM NaCl, 1 mmol DTT, and used for protein binding assays and crystallization.
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 566.75, ALogP 6.15, HBA 6, HBD 0, PSA 74.57, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(-c4ccccc4)nn3)cc2)cn1
InChIKey: DHCIMAVXPHVRLC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 342.4, ALogP 4.06, HBA 5, HBD 0, PSA 52.83, QED 0.55
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CCCc2ccccc2)CC1
InChIKey: NGFSRVTVKPMWBP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 322.45, ALogP 3.67, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)C(c2cncs2)C2=C(CCCC2=O)N1
InChIKey: CMKNLJRLJHDGQO-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 434.35, ALogP 5.06, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): COc1ccc(CNc2ncnc3scc(-c4ccccc4)c23)cc1
InChIKey: DTOIPMBKEVISHR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to recombinant full length His-tagged human CDK8/CycC expressed in baculovirus expression system preincubated for 20 mins followed by tracer addition and measured after 2 hrs by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1cc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1
InChIKey: KFZUZLFDJWUPSJ-ILSPQUDCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 597.71, ALogP 1.86, HBA 8, HBD 4, PSA 172.03, QED 0.21
Compound (SMILES): CCCC(=O)Oc1ccc(C2Oc3cc(OC(=O)CCC)cc(O)c3C(=O)C2c2c(OC(=O)CCC)cc(O)c3c(=O)cc(-c4ccc(OC(=O)CCC)c(OC(=O)CCC)c4)oc23)cc1
InChIKey: ZWQBXMCOZWYXPE-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of Papaya papain using Z-FR-MCA as substrate by spectrofluorimetric method
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 906.93, ALogP 9.5, HBA 16, HBD 2, PSA 228.47, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)c(Cl)c3)CCC2=O)cc1
InChIKey: RCMFZCLVTRBJDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 398.27, ALogP 3.17, HBA 4, HBD 1, PSA 92.83, QED 0.86
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: QQJCDGMNUUWCBM-LHMXMEJMSA-N
Target: Leukocyte surface antigen CD47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08722
Assay: Binding affinity to CD47 in biotinylated human MEC1 cell membranes by biolayer interferometry
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1412.82
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccncc1C.N.N.N
InChIKey: JZMFFFDSTBEIPT-BCWYDYJVSA-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 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 781.77, ALogP 2.78, HBA 12, HBD 6, PSA 281.07, QED 0.03
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cncc(F)c2)C1=O
InChIKey: HJJBGZORBJLFRB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 383.47, ALogP 3.05, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): c1ccc2oc(-c3ccc(CN4CCNCC4)cc3)nc2c1
InChIKey: FGSZQZBWQWQPAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 293.37, ALogP 2.9, HBA 4, HBD 1, PSA 41.3, QED 0.81
Compound (SMILES): COCCNc1c(-c2c[nH]c(C)n2)nc2ccc(Br)cn12
InChIKey: JBVWLSBTHDMYOI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 7884 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.22, ALogP 2.85, HBA 5, HBD 2, PSA 67.24, QED 0.69
Compound (SMILES): COc1ccc(C(=O)c2ccccc2C(=O)O)c2ccccc12
InChIKey: GYZZNMSVRMWQGI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Non-competitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.32, ALogP 3.78, HBA 3, HBD 1, PSA 63.6, QED 0.75
Compound (SMILES): Clc1ccc(COC(c2cccs2)c2cc3ccccc3nc2Cl)cc1
InChIKey: ZOGXKBMPGKLMPO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-TK in human MCF7 cells overexpressing EGFR incubated for 18 to 24 hrs by kinase assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 400.33, ALogP 6.91, HBA 3, HBD 0, PSA 22.12, QED 0.34
Compound (SMILES): Cc1c(S(=O)(=O)NCCc2ccc(N3CCOCC3)cc2)[nH]c2ccccc12
InChIKey: GEXBRQGCNOOVQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.52, ALogP 2.83, HBA 4, HBD 2, PSA 74.43, QED 0.67
Compound (SMILES): CCc1ncncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: BPAROTGKULTHJV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.31, ALogP 3.67, HBA 4, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): O=c1c(-c2ccccc2F)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
