lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(F)(F)F)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC(CCO)CC4)c3Cl)c2n1
InChIKey: UDICNFPJZQQWKF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 577.45, ALogP 6.23, HBA 5, HBD 1, PSA 79.73, QED 0.36
Compound (SMILES): CS(=O)(=O)C[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: PYZPDUSQAFMYLL-SECBINFHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.3, ALogP 0.9, HBA 5, HBD 2, PSA 98.49, QED 0.84
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2CC[C@@H](C(=O)O)C2)cc1
InChIKey: PCXMPDYZYREYPV-QHVUFZJVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.62, ALogP 5.38, HBA 7, HBD 1, PSA 86.69, QED 0.31
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1ccc(C)cc1NC(=O)N2
InChIKey: ABXLNTJIYQRHEA-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 444.54, ALogP 4.97, HBA 6, HBD 3, PSA 91.41, QED 0.53
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)NS(=O)(=O)N(C)C)cc3)c(=O)[nH]c12
InChIKey: LATAAOVJXDTATP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 461.48, ALogP 1.5, HBA 6, HBD 4, PSA 140.47, QED 0.44
Compound (SMILES): Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cccnc2)cc1NCc1cccc(-c2ccccc2)c1C
InChIKey: HGYFXHJRYZMGQL-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 511.62, ALogP 5.09, HBA 6, HBD 4, PSA 103.71, QED 0.21
Compound (SMILES): CN(c1ncc(-c2ccc(-c3ncco3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIKey: DAFHXYJYWZLBLR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 408.51, ALogP 3.64, HBA 8, HBD 2, PSA 100.2, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1
InChIKey: HLUNIVBCMULTSG-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 458.58, ALogP 6, HBA 4, HBD 2, PSA 67.43, QED 0.34
Compound (SMILES): O=S(=O)(Oc1cncc(Br)c1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: FZIQZJDOFCLOHY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.37, ALogP 4.11, HBA 7, HBD 2, PSA 105.95, QED 0.49
Compound (SMILES): CCOc1cccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)c1
InChIKey: YLMVVWJWKDSLGJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 424.5, ALogP 4.41, HBA 5, HBD 4, PSA 116.34, QED 0.21
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3ccc(F)cc3c2=O)c(C)c1
InChIKey: FVQNXYAXDJPHPI-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.39, ALogP 2.42, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOCc2ccc(Cl)cc2)cc1O
InChIKey: BPEGGVWMZVSXMO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 374.78, ALogP 1.82, HBA 5, HBD 3, PSA 108.75, QED 0.53
Compound (SMILES): CC(C)c1ccc(NC(=O)OC2CCN(C3Cc4ccccc4C3)CC2)cc1
InChIKey: CDBAAXNYHDKTFF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.52, ALogP 4.99, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: OYWRICWJRUUAOI-AGVBWZICSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1176.43
Compound (SMILES): NC(=O)NC(c1ccc(O)cc1)c1cc2c(cc1O)OCO2
InChIKey: YMLDXKJGTOSLII-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 302.29, ALogP 1.58, HBA 5, HBD 4, PSA 114.04, QED 0.69
Compound (SMILES): Cc1ccc(F)c2c3c([nH]c12)CCN(C(=O)c1cc(C(F)(F)F)[nH]n1)C3
InChIKey: JFPPFEYKNSPSTH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 366.32, ALogP 3.56, HBA 2, HBD 2, PSA 64.78, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: RBGCYLSAFPZIHP-BMXXHXMESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1035.12
Compound (SMILES): O=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1cc2ccccc2n1CCCl
InChIKey: CYNONGCWXGZQDC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 543.11, ALogP 6.22, HBA 5, HBD 2, PSA 58.53, QED 0.26
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(-c3cccc4ccccc34)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AETQUGIIFBPWMW-YJLRWSCOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as effect on cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1150.36
Compound (SMILES): CC(C)(C)c1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1
InChIKey: YEHBQHGYKVRZGN-UHFFFAOYSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of human Cobalamin-dependent methionine synthase isolated from HL-60 cells using methyltetrahydrofolate as substrate incubated for 10 mins and measured by spectrophotometer based microplate reader assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 401.94, ALogP 3.46, HBA 5, HBD 2, PSA 98.13, QED 0.76
