lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)N2C(=O)[C@H](C[C@@H](C)[C@H]2O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H](O)CO)c3ccccc23)NC1=O
InChIKey: WXBUPQKGSIPZCL-GXETYBQQSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1060.26
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2cc(Cl)cc(Cl)c2)cc(OC)c1OC
InChIKey: XKMIPOJNXNMRIR-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 536.46, ALogP 4.77, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccccc4)nc3c2)cc1
InChIKey: ZNRCIWVHZGFMEI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.47, ALogP 5.16, HBA 4, HBD 1, PSA 63.83, QED 0.43
Compound (SMILES): CCOC(=O)Cn1nnc(-c2cc(CC)c(O)cc2O)c1-c1cccc(S(C)(=O)=O)c1
InChIKey: RETVESQAKYGCHD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 161.45 nM (pChEMBL 6.789999961853027)
Descriptors: MW 445.5, ALogP 2.55, HBA 9, HBD 2, PSA 131.61, QED 0.53
Compound (SMILES): C[C@H](CCCOc1ccccc1Cn1c(C#N)cnc1-c1ccc(C(F)(F)F)cc1)CC(=O)O
InChIKey: KGQPMONVEZCVGM-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 471.48, ALogP 5.76, HBA 5, HBD 1, PSA 88.14, QED 0.38
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C[C@@H]1CNCCO1
InChIKey: DUAGQCVAGBJSHT-ZUTUBDCJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 510.06, ALogP 4.6, HBA 6, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(C2=C(c3cn(C)c4cc(OC)ccc34)C(=O)NC2=O)c1
InChIKey: IRGQLJJKNOQXBV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.42, ALogP 2.88, HBA 5, HBD 2, PSA 89.43, QED 0.51
Compound (SMILES): CCn1cc(NC(=O)OCc2ccc(F)c(F)c2)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: GFNODSKITXADJM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 526.61, ALogP 5.77, HBA 7, HBD 2, PSA 79.62, QED 0.32
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)C[C@]12NC(=O)C1CC1
InChIKey: CCPXLRZCWWWRON-WQBCIRTESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQID and ATP by mobility shift assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 401.45, ALogP 0.9, HBA 8, HBD 3, PSA 108.2, QED 0.63
Compound (SMILES): O=C(c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2ccc3ccccc3c2)cc1)N1CCOCC1
InChIKey: VLBRPXYFRKPSRH-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 540.46, ALogP 6.43, HBA 4, HBD 0, PSA 45.14, QED 0.3
Compound (SMILES): CN1N=CC2C1C(O)=C(C(=O)NC13CC4CC(CC(C4)C1)C3)C(=O)N2CCCCF
InChIKey: BIOJTCHYQKYJPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.51, ALogP 2.14, HBA 5, HBD 2, PSA 85.24, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ccnc2cc1OCCC1CC12CCN(C)CC2
InChIKey: IGWSZPMUKYMDIS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of HER4 (unknown origin) in presence of radiolabelled gammaATP by radioisotope filter binding assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 509.03, ALogP 6.4, HBA 5, HBD 2, PSA 66.49, QED 0.34
Compound (SMILES): CCCCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: VKTCICXDNLJMAP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.55, ALogP 3.9, HBA 7, HBD 2, PSA 94.25, QED 0.44
Compound (SMILES): COc1ncc2cc1S(=O)(=O)NCCCCNCc1ccc3c(c1)N2CCO3
InChIKey: CUILTZCJIGDHFM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.49, ALogP 1.78, HBA 7, HBD 2, PSA 92.79, QED 0.75
Compound (SMILES): CC(C)C(Cc1nnc(NS(=O)(=O)c2cc(F)cc(F)c2)s1)c1cccc(F)c1
InChIKey: KRNZQAQFIHQJIO-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 441.5, ALogP 4.74, HBA 5, HBD 1, PSA 71.95, QED 0.57
Compound (SMILES): C=CC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)(F)F)ccc34)cc12
InChIKey: DIFVCCVZXOTBCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 414.39, ALogP 4.41, HBA 3, HBD 3, PSA 82.8, QED 0.32
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C2CCCCCC2)cc1
InChIKey: JWXCEJIDJMTQBG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay
Measurement: EC50 = 113.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 618.56, ALogP 9.96, HBA 6, HBD 1, PSA 90.38, QED 0.17
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NO)c(=O)c3ccccc32)cc1
InChIKey: RIAVGUFJMMILEJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 12515 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.34, ALogP 2.18, HBA 5, HBD 2, PSA 80.56, QED 0.57
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N/N=C/c1ccccc1
InChIKey: DHLCWKAABPVILT-UDWIEESQSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 291.35, ALogP 3.25, HBA 2, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): O=C(Cc1ccncc1)N1CCC(c2ccc(OCc3ccccc3)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIKey: CCZPHFOXYDYFFV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 530.62, ALogP 4.94, HBA 5, HBD 0, PSA 76.57, QED 0.3