InChIKey: SIUHBRWYHJOWBX-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 CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 514.65, ALogP 5.29, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: ZPFCVRSVVBBMQM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 509.62, ALogP 6.79, HBA 3, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): C=CCOC(=O)NCCCC(=O)NCCc1ccccc1
InChIKey: SVVQHERZJFXFDQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 290.36, ALogP 2.04, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1O[C@H]1CC[C@]2(CC1)COC(C)(C)C2
InChIKey: LOGGOZGGOROCRH-PAVFIEEWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.58, ALogP 4.58, HBA 7, HBD 1, PSA 90.41, QED 0.69
Compound (SMILES): O=C(c1nnc2ccc(F)cn12)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: DABLTGIEHVEBEC-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 392.36, ALogP 3.91, HBA 4, HBD 0, PSA 50.5, QED 0.62
Compound (SMILES): Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2O)c2cc(N)c(=O)[nH]c2c1
InChIKey: PCHQDIJCHWUSLF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 418.48, ALogP 1.57, HBA 7, HBD 4, PSA 151.31, QED 0.5
Compound (SMILES): Fc1ccc(Cn2nnc3c(Br)cccc32)cc1
InChIKey: OGCWGNCRJWEJJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 306.14, ALogP 3.38, HBA 3, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(OCCCO)c4)CC3)cc2oc1=O
InChIKey: QLFPNOYDCBXGNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 451.56, ALogP 4.46, HBA 6, HBD 1, PSA 72.14, QED 0.38
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nc4ccccc4[nH]3)ccc21
InChIKey: UMLRUQZDVOCKFS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as inhibition constant preincubated for 15 mins followed by substrate addition measured after 2 mins by microtitre plate reader analysis
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 400.51, ALogP 5.42, HBA 4, HBD 2, PSA 62.71, QED 0.39
Compound (SMILES): CNc1cc(-c2cccc(C)c2C)nc(N)n1
InChIKey: WCJDHMSUZXVPCK-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 228.3, ALogP 2.38, HBA 4, HBD 2, PSA 63.83, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: HHPUHWFCSGFBPE-IVLCIVNKSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of purified human proteinase 3 using MeOSuc-AAPV-MCA as substrate by fluorescence based assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1367.57
Compound (SMILES): CCCc1nn(C)c2c(NC(C)C)nc(-c3cc(OC)c(OC)c(OC)c3)nc12
InChIKey: LVVJOBVXAJDEQP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW 264.7 cells preincubated for 1 hr followed by LPS-stimulation and measured after 6 hrs by fluorescence based assay
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 399.5, ALogP 3.83, HBA 8, HBD 1, PSA 83.32, QED 0.62
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C)c3)c2cc1C1CCS(=O)(=O)CC1
InChIKey: XYGORRKDJNOQKE-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.58, ALogP 4.72, HBA 6, HBD 1, PSA 81.18, QED 0.62
Compound (SMILES): Fc1ccc(F)c(CN2CCN(c3nc4cncc(Cl)c4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: PDTAPEAGGAZHLT-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 430.89, ALogP 3.85, HBA 6, HBD 1, PSA 57.18, QED 0.66
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIKey: KQRLIWILHIFHRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.17, ALogP 4.08, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)C(C)C
InChIKey: NEBZHOWHQUXELJ-JFOWEYPISA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4485.94
Compound (SMILES): COc1ccc(C2(C(=O)NCCCn3cncc3C)CC2)cc1OC
InChIKey: ZUYXFJZTYPXYHE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 343.43, ALogP 2.45, HBA 5, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): c1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIKey: LWORIJIUJKUVBM-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.44, ALogP 4.21, HBA 6, HBD 1, PSA 77.21, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: DZPBPOYRGYMVLA-ICFFUIDDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2396.74
Compound (SMILES): COc1ccc(Cc2c(N)nc(-c3ccccn3)nc2N)c(F)c1