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)ncc1[N+](=O)[O-]
InChIKey: UVPBFWMHQUSPOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 6.19 nM (pChEMBL 8.210000038146973)
Descriptors: MW 527.56, ALogP 3.18, HBA 12, HBD 2, PSA 152.06, QED 0.24
Compound (SMILES): CCCCN(CCCC)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: ASLZFWPWGCTKQN-PMERELPUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for 5 mins by Ellman's method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 473.71, ALogP 6.46, HBA 2, HBD 1, PSA 39.34, QED 0.33
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)c(O)c2)c(F)c1
InChIKey: VRGBKAOBHQLMKI-QFYYESIMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 411.79, ALogP 2.74, HBA 4, HBD 4, PSA 99.69, QED 0.62
Compound (SMILES): N#Cc1cn(Cc2ccc(Cl)cc2)c2ccc(-c3noc(=O)[nH]3)cc12
InChIKey: SERGAORCSOJYKX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 350.76, ALogP 3.56, HBA 5, HBD 1, PSA 87.61, QED 0.61
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2ccc(-c3cccnc3)cc2)C(C)C)cc1
InChIKey: NKUZKQCFBRZXTK-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta 5
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 402.54, ALogP 5.52, HBA 3, HBD 0, PSA 42.43, QED 0.47
Compound (SMILES): CN(C)Cc1cnn(-c2ccnc3[nH]c(-c4cn(C)c5ccc(S(C)(=O)=O)cc45)nc23)c1
InChIKey: ZLWBCTCIYQEZKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 449.54, ALogP 2.77, HBA 8, HBD 1, PSA 101.7, QED 0.44
Compound (SMILES): Cc1cc2cc(NC(=O)c3cnccn3)ccc2[nH]1
InChIKey: YRLZQMHAXOWOOE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.28, ALogP 2.52, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): Fc1ccccc1CCN1CCn2c(nc3ccccc32)C1
InChIKey: GKHPZMZRZLDNGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 295.36, ALogP 3.23, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@H](C)c3n[nH]c(=S)o3)cc2OC(C)C)c(Cl)c1Cl
InChIKey: TYUGIMHBLIPLKX-SNVBAGLBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 498.39, ALogP 5.21, HBA 6, HBD 4, PSA 125.04, QED 0.33
Compound (SMILES): CN1C(=O)[C@@H](O)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: KAKUQEOIEAWDFB-VMIIQTFKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: General RORgamma SPA binding assay : The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA). The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM, for 10 min at rt in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% glycerol (Sigma Cat#G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce [3H] 25-hydroxycholesterol specific binding by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 640.55, ALogP 3.92, HBA 5, HBD 1, PSA 94.99, QED 0.4
Compound (SMILES): O=C(COc1ccc(Oc2ccccc2)cc1)Cn1ncc2cc(C(=O)O)ccc21
InChIKey: UEHUVZKPICDCFC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 45 mins by reverse-phase HPLC-based fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 402.41, ALogP 4.17, HBA 6, HBD 1, PSA 90.65, QED 0.48
Compound (SMILES): Cc1ccoc1-c1cnc(N[C@@H]2CCN(C)C[C@H]2C(=O)NC2CCCCC2)c2[nH]c(=O)c(C)cc12
InChIKey: YARCEMFPPSAKMG-FGZHOGPDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.61, ALogP 3.98, HBA 6, HBD 3, PSA 103.26, QED 0.51
Compound (SMILES): CCCCOc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: NDYGPFJMJJINIY-JXFKEZNVSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 341.45, ALogP 3.82, HBA 3, HBD 2, PSA 58.56, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: HKWOTUFTAWRKJZ-PLWVPSQCSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 2991.59
Compound (SMILES): CC(=O)Nc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1
InChIKey: GBEWKQDDZMWACY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 391.27, ALogP 3.58, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): COc1cccc(C(=O)N2CCN(CC(=O)N3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)CC2)c1
InChIKey: QCBOCGZUHOJHHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 521.64, ALogP 2.85, HBA 5, HBD 1, PSA 72.12, QED 0.49
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2O)ccc1O
InChIKey: UJFGQFJVAPMCHZ-XYOKQWHBSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha (1 to 336 residues) expressed in Escherichia coli BL21 (DE3) using RRADDSDDDD as substrate incubated for 10 mins in presence of [gamma-33P]-ATP by scintillation counting assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 310.31, ALogP 2.65, HBA 5, HBD 3, PSA 102.58, QED 0.46