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1
InChIKey: XMYPBYHRAIBTEZ-QHCPKHFHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 512.66, ALogP 3.5, HBA 7, HBD 0, PSA 65.04, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)C1CCc2ccsc2CC1
InChIKey: XMEMLYUKNGKXBC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 271.43, ALogP 4.13, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: IQSHJASKBUVXAG-OGZRUICASA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.42, ALogP 3.48, HBA 5, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): Cc1c(NCc2ccccc2)cnn(C)c1=O
InChIKey: SSKPMEGZXPKPER-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 229.28, ALogP 1.7, HBA 4, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): NC(=O)[C@H]1CCC[C@@H](c2ccc(OCc3cccc(F)c3)cc2)N1
InChIKey: QNXQSFGSRNYTGG-ZWKOTPCHSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.39, ALogP 3.07, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc(Cl)ccc1O
InChIKey: DAMGJLNTGKUJLU-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 337.68, ALogP 3.11, HBA 6, HBD 2, PSA 135.61, QED 0.65
Compound (SMILES): CN(CCOS(=O)(=O)CCc1cn(CCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)nn1)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HDBSHKDWWYJNGT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (668 to end residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 2 hrs followed by EGF stimulation and measured after 30 mins by TMB peroxidase substrate based assay
Measurement: IC50 = 326.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 966.89, ALogP 5.48, HBA 14, HBD 2, PSA 201.5, QED 0.11
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C(=O)NC[C@H]3CCCN3)cc2c1
InChIKey: NGMQQKLCMCSEEV-IZIIKQMZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 509.63, ALogP 1.76, HBA 5, HBD 4, PSA 123.4, QED 0.39
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(Cl)cc5)C4)cc(C)nn23)cc1OC
InChIKey: QJTDMVCTQGZBET-HXUWFJFHSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 542.06, ALogP 4.24, HBA 8, HBD 1, PSA 98.06, QED 0.37
Compound (SMILES): C/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CNC1
InChIKey: CNCMBXRFWBAYQO-PFYGFVOHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 228.34, ALogP 2.04, HBA 2, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): O=S(=O)(Nc1cn(-c2ccccc2C(F)(F)F)cn1)c1cc(Br)cc(Cl)c1O
InChIKey: AKZGUJQADWDMGW-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 496.69, ALogP 4.81, HBA 5, HBD 2, PSA 84.22, QED 0.54
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: YKMSJNQQCHKYRH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCOCC1
InChIKey: KQJDXTLVXINOPH-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.53, ALogP 4.05, HBA 7, HBD 1, PSA 93.65, QED 0.54
Compound (SMILES): N[C@@H](CO)C(=O)N1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIKey: SGZZSAVGPOSWKD-KKSJPVRNSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 343.19
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCN3c2ccc(C(F)(F)F)cc2)ncn1
InChIKey: IDOJRUZHMDUYFU-OPMZPASUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 498.56, ALogP 4.65, HBA 8, HBD 1, PSA 75, QED 0.56
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CN3C(=O)CC[C@H]3C(=O)NCc3ccccc3)cc2)cc1
InChIKey: HYHMBEPIQBIQLC-DEOSSOPVSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.51, ALogP 3.77, HBA 4, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): C[C@@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: CYDKNIXPLNLCDD-WSNNEZGNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 12.32 nM (pChEMBL 7.909999847412109)
Descriptors: MW 582.6, ALogP 2.89, HBA 7, HBD 5, PSA 147.4, QED 0.23
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC(=O)N4CC(C#N)C4)CC3)c12
InChIKey: XTZXYRVNBGBQEE-MQMHXKEQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.43, ALogP 2.21, HBA 4, HBD 2, PSA 105.64, QED 0.88
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: XIMMQQRUYYGBED-MRXNPFEDSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 419.5, ALogP 4.71, HBA 6, HBD 1, PSA 64.74, QED 0.51
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: QNAOHHUVCGVISQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.5, ALogP 3.12, HBA 7, HBD 2, PSA 94.25, QED 0.69