InChIKey: KXGAKOHPEZTSFF-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.35, ALogP 2.44, HBA 6, HBD 2, PSA 99.94, QED 0.76
Compound (SMILES): COCCOCCOc1ccc(/C=N/NC(N)=S)cc1
InChIKey: XVHXNXQJOSBAMQ-XNTDXEJSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 297.38, ALogP 0.9, HBA 5, HBD 2, PSA 78.1, QED 0.31
Compound (SMILES): O=C(O)c1ccccc1Nc1c(Cl)cc(-c2ccccc2)cc1Cl
InChIKey: DEHYHIDFFCEJLJ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation using 39nt-m6 A-ssDNA and 2OG incubated for 2 hrs by non-denaturing polyacrylamide electrophoresis method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 358.22, ALogP 6.1, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cc3noc4ccccc34)ccc2Br)C1
InChIKey: DBZGKTULFWRCIP-ZDUSSCGKSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.37, ALogP 3.8, HBA 5, HBD 1, PSA 92.51, QED 0.6
Compound (SMILES): O=C(Nc1ccc(OCc2nc3ccccc3s2)cc1)Nc1cccc(Cl)c1
InChIKey: YUJUWTKAAYMVNM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 409.9, ALogP 6.17, HBA 4, HBD 2, PSA 63.25, QED 0.41
Compound (SMILES): Cl.O=C(O)CNc1cccc(CN(Cc2cc3ccccc3o2)S(=O)(=O)c2cccnc2)n1
InChIKey: NEQCOVNZTNLVCD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 452.49, ALogP 3.11, HBA 7, HBD 2, PSA 125.63, QED 0.4
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XZNSYBLROZGVMX-YJXWTMGESA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1040.2
Compound (SMILES): CN(CCN)Cc1ccccc1
InChIKey: LIUGRXFEJOSPIA-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 164.25, ALogP 1.08, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(-c4ccn(CC(=O)O)c(=O)c4)cc23)c1
InChIKey: ICLGDOXNOFTBQH-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 428.49, ALogP 4.33, HBA 6, HBD 2, PSA 97.11, QED 0.47
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ncccn2)CC1
InChIKey: OUHWYWVRNFHIJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 429.55, ALogP 2, HBA 7, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): O=C1N2CC=C(c3cnoc3)C(C2)N1OS(=O)(=O)[O-].[Na+]
InChIKey: VZSABGDLMFHTMJ-UHFFFAOYSA-M
Target: Peptidoglycan D,D-transpeptidase MrdA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AD65
Assay: Inhibition of bocillin-FL binding to Escherichia coli K12 NusA-fused/His6-tagged PBP2 (57 to 615 residues) expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by bocillin-FL addition by RT-fluorescence anisotropy method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 287.25, ALogP -0.09, HBA 6, HBD 1, PSA 113.18, QED 0.77
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1
InChIKey: BICVGZIZTMOLHN-SSGKUCQKSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Inhibition of CypD (unknown origin) PPIase activity using N-Suc-AAPF-p-nitroanilide as substrate preincubated with enzyme for 10 mins followed by chymotrypsin addition and further incubation for 4 mins followed by substrate addition
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.63, ALogP 3.19, HBA 6, HBD 4, PSA 102.93, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5OC)c5ccccn5c4=O)C3)c2c1
InChIKey: BDUNEIZTJAOINC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 552.68, ALogP 5.29, HBA 7, HBD 1, PSA 80.97, QED 0.25
Compound (SMILES): Fc1cccc2c1C(C1CCN(c3ccccc3)CC1)n1cncc1-2
InChIKey: DURRNOMJUBJEMB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 333.41, ALogP 4.51, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): CC(=O)C[C@@H]1C=C2[C@@](C)(CC[C@@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)c2cc(O)c(O)c(C)c21
InChIKey: PIORCMUPEMLSME-QMAXJQALSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to recombinant human N-terminal His-tagged Nur77 LBD (367 to 598 residues) expressed in Escherichia coli BL21(DE3) incubated for 30 secs by fluorescence quenching assay
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 508.7, ALogP 7.16, HBA 4, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): N#CC1(c2ccc(O)c(NS(=O)(=O)c3cc(Br)ccc3O)c2)CCC1
InChIKey: DMCFTKWJTBOJFX-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.29, ALogP 3.61, HBA 5, HBD 3, PSA 110.42, QED 0.65
Compound (SMILES): C[C@H](CC(=O)N1CCCC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FGJFTYHEMMEBLY-KYNCMJSCSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 431.66, ALogP 4.63, HBA 3, HBD 2, PSA 60.77, QED 0.69