Compound (SMILES): CCOc1ccccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIKey: XGOCGWIKFJGMTM-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 374.44, ALogP 4.17, HBA 5, HBD 3, PSA 83.06, QED 0.45
Compound (SMILES): CS[C@@H](Cn1nnc2cc(C#Cc3ccc(-n4ccnc4CO)cc3)ccc21)N(O)C=O
InChIKey: BLRFUTZJCGCZOH-QFIPXVFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 448.51, ALogP 2.05, HBA 9, HBD 2, PSA 109.3, QED 0.15
Compound (SMILES): Cc1ncccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: GDYMJTAORXXJRQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(C(=O)O)cc4)cc23)c1F
InChIKey: ZCTBZCQFRUKGOT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 500.48, ALogP 3.98, HBA 6, HBD 3, PSA 142.11, QED 0.31
Compound (SMILES): Cc1cc(-c2nn[nH]n2)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: HAUPESFXXGVGPB-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.38, ALogP 2.89, HBA 7, HBD 1, PSA 92.71, QED 0.7
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OCc4cccc(C(N)=O)c4)cc2)CCC3)cc2sccc21
InChIKey: QVZPZZNSRAPPSI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.68, ALogP 6.12, HBA 6, HBD 2, PSA 89.59, QED 0.24
Compound (SMILES): Nc1c2ccncc2cc2cnc(NCCCN3CCCC3)nc12
InChIKey: KNHCALVTKHLNBA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat DYRK1A kinase domain (1 to 499 residues) expressed in bacteria using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 322.42, ALogP 2.66, HBA 6, HBD 2, PSA 79.96, QED 0.43
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1C1CCN(C2COC2)CC1
InChIKey: WORIXDKKDQDLGS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 488.56, ALogP 4.81, HBA 6, HBD 1, PSA 83.28, QED 0.45
Compound (SMILES): Clc1cccc2nn3cc(Br)cnc3c12
InChIKey: PEVOVPKREREVSU-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 BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.53, ALogP 3.3, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): Cc1nnc(C23CC(Nc4nc5n(n4)CCCN5c4ccc(OC(F)(F)F)cc4)(C2)C3)o1
InChIKey: LLJQTHQRFPKQEX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 447.42, ALogP 3.7, HBA 9, HBD 1, PSA 94.13, QED 0.63
Compound (SMILES): COc1ncc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc1C
InChIKey: DJOALNFLMPTOIK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.44, ALogP 4.35, HBA 7, HBD 1, PSA 95.7, QED 0.48
Compound (SMILES): Cc1c[nH]c2nccc(-c3cnn4ncccc34)c12
InChIKey: MBEIKTZUWOZUCQ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 249.28, ALogP 2.58, HBA 4, HBD 1, PSA 58.87, QED 0.56
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)CNC1=O
InChIKey: MFWNOZKIKREYBG-WXWWPAJNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells using Ac-KGLGK(Ac)-MCA as substrate incubated for 30 mins in presence of 0.1 mM DTT by fluorescence plate reader assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 498.63, ALogP 0.41, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): Cc1ccc2c(nc(CN3CCN(C(=O)n4cncn4)CC3)c3cccn32)c1C
InChIKey: PXTGAVVMPBXOMK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using 2-arachidonoyl-[3H]-glycerol as substrate by scintillation counting method
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 389.46, ALogP 2.48, HBA 7, HBD 0, PSA 71.56, QED 0.53
Compound (SMILES): CCNC(=O)Nc1ccc2c(cnn2CC(=O)COc2ccc(Oc3ccccc3)cc2)c1
InChIKey: MNPKGRWRYUMUSG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 45 mins by reverse-phase HPLC-based fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.49, ALogP 4.62, HBA 6, HBD 2, PSA 94.48, QED 0.39
Compound (SMILES): COc1ccc(OC2CCN(c3nc4cnc(C)cc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: ZFJTUEPSHQFFPK-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 423.49, ALogP 4.1, HBA 7, HBD 1, PSA 72.4, QED 0.64
Compound (SMILES): O=c1c2cc(-c3cncnc3)ccc2ncn1Cc1ccccc1
InChIKey: OYNPIMDIHUWMOE-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 by transcreener assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.35, ALogP 2.9, HBA 5, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): Cc1nn(C)cc1-c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: KSAUNOLTTIRZDD-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 455.49, ALogP 4.52, HBA 6, HBD 3, PSA 83.45, QED 0.42
