lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCCCCCCCCCC(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: XEHCUDHXLSGAHG-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 618.27, ALogP 4.67, HBA 5, HBD 6, PSA 152.44, QED 0.07
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CC3CCC(C2)N3)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: NSSVAODIHAEHKX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 613.23, ALogP 7.41, HBA 6, HBD 1, PSA 67.23, QED 0.24
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)n([C@@H](C)c2cccc(Cl)c2)n1
InChIKey: OBUUYZANEKZKPZ-FAMUUCDKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.88, ALogP 2, HBA 5, HBD 3, PSA 96.25, QED 0.71
Compound (SMILES): Cn1c(Cl)cnc1CNc1ccc(Cl)cc1F
InChIKey: MXQQACCIRYIGEE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 274.13, ALogP 3.48, HBA 3, HBD 1, PSA 29.85, QED 0.93
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCCCCCN1CCN(c3ccc4nnc(Cl)n4n3)CC1)C(=O)N2C
InChIKey: NGHOCUDYGTWGDH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 654.22, ALogP 6.39, HBA 9, HBD 0, PSA 99.14, QED 0.16
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccc2nncn2c1
InChIKey: KCWFLZHHORCOOD-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 274.23, ALogP 2.26, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): CS(=O)(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: YRBQTCAXHJRSEO-XUVXKRRUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 591.54, ALogP 5.06, HBA 4, HBD 1, PSA 80.31, QED 0.39
Compound (SMILES): Cl.Cn1ncc(Cl)c1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: NUNPYLAJLMQPQV-IBFMDKPJSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 466.87, ALogP 4.17, HBA 4, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2ccc(C)cc2)C3)CC1
InChIKey: OKXKMXADQGCEEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 456.61, ALogP 2.4, HBA 4, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): CCN(C(=O)N1CCc2cc(C3(C(=O)Nc4ccc(Cl)cc4)CCC3)ccc21)C(C)C
InChIKey: UBAGZTQBEADXSC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 439.99, ALogP 5.61, HBA 2, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): O=C(O)CSc1nc(SCC(=O)O)nc(Sc2ccccc2)n1
InChIKey: ARFYXZUPXREEQG-UHFFFAOYSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to wild type CXCL12 (unknown origin) by NMR spectroscopy
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.45, ALogP 2.38, HBA 8, HBD 2, PSA 113.27, QED 0.67
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)c1n[nH]c2ccc(-c3cccnc3)cc12
InChIKey: DXZUJGHPCQSCHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.54, ALogP 4.27, HBA 4, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)nc(N2CCN(C)CC2)n1
InChIKey: OSMUMVDIXUZNIP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 500.53, ALogP 3.36, HBA 8, HBD 3, PSA 98.31, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3cccc(F)c3)CC2)ccc1O
InChIKey: WCESATJMEGZLEK-SOFGYWHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 13130 nM (pChEMBL 4.880000114440918)
Descriptors: MW 370.42, ALogP 2.9, HBA 4, HBD 1, PSA 53.01, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N1Cc2ccc(O)cc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QSBXJWIHYYMHRP-WTWGKQGVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1, Ile8] from recombinant human AT1R transfected in human HEK293 cells incubated for 2 hrs by liquid scintillation counter analysis
Measurement: IC50 = 174.3 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1084.24
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)NC6CCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NLRHBQPIPLSWDF-AXGSMEJASA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 26.69 nM (pChEMBL 7.570000171661377)
Descriptors: MW 555.84, ALogP 8.46, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): C[C@H](O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)NC6CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NZSQBRZWARZNQH-WICAZKSQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 543.79, ALogP 6.79, HBA 4, HBD 3, PSA 95.86, QED 0.36
Compound (SMILES): Cc1cc(-c2nccs2)c2ncn(C)c(=O)c2c1
InChIKey: FACQEZKGYDLOQO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 257.32, ALogP 2.37, HBA 5, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): COc1ccc(-n2cnc(C3CC3)c2)cc1-c1n[nH]c2ccc(-c3nncn3C(C)C)cc12
InChIKey: KOKISLUVWDXKLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 439.52, ALogP 5.14, HBA 7, HBD 1, PSA 86.44, QED 0.4
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc([C@@H](C)c2ccccc2)n1