Compound (SMILES): C[C@@H](O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MQDDJWTVOBHYHX-QGZVFWFLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 406.54, ALogP 3.79, HBA 4, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(CO)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIKey: DBMOLISTCALPEF-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 560.01, ALogP 2.93, HBA 8, HBD 3, PSA 143.28, QED 0.3
Compound (SMILES): O=C(c1ccc(N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2ccc3ccccc3c2)cc1)N1CCOCC1
InChIKey: FURDZDJGOWXJKF-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 530.46, ALogP 6.97, HBA 4, HBD 0, PSA 45.14, QED 0.29
Compound (SMILES): Cn1nnc2ccc(C(=O)NC3CN(c4ccc(C#N)cn4)C3)c(N)c21
InChIKey: ZNUPWNWASNWTAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1723 nM (pChEMBL 5.760000228881836)
Descriptors: MW 348.37, ALogP 0.44, HBA 8, HBD 2, PSA 125.75, QED 0.66
Compound (SMILES): CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2ccccc2F)nn1
InChIKey: KQVKGQQSQIJAAL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin) after 30 mins by Kinase-Glo assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 395.46, ALogP 3.6, HBA 6, HBD 0, PSA 63.38, QED 0.68
Compound (SMILES): CCCCCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: BHWOBTWJFNXABI-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 559.67, ALogP 9.65, HBA 2, HBD 1, PSA 40.54, QED 0.21
Compound (SMILES): COC(=O)C(C)c1ccc(-c2ccc(NCc3cc(N(C)C)ccc3O)cc2)c(F)c1
InChIKey: WQZSREHRZGCVEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected in BTI cells using kynuramine as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 422.5, ALogP 5.15, HBA 5, HBD 2, PSA 61.8, QED 0.52
Compound (SMILES): Cc1c2cc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)c(F)c(F)c2nn1C
InChIKey: CMVGDBRGSFDTOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 426.25, ALogP 3.48, HBA 5, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCCC(F)(F)F)nccn23)cc1
InChIKey: ONMCQVFQANHXPX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.38, ALogP 3.65, HBA 5, HBD 2, PSA 71.32, QED 0.68
Compound (SMILES): CC(C)(O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2nc(Cl)ccc21
InChIKey: HNHDORFUMZBBGZ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 440.94, ALogP 3.53, HBA 8, HBD 1, PSA 90.76, QED 0.44
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: WWPOKTDCKCRXAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 403.46, ALogP 0.94, HBA 5, HBD 1, PSA 110.01, QED 0.82
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2CCc1ccncc1
InChIKey: UNXCRHMSYXBFOL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 402.5, ALogP 2.78, HBA 7, HBD 1, PSA 84.42, QED 0.68
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21.N
InChIKey: MFZXLGOENCVBME-WQDVGBTGSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Displacement of pyrene-labeled 7-methylguanosine-pentaphosphate probe from murine eIF4E assessed as decrease in fluorescence intensity incubated for 15 mins by fluorescence assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 519.46, ALogP -1.04, HBA 10, HBD 6, PSA 207.71, QED 0.12
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccc(Cl)cc4)n3)cc2)nc1
InChIKey: PGYYNKZJPCTUNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 527.03, ALogP 4.75, HBA 9, HBD 2, PSA 126.83, QED 0.18
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)C(=O)CCc1cccc(-c2nc3c(N)ncnc3[nH]2)c1
InChIKey: MKLWACSBHIPNIV-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3B expressed in baculovirus infected insect cells using CpG site containing internally quenched hairpin oligonucleotide DNA substrate and SAM incubated for 30 mins by kinetic fluorogenic assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.48, ALogP 3.07, HBA 6, HBD 3, PSA 129.47, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1
InChIKey: UETAXZPCBATLJC-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 722.85, ALogP 4.26, HBA 11, HBD 3, PSA 177.39, QED 0.11
Compound (SMILES): CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COCC3)c1
InChIKey: UMCHOTUUCHYZLP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 498.59, ALogP 4.64, HBA 7, HBD 3, PSA 114.05, QED 0.34
Compound (SMILES): CCOc1cc(C)c(C(=O)NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: QBPIGLSGJHKQCQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 552.7, ALogP 3.55, HBA 9, HBD 2, PSA 99.27, QED 0.46
Compound (SMILES): Cc1ncn(C)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: ODVLIKAJGRPFQZ-WMLDXEAASA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.45, ALogP 4.02, HBA 4, HBD 1, PSA 67.23, QED 0.81