Compound (SMILES): NC1=CC(N)=C2C=CC(=O)N=C2C1=O
InChIKey: MNCJAIOYOIRYJW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 189.17, ALogP -0.84, HBA 4, HBD 2, PSA 98.54, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1OCC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(C)cc1
InChIKey: OWICWGWYCBDTEH-ZWKOTPCHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.44, ALogP 1.29, HBA 6, HBD 1, PSA 116, QED 0.77
Compound (SMILES): Cc1c(-c2c3c(N)n[nH]c(=O)c3nn2-c2ccccc2)oc2ccccc12
InChIKey: FSSYFSGWGZLEBJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA
Measurement: IC50 = 114.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 357.37, ALogP 3.41, HBA 6, HBD 2, PSA 102.73, QED 0.5
Compound (SMILES): COc1cccc(-c2csc(N3N=C(c4ccc(F)cc4)CC3c3ccccc3O)n2)c1
InChIKey: AJOKYPUUKHXYKB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 445.52, ALogP 6.02, HBA 6, HBD 1, PSA 57.95, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccccc2N2CCN(C)CC2)ncc1C(=O)Nc1c(C)cccc1Cl
InChIKey: HKUZSBUWXPOZTM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 597.12, ALogP 6.05, HBA 8, HBD 4, PSA 114.52, QED 0.17
Compound (SMILES): CCCCCCCc1cc(CCCCCC(=O)O)no1
InChIKey: QFOOFDFRTWQAJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at full length human FLAG-tagged GAL4-DBD fused PPARalpha LBD (168 to 468 residues) expressed in COS1 cells measured after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 281.4, ALogP 4.38, HBA 3, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N[C@H](C(=O)O)C(C)(C)C)c3ccccc23)cc1
InChIKey: YHPYKUDCFAWLRI-OAQYLSRUSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.54, ALogP 4.56, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): CNc1cc2c(C(=O)Nc3cnn(C)c3)cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2cn1
InChIKey: BKHIQTGXRCDNRL-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 457.32, ALogP 3.78, HBA 7, HBD 2, PSA 93.84, QED 0.48
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIKey: AOBMGRLGUPQHMF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 406.45, ALogP 3.82, HBA 7, HBD 3, PSA 122.64, QED 0.47
Compound (SMILES): Cc1ccc(Nc2c(F)cccc2Cl)c(CNc2nnn[nH]2)c1
InChIKey: MMAPSODFYGLEJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human platelets after 30 mins by mass spectrometry analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 332.77, ALogP 3.66, HBA 5, HBD 3, PSA 78.52, QED 0.66
Compound (SMILES): CCC(C)(C)Nc1nc(-c2ccncc2Cl)nc2cnccc12
InChIKey: OXIMJDPCKQGAMC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 327.82, ALogP 4.34, HBA 5, HBD 1, PSA 63.59, QED 0.77
Compound (SMILES): COc1cccc(C(=O)Nc2c(Cl)cccc2Cl)c1
InChIKey: HWHWKIBZNCDDSK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed inhibition of equine serum BChE using varying levels of butyrylcholine chloride as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 296.15, ALogP 4.25, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CC(=O)NCCN(C(=O)c1nn(C)c2c1COc1ccc(Cl)cc1-2)C(C)c1ccccc1
InChIKey: ITYKUKROJSDLOX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.94, ALogP 3.97, HBA 5, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc(Cl)ccc1O
InChIKey: DTYKSCYNZQVRKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 10370 nM (pChEMBL 4.980000019073486)
Descriptors: MW 314.77, ALogP 3.5, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): CC(C)(C)CNc1nccc(NCCCc2c[nH]cn2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PDBCSXJPJFHIMZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 40 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 288.4, ALogP 2.7, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): COc1cc(N2CCN(CCN(C)C)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: SSPYHBZSDDTSFN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in Baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 588.13, ALogP 4.61, HBA 9, HBD 2, PSA 120, QED 0.33
Compound (SMILES): COc1ccc2c(c1)OCc1c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)ncn1-2
InChIKey: CYAFWASBLFLKTQ-HEHGZKQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 454.46, ALogP 3.42, HBA 9, HBD 1, PSA 103.63, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NC4CC4)cc3)ncc2F)c1