InChIKey: VTIIKJCRYRUFLT-NALNUFGESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.43, ALogP 1.97, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): CCCCOc1nc(OCC2(C)COC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: GEWHIXBKRQGZNW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 435.54, ALogP 3.24, HBA 7, HBD 1, PSA 94.95, QED 0.57
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(I)cc4)CC3)c2n1
InChIKey: KLRROQBNYDDGAK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 502.4, ALogP 4.04, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C)c(F)cn3)cc2)c(C(N)=O)n1N
InChIKey: CEBNPSPZRJOCNK-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 491.53, ALogP 2.7, HBA 7, HBD 3, PSA 149.23, QED 0.36
Compound (SMILES): Oc1ccc(/C=N/Nc2nc3ccccc3c3nncn23)cc1
InChIKey: AWVNAHCNGPGUNE-RQZCQDPDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 304.31, ALogP 2.43, HBA 7, HBD 2, PSA 87.7, QED 0.45
Compound (SMILES): Cc1nc2ccc(NCc3cc(Cl)ccc3O)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: NVCUDCYQJWTDDI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 450.33, ALogP 5.88, HBA 6, HBD 2, PSA 75.34, QED 0.36
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(-c4ccccc4)cc23)cn1
InChIKey: HCHCFNOTEBJDGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 274.33, ALogP 3.63, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): CC(C)N(Cc1ncc(Cl)n1C)c1ccc2sncc2c1
InChIKey: PDFQBDNNEPLKFI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 320.85, ALogP 4.1, HBA 5, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCC[C@@H]2Cc2ccccc2)[nH]1
InChIKey: NUUYFIBMHLLMSL-QGZVFWFLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.44, ALogP 2.42, HBA 4, HBD 1, PSA 48.57, QED 0.93
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-c3cccnc3)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: HMQGBQSBORVIGS-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 521.6, ALogP 4.19, HBA 9, HBD 1, PSA 120.61, QED 0.35
Compound (SMILES): Cc1cc(-c2cnn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: SERBYZUNBVTZJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.49, ALogP 4.04, HBA 8, HBD 0, PSA 77.28, QED 0.43
Compound (SMILES): O=C(CCCCCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: YSCBBEKAPHDDAN-ZZSDGBHCSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1203.62
Compound (SMILES): CC(C)c1ccc(CCNC(=O)C2CCCN(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: DEVWSIKHYBRXBW-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 452.6, ALogP 4.63, HBA 4, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YYHDEAJZADPQEA-ROUUACIJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic subunit by fluorometric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 516.71, ALogP 1.27, HBA 6, HBD 8, PSA 186.5, QED 0.05
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1
InChIKey: OIHKRJPVCHXIMW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2COC2)cc(Cc2ccccc2)n1
InChIKey: DOGWKUXBISUIFT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.16, HBA 4, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(CC(F)CN)CC3)c2[nH]c1=O
InChIKey: VYLXKWNNJKIVCU-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human partial length TAF1 bromodomain 2 (D1521 to D1656 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 415.51, ALogP 2.21, HBA 6, HBD 3, PSA 96.27, QED 0.67
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c(C(N)=O)n1N
InChIKey: BBDPYOGJKVWVHO-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.52, ALogP 2.09, HBA 7, HBD 3, PSA 149.23, QED 0.38
Compound (SMILES): CCN(C)CCc1c[nH]c2ccc(F)cc12.Cl
InChIKey: MLVKGVQLIZOEIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells by FLIPR calcium flux assay
Measurement: EC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 220.29, ALogP 2.8, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): Nc1ccc(CNC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)cc1
InChIKey: PVMMXAMWTPZLAF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 396.27, ALogP 3.26, HBA 4, HBD 4, PSA 104.45, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(F)cn(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc2)CC1
InChIKey: MDUWYOZDVRKSHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 494.6, ALogP 3.81, HBA 9, HBD 1, PSA 91.54, QED 0.45
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccsc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: LYLPGHLCMPAECW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 482.37, ALogP 5.83, HBA 6, HBD 3, PSA 104.31, QED 0.32
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCOCC3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: ALBPTIQVIAHKNQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 722.33, ALogP 6.66, HBA 8, HBD 2, PSA 99.09, QED 0.12
Compound (SMILES): CC(C)(NC(=O)c1cccc2cc(-c3ccc(Cl)cc3)oc12)C(=O)O