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: YLNYIDXMTFIXJL-WGSLGHPRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 653.73, ALogP 7.25, HBA 10, HBD 2, PSA 102.36, QED 0.1
Compound (SMILES): O=C(CI)NCCCN(O)C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: CCHCDQCRSRIDGM-HWKANZROSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition constant at 10 nM using SNAPtide flp6 as substrate measured after 30 mins by FRET assay
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 457.1, ALogP 3.17, HBA 3, HBD 2, PSA 69.64, QED 0.17
Compound (SMILES): CNC(=O)CN(Cc1cccc2c1OCCCO2)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIKey: PERFIICOIOCDTK-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 440.5, ALogP 1.8, HBA 5, HBD 2, PSA 103.97, QED 0.71
Compound (SMILES): O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CCN1CCOCC1
InChIKey: IAGFGMNTHAVBKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 349.39, ALogP 1.18, HBA 7, HBD 1, PSA 67.56, QED 0.72
Compound (SMILES): NC[C@H]1O[C@@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCC(=O)NCc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)C(N)=O)[C@H](O)[C@@H]1O
InChIKey: XXRKRPJUCVNNCH-AMFJOBICSA-N
Target: UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3H5
Assay: Inhibition of human DPAGT1 expressed in HEK293 (Expi293) cells incubated for 2 hrs using UDP-GlcN-Cg-FITC and alpha-dihydroundecap-renyl phosphate by reversed-phase HPLC analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 881.86, ALogP -1.57, HBA 17, HBD 9, PSA 295.41, QED 0.07
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(Cc2ccccc2)=N\O)c2nonc12
InChIKey: WKCIETJHSULMFT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 313.27, ALogP 2.57, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): CCS(=O)(=O)Nc1cc(OC)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)c1
InChIKey: QKIQUHJMKMTYPI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 466.61, ALogP 3.9, HBA 6, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccc2ocnc2c1
InChIKey: BEDGSTJJLFBODS-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to human PDL1 assessed as reduction in PDL1/human PD1protein-protein interaction by HTRF binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 597.07, ALogP 6.83, HBA 8, HBD 2, PSA 130.5, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC3(COC3)C2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: FQZLYYSRDPJOHB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) at 25 degree C by ITC analysis
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 473.55, ALogP 2.51, HBA 6, HBD 2, PSA 117.8, QED 0.64
Compound (SMILES): CN1CCc2c(sc3ncnc(Nc4ccc(N(C)C)c(NC(=O)c5ccco5)c4)c23)C1
InChIKey: KDGGIFWCWAAEOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin) using biotinylated CTnI as substrate by HTRF analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 448.55, ALogP 4.33, HBA 8, HBD 2, PSA 86.53, QED 0.47
Compound (SMILES): O=C(O)CC1(C(=O)NCc2cc3ccccc3[nH]2)Cc2ccccc2C1
InChIKey: AECGFUKMUDMMPY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 348.4, ALogP 3.04, HBA 2, HBD 3, PSA 82.19, QED 0.66
Compound (SMILES): O=C(O)CC1(C(=O)NCc2nc3ccccc3[nH]2)Cc2ccccc2C1
InChIKey: SZBQJOXSBDESJR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 349.39, ALogP 2.44, HBA 3, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCCC)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: SORCBKREEKTZJV-MMHKTWFYSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 565.69, ALogP 5.91, HBA 8, HBD 3, PSA 154.61, QED 0.05
Compound (SMILES): Cc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: ZXXNQVDFVUQIJL-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 551.64, ALogP 4.17, HBA 7, HBD 2, PSA 129.79, QED 0.3
Compound (SMILES): CCNC(=O)c1cnc(N)n2nc(-c3cccc(O)c3)nc12
InChIKey: BXKGQASXPLCNRU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 298.31, ALogP 0.83, HBA 7, HBD 3, PSA 118.43, QED 0.66
Compound (SMILES): Fc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)cc1
InChIKey: OLSQVCOYAGWUNV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 353.42, ALogP 4.59, HBA 5, HBD 0, PSA 39.94, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: DTFFPPWVZWGIQN-CFPWCYFOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 4594.24
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)c3)c12
InChIKey: GJNWPXMEFQRJIZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 194.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 519.53, ALogP 4.65, HBA 5, HBD 3, PSA 96.27, QED 0.34
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCCNC(=O)CCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1
InChIKey: MHQSWUKMILRRKQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 120.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1020.58
Compound (SMILES): CCCOC(=O)C1=C(C)NC(=O)NC1c1cccs1
InChIKey: UEISSQSUJMTJLU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1519 nM (pChEMBL 5.820000171661377)
Descriptors: MW 280.35, ALogP 2.33, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cc1ccccc1C1CCN(C(=O)N2CCNc3cc(Cl)ccc32)CC1
InChIKey: RJJXULBZSBNEPW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.9, ALogP 4.88, HBA 2, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@@H](N)C4)nc32)cc1
InChIKey: OSHLPUOBFBCDRP-MNOVXSKESA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 365 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 325.38, ALogP 1.51, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(Cl)cc5)c4)ncnc3c2)cn1
InChIKey: RZOLXORDXRFAJN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 209.53 nM (pChEMBL 6.679999828338623)
Descriptors: MW 469.94, ALogP 6.07, HBA 6, HBD 3, PSA 96.76, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(F)cc5)c4)ncnc3c2)cc1
InChIKey: KVVWIAXQMIMRPX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 2150.6 nM (pChEMBL 5.670000076293945)
Descriptors: MW 479.52, ALogP 6.83, HBA 5, HBD 3, PSA 88.17, QED 0.25
Compound (SMILES): COC(C)(C)c1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1
InChIKey: ZQWCOTUMYXFMIV-JTQLQIEISA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 6282 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.41, ALogP 3.26, HBA 8, HBD 1, PSA 107.96, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccc(F)cc2)sc2c1CCOC2
InChIKey: DPCKEJPJUUXLFD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.52, ALogP 4.72, HBA 5, HBD 2, PSA 59.59, QED 0.57
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3ncc(CCC)cn3)CC1)c(=O)n2C
InChIKey: VKCFKRWJQCIMEH-HSZRJFAPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-p-nitroanilide as substrate incubated for 1 hr
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 562.72, ALogP 0.8, HBA 12, HBD 1, PSA 123.34, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2SCCNC2=O)cc1
InChIKey: DEOSIXNYAKFGJK-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in presence of AMP-PNP by SPR assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 266.32, ALogP 0.87, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CC(C)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccoc6)nccc5[nH]4)c3c2)c1
InChIKey: VJMADAJQMWVYJY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.48, ALogP 5.04, HBA 7, HBD 3, PSA 121.2, QED 0.35
Compound (SMILES): CCCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]c(=O)ccc12
InChIKey: UUVNQRZAVYIUIF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 462.47, ALogP 5.22, HBA 4, HBD 3, PSA 96.11, QED 0.38
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2cc(N)ccc2O1
InChIKey: ARNAMSOHVXGSFE-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): FC(F)(F)c1cnc(Nc2cnc3[nH]ccc3c2)nc1NC1CC1
InChIKey: TUASMCDFYZNBEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 334.31, ALogP 3.69, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: RISIEXOFWADRJP-WKKAQCTRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 3 hrs by HTRF assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 1114.32
Compound (SMILES): Cc1cncc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)c1
InChIKey: LIXXQBRPVXEVJX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.52, ALogP 4.57, HBA 5, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): CCCN(CC1CCOC1)C(=O)c1cc(C)c2oc(NCc3cccc(Cl)c3)nc2c1
InChIKey: BDAOTVLPANGTPO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 441.96, ALogP 5.29, HBA 5, HBD 1, PSA 67.6, QED 0.51
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCc3ccccc3C2)n1
InChIKey: VYTOBZVHLPCWFQ-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.49, ALogP 2.02, HBA 6, HBD 1, PSA 70.59, QED 0.84
Compound (SMILES): O=C(NCCCN1CCCC1)c1cc(-c2ccccc2Cl)nc2[nH]ncc12
InChIKey: HSHKWFFHJKFLNK-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.88, ALogP 3.49, HBA 4, HBD 2, PSA 73.91, QED 0.64