InChIKey: UIIZVJNYFONGCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 524.65, ALogP 5.38, HBA 8, HBD 4, PSA 100.2, QED 0.15
Compound (SMILES): CCCCN(CCCC)CCCNC1=CC(=O)c2ncccc2C1=O
InChIKey: DYIMWUCLECRKCE-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 343.47, ALogP 3.23, HBA 5, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(Oc3nnnn3-c3ccccc3OC(F)(F)F)cc2)N1
InChIKey: DXVASMAZUVUUIZ-KGLIPLIRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by automated electrophysiological patch clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.38, ALogP 2.63, HBA 8, HBD 2, PSA 117.18, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4c(c3)CC(=O)N4)cc1)CC2
InChIKey: RYGBTSZICQZDOA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation after 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 414.51, ALogP 4.42, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Oc3ncnc4cc(OC)c5c(c34)OCCO5)cc2)ccn1
InChIKey: FALKRMALMYZZJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using Ulight-JAK-1(Tyr1023) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrometric method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 475.46, ALogP 4.25, HBA 9, HBD 2, PSA 125.95, QED 0.42
Compound (SMILES): Cc1cc(O)cc2c(/C=N/NC(=N)NCCc3ccc(Cl)c(Cl)c3)c[nH]c12
InChIKey: YNHKFRKBWWGVCP-KIBLKLHPSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation preincubated for 30 mins followed by forskolin-stimulation and measured after 30 mins by HTRF assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.3, ALogP 4.18, HBA 3, HBD 5, PSA 96.29, QED 0.25
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)Nc1ccccc1
InChIKey: WYAIOWMAXROAKX-FXVJXKIMSA-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 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 781.77, ALogP 3.47, HBA 11, HBD 7, PSA 280.21, QED 0.03
Compound (SMILES): CCCCCN(CCCCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(O)c2)cc1
InChIKey: RYIJKZMXBBDLBU-SFQUDFHCSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 443.61, ALogP 5.66, HBA 4, HBD 1, PSA 74.68, QED 0.25
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)OCO2
InChIKey: YSONYEIWWIFWEV-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 307.39, ALogP 3.95, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1ccc(-c2ccc(-c3cc(CNCC4CCNCC4)sc3-c3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1
InChIKey: GRRZEANMEXRFAJ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 574.79, ALogP 8.52, HBA 5, HBD 2, PSA 42.52, QED 0.18
Compound (SMILES): O=[N+]([O-])CC(c1ccc(F)cc1)c1c(-c2ccccc2)[nH]c2c(F)cccc12
InChIKey: HBLVFFQTZCTIRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.38, ALogP 5.52, HBA 2, HBD 1, PSA 58.93, QED 0.37
Compound (SMILES): COc1ccc(CC(=O)n2nc(OCCN3CCCC3)c3ccccc32)cc1
InChIKey: CMPZCYYEUVTKFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3.4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): Cc1cccc(-c2nnc3ccc(N4CCN(Cc5ccccc5)C(C(=O)O)C4)nn23)c1
InChIKey: WRUNNHWFMZJFPL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 180.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 428.5, ALogP 2.88, HBA 7, HBD 1, PSA 86.86, QED 0.52
Compound (SMILES): Clc1ccc(C2CN(c3ccccc3)N=C2c2ccco2)cc1
InChIKey: KATOJPZTWJQAEX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human N-terminal GST-tagged LSD1 isoform2 (158 to end residues) expressed in Escherichia coli using methylated peptide as substrate preincubated with substrate for 15 mins followed by enzyme addition and measured after 30 mins by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 322.8, ALogP 4.94, HBA 3, HBD 0, PSA 28.74, QED 0.68
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cc(C(F)(F)F)ccn5)cc4)c12)CCC3
InChIKey: OQLKITGDQKDPKR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.44, ALogP 4.09, HBA 6, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): CCC(Nc1ccc(Cl)cc1C)C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: PXDXAUOKFYVERK-ZMOGYAJESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 395.89, ALogP 4.85, HBA 4, HBD 3, PSA 73.72, QED 0.41