InChIKey: FQLGBJGWLCBOOO-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 357.79, ALogP 4.35, HBA 3, HBD 2, PSA 79.54, QED 0.73
Compound (SMILES): CC(NC(=O)Nc1cccc(Cl)c1)c1ccccc1
InChIKey: RRPKGAYBKFMNGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.75, ALogP 4.22, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(OCCO)c3)ccc2O1
InChIKey: PPYQNCIHTMAMNU-NRFANRHFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.54, ALogP 4.56, HBA 6, HBD 2, PSA 113.37, QED 0.4
Compound (SMILES): CN(C1CCCC1)S(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: QASQPGKTUHBIPP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 388.49, ALogP 2.97, HBA 4, HBD 2, PSA 91.4, QED 0.8
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc([C@H]5[C@@H]6COC[C@@H]65)n4c3c2)c1
InChIKey: YZGKSARXIQYKAW-UOIKSKOESA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 379.37, ALogP 3.64, HBA 6, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): N#CCCNC(=O)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: KXWBVTAEURBWHZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 450.46, ALogP 5.03, HBA 4, HBD 1, PSA 69.02, QED 0.54
Compound (SMILES): Cn1cc(-c2c(-c3ccccc3)nc(N)n3nc([C@H](O)c4ncccc4F)nc23)ccc1=O
InChIKey: VAEYSMJQCPYZLM-HXUWFJFHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 443.44, ALogP 2.36, HBA 9, HBD 2, PSA 124.22, QED 0.44
Compound (SMILES): O=C1NCc2ncccc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIKey: PASJKDJKHUMPKM-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 418.43, ALogP 1.37, HBA 7, HBD 2, PSA 91.21, QED 0.77
Compound (SMILES): COc1cc(F)cc(-c2cncc(-c3nc4cc(C)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: CXXGRVCVZZMPOL-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 431.52, ALogP 4.68, HBA 5, HBD 2, PSA 80.06, QED 0.49
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(C(=O)O)c5)c4n3)cc2)CC1
InChIKey: XMLGZQWHAKCFCW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 459.58, ALogP 4.94, HBA 7, HBD 2, PSA 81.59, QED 0.42
Compound (SMILES): COc1cc(NC(=O)[C@H](N)C(C)C)ccc1-c1cnco1
InChIKey: UONZEZXQLLKGJI-CQSZACIVSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 289.34, ALogP 2.27, HBA 5, HBD 2, PSA 90.38, QED 0.88
Compound (SMILES): Cc1c(NC(c2ccc(CNCCO)cc2)C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIKey: JKLXJZLHJVOMOO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.51, ALogP 5.23, HBA 5, HBD 3, PSA 62.75, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2cc(O)ncn2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: SALXPUHKMSBHEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 390.32, ALogP 4.64, HBA 5, HBD 3, PSA 96.37, QED 0.6
Compound (SMILES): Cc1ccc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.Cl
InChIKey: PFNPZJVSOAQRNG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 352.43, ALogP 2.8, HBA 4, HBD 4, PSA 85.35, QED 0.49
Compound (SMILES): C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)C[C@@H]1C
InChIKey: WRUSEXGILYGCCV-HDICACEKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-loaded His-tagged KRAS G12C mutant (2 to 182 residues) (unknown origin) assessed as inhibition of SOS1-catalyzed nucleotide exchange preincubated for 1 hr followed by SOS1 addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2.832 nM (pChEMBL 8.550000190734863)
Descriptors: MW 683.01, ALogP 7.04, HBA 8, HBD 1, PSA 121.14, QED 0.14
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)NC23CC4CC(CC(O)(C4)C2)C3)cc1
InChIKey: PVFYNVXWFYHQBM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 949.1 nM (pChEMBL 6.019999980926514)
Descriptors: MW 385.51, ALogP 3.28, HBA 3, HBD 4, PSA 90.46, QED 0.63
Compound (SMILES): CC(C)(C)C1CCN1Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
InChIKey: LYCOKUXODDLTII-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 377.49, ALogP 3.28, HBA 5, HBD 1, PSA 62.53, QED 0.74
Compound (SMILES): CC(C)(NC(=O)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12)C(N)=O
InChIKey: BFTVGTBSHFPIGP-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.8, ALogP 3.89, HBA 3, HBD 2, PSA 85.33, QED 0.73
Compound (SMILES): CCc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2cnccn2)CC1
InChIKey: PGQHUQMDIDORKG-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.43, ALogP 1.3, HBA 6, HBD 1, PSA 101.07, QED 0.87
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: PPHOEEHPKILQIL-XZWHSSHBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 494.64, ALogP 4.71, HBA 4, HBD 3, PSA 70.59, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(CN2CCCOc3ccccc32)cc1
InChIKey: ARBVUEKETAJPHZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 298.34, ALogP 2.59, HBA 4, HBD 2, PSA 61.8, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2cn[nH]c2)cc1
InChIKey: NEVXGUUUALFVOM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 288.31, ALogP 1.91, HBA 4, HBD 3, PSA 96.11, QED 0.73
Compound (SMILES): COc1ccc2c(=O)n(-c3ccc(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)c3)[se]c2c1
InChIKey: SMMAPEIYNSWFNT-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) using Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-Dnp-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 497.41
Compound (SMILES): Cc1ccccc1[C@H]1[C@H](C(F)(F)F)N[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1onc(C)c1[N+](=O)[O-]
InChIKey: KLEULYZMLJUWNK-IMLKGASGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.42, ALogP 4.45, HBA 6, HBD 2, PSA 110.3, QED 0.43
Compound (SMILES): Cn1cc(-c2cc(F)c(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2F)c2c(N)ncnc21
InChIKey: WKZAFJWEZVPGCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 588.59, ALogP 5.14, HBA 8, HBD 2, PSA 117.06, QED 0.28
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: ILVWNEBCPRKJEI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 632.78, ALogP 6.37, HBA 6, HBD 3, PSA 133.24, QED 0.18
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCOc3ccc4c(c3)NC(=O)CC4)CN2)c1O
InChIKey: FLDYDMUQJQRGFN-PZJWPPBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 546.06, ALogP 3.84, HBA 7, HBD 4, PSA 118.15, QED 0.3
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)cc21
InChIKey: RXDHAXCATQUMON-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 365.43, ALogP 4.16, HBA 5, HBD 0, PSA 39.82, QED 0.51
Compound (SMILES): Cc1ccc2oc(=O)c(S(N)(=O)=O)cc2c1
InChIKey: SWOIVLZSYSDKKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 835.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 239.25, ALogP 0.75, HBA 4, HBD 1, PSA 90.37, QED 0.74
Compound (SMILES): COc1cc(CN2CCOCC2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: BFLDMZUQHIXFAK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 483.58, ALogP 4.46, HBA 7, HBD 0, PSA 60.2, QED 0.42
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4ccccc4C(=O)O)n3)CC2)c(=O)[nH]c1=O
InChIKey: UEEHBISYPBIBJH-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.47, ALogP 2.57, HBA 7, HBD 2, PSA 117.52, QED 0.61
Compound (SMILES): c1ccc([C@H]2CCC[C@@H](CCNCC3CCCCC3)O2)cc1
InChIKey: ZSVPNFIKILBFIS-VQTJNVASSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by solid scintillation counting method
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: ZRLIZVSPUSMCDS-OYKKKHCWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 3.02, HBA 8, HBD 2, PSA 128.67, QED 0.31
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: OZKVOILNGILNPM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 568.09, ALogP 7.17, HBA 6, HBD 1, PSA 94.83, QED 0.2
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccc(OC)nc2)n3C)C1
InChIKey: ATTKZOOKGHERIB-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.44, ALogP 1.86, HBA 8, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): Cc1cc(C(C)NC(=O)c2[nH]cc(C(O)c3ccc(C(F)(F)F)nc3)c2C)no1
InChIKey: PUGMIXAALLRQJE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.38, ALogP 3.61, HBA 5, HBD 3, PSA 104.04, QED 0.6
Compound (SMILES): CCCCc1[nH]c(=O)c(-c2n[nH]c(Cc3ccccc3)n2)c(O)c1-c1c(OC)cccc1OC
InChIKey: YAJZJAPEVBEKCT-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 460.53, ALogP 4.48, HBA 6, HBD 3, PSA 113.12, QED 0.34
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: WCMBRTMPYCXUGM-HOMNMMCZSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 1190.87
Compound (SMILES): COCCOc1cc2ncnc(Sc3nnnn3-c3ccc(Cl)cc3)c2cc1OCCOC
InChIKey: OCLOCSLAEGXQAI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 488.96, ALogP 3.46, HBA 11, HBD 0, PSA 106.3, QED 0.23
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C)c(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: RQZMQFZLMJKGSM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 397.87, ALogP 3.57, HBA 7, HBD 1, PSA 73.56, QED 0.73
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc2[nH]ccc12)S(C)(=O)=O
InChIKey: BZBYTMSMMUXKLO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 478.54, ALogP 2.6, HBA 8, HBD 4, PSA 145, QED 0.32
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(F)c3)n2)cc1
InChIKey: SUUHZSUFELYSFH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 419.38, ALogP 4.35, HBA 5, HBD 3, PSA 78.94, QED 0.52
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1
InChIKey: CPCKXAIFEYYSJJ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.33, ALogP 5.35, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CSCN1)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccnc(C#N)c1)C(N)=O
InChIKey: KTIAPKOSQAXDTD-FXOGYHGTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 859.02, ALogP -2.94, HBA 13, HBD 10, PSA 338.59, QED 0.05
Compound (SMILES): CC(O)(CCCCCCOCCOCCOCCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCOCCS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)nn1)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UVFQGWJDRIFIAL-FVSZOXBASA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH3T3 cells preincubated for 2 hrs followed by SAG stimulation and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1417.64
Compound (SMILES): COC(=O)[C@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)CC3)c2C)cc1OCc1cncc(C#N)c1
InChIKey: NCBJKTRHDGEECN-LHEWISCISA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 754.33, ALogP 5.57, HBA 11, HBD 3, PSA 140.41, QED 0.12
Compound (SMILES): COc1cc(/C=C/c2ccc(OCC(=O)NCc3ccc(Br)cc3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: SWIHAFPTMNSNHU-LTLKQSLSSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-stimulated mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 553.41, ALogP 5.58, HBA 6, HBD 1, PSA 99.93, QED 0.19
Compound (SMILES): COc1cccc(S(=O)(=O)NC(=O)C(C)(C)Oc2cccc(N3CCC[C@@H](C(=O)N(Cc4ccc(-c5cccs5)cc4)C4CC4)C3)c2)c1
InChIKey: CIYWDPWPTADONG-MUUNZHRXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 687.88, ALogP 6.49, HBA 8, HBD 1, PSA 105.25, QED 0.18
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC(CO)CO)c(OC)c4)c3C)c2C)ccc1CO
InChIKey: BCNBCZGOLVHKLK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 527.66, ALogP 5.26, HBA 6, HBD 4, PSA 91.18, QED 0.21
Compound (SMILES): Cc1ccc(Nc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cn1
InChIKey: FTBBFDSQPORVER-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 370.46, ALogP 4.59, HBA 3, HBD 3, PSA 69.81, QED 0.46
Compound (SMILES): Cc1nc2c([C@@H](C)c3ccc(C(F)(F)F)cc3)nn(CCO)c2c(=O)[nH]1
InChIKey: HWACASGWOVBFDQ-VIFPVBQESA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: PDE2 Inhibition Assay: In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. Rhesus PDE2A3 was amplified from rhesus macaque brain cDNA (Biochain Institute, Hayward, Calif.) using primers based on human PDE2A sequence (accession NM_002599.3) where the forward primer containing a Kozak consensus was 5′-gccaccatggggcaggcatgtggc-3′ and the reverse primer was 5′-tcactcagcatcaaggctgca-3′. Amplification with Easy-A High-Fidelity PCR cloning enzyme (Stratagene, La Jolla, Calif.) was 95° C. for 2 minutes followed by thirty three cycles of 95° C. for 40 seconds, 52° C. for 30 seconds, and 72° C. for 2 minutes 48 seconds. Final extension was 72° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.3-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol. A consensus sequence was developed from multiple clones and then deposited into GenBank (EU812167). AD293 cells (Stratagene, La Jolla, Calif.) with 70-80% confluency were transiently transfected with rhesus PDE2A3/pcDNA3.3-TOPO using Lipofectamine 2000 according to manufacturer specifications (Invitrogen, Carlsbad, Calif.). Cells were harvested 48 hours post-transfection and lysed by sonication (setting 3, 10×5 sec pulses) in a buffer containing 20 mM HEPES pH 7.4, 1 mM EDTA and Complete Protease Inhibitor Cocktail Tablets (Roche, Indianapolis, Ind.). Lysate was collected by centrifugation at 75,000×g for 20 minutes at 4° C. and supernatant utilized for evaluation of PDE2 activity. The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product # R8139). IMAP® technology has been applied previously to examine the effects of phosphodiesterase inhibitors (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate. 100% inhibition is determined using a known PDE2 inhibitor, which can be any compound that is present at 5,000 times its Ki value in the assay described below, such as Bay 60-7550 (Ki-0.2 nM) at 1 μM concentration for 100% inhibition. Bay 60-7550 was obtained from Axxora via Fisher Scientific (cat# ALX-270-421-M025/cat#NC9314773). Put another way, any compound with Ki of 0.2 to about 2 nM could be used at 1 to 10 μM. 0% of inhibition is determined by using DMSO (1% final concentrations).
Measurement: Ki = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 366.34, ALogP 2.59, HBA 5, HBD 2, PSA 83.8, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HRFROEUEVCIDOO-BGBFCPIGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 0.04365 nM (pChEMBL 10.359999656677246)
Descriptors: MW 1121.32
Compound (SMILES): Clc1ccccc1OC1CC2CCC(C1)N2
InChIKey: MJWXDPDEDHUUJV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human wild type SERT expressed in COS7 cells assessed as inhibition of [3H]5HT uptake measured for 40 hrs by scintillation counting analysis
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 237.73, ALogP 3, HBA 2, HBD 1, PSA 21.26, QED 0.85