Compound (SMILES): COc1ccc(-c2[nH]c3ccc(C4CCN(Cc5cncn5C)CC4)cc3c2C)cc1OC
InChIKey: LJLDNBDPARVBON-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 444.58, ALogP 5.27, HBA 5, HBD 1, PSA 55.31, QED 0.44
Compound (SMILES): c1cn2cc(-c3ccc4nc[nH]c4n3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: MGQRDJVJAHQZIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 467.54, ALogP 2.93, HBA 9, HBD 2, PSA 99.5, QED 0.41
Compound (SMILES): O=C1C=C(c2cc(Br)c(O)c(Br)c2)C(=O)C1(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: GMKVXDLGEFRVNK-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 845.75, ALogP 7.9, HBA 5, HBD 3, PSA 94.83, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: SOZVZFKPLUXVMT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 394.5, ALogP 4.02, HBA 4, HBD 2, PSA 94.35, QED 0.77
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1[N+](=O)[O-]
InChIKey: IVHPBRAGUZXJRA-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 378.23, ALogP 4.88, HBA 3, HBD 1, PSA 72.24, QED 0.47
Compound (SMILES): Nc1nc(Nc2nnc3c4ccccc4nc(Sc4ccc(Br)cc4)n23)cs1
InChIKey: OQLHXVUYHPKSJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-TK using PTK substrate after 40 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 470.38, ALogP 4.97, HBA 9, HBD 2, PSA 94.02, QED 0.36
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCC(F)(F)CC1)C(=O)N1C[C@](O)(CC)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: QOUOKEVURQGALZ-SSFMOWBYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 545.68, ALogP 3.76, HBA 6, HBD 4, PSA 120.58, QED 0.38
Compound (SMILES): CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cc(OC)n1
InChIKey: CLVXIJHAJFAIAX-DLFZDVPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 641.56, ALogP 5.19, HBA 10, HBD 1, PSA 108.29, QED 0.21
Compound (SMILES): CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)cc(n3n2)N(C)CCCCOc2ccc(C)cc2C(=O)N1C
InChIKey: ORVBQTOUPZERRO-UGKGYDQZSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Human respiratory syncytial virus A2 Fusion protein expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by XTT assay
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 491.64, ALogP 3.41, HBA 8, HBD 1, PSA 92.23, QED 0.59
Compound (SMILES): C[C@H]1NC[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]21
InChIKey: PXFKSDRDUFRPSX-LNGZZDABSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 1212 nM (pChEMBL 5.920000076293945)
Descriptors: MW 270.14
Compound (SMILES): COC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: UFYKBWPLFPOPMA-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 536.63, ALogP 3.24, HBA 8, HBD 2, PSA 120.78, QED 0.32
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCc3c(nc(CC(C)(C)C)n3CC3CC3)C2)no1
InChIKey: AEFXBQPOQUXMPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.53, ALogP 2.93, HBA 6, HBD 0, PSA 81.23, QED 0.78
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2cccc(F)c2)C1
InChIKey: KVIIFESFIANLKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 269.36, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1ccccc1CN(Cc1cc(F)ccc1[N+](=O)[O-])C(=O)/C=C/c1ccc(F)cc1
InChIKey: ZDRWSXLQPKHITA-MDWZMJQESA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human wlid-type alpha-synuclein by SPR analysis
Measurement: Kd = 331.7 nM (pChEMBL 6.480000019073486)
Descriptors: MW 438.43, ALogP 5.12, HBA 4, HBD 0, PSA 72.68, QED 0.28
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6cccc(C(=O)O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: ADEHUCPBRIWXLB-BSTKQMRCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 604.83, ALogP 8.65, HBA 4, HBD 2, PSA 100.9, QED 0.26
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)CC2CC2)c1=O
InChIKey: MUXRRJTXHDUNKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 515.61, ALogP 3.26, HBA 7, HBD 2, PSA 109.46, QED 0.52
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(CN3CCCC3C(=O)O)cc1c2=O
InChIKey: YSICVYUWJXXHSW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.37, ALogP 2.12, HBA 6, HBD 1, PSA 92.5, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: HTLORGKCFMODLY-FQUROBDISA-N
Target: AP-1 complex subunit beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q10567
Assay: Binding affinity to beta-adaptin 1 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 2413.65
Compound (SMILES): Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2cc(OCc3ccccc3)ccc2oc1=O
InChIKey: RFWDMTUNUIIEGP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 100.2 nM (pChEMBL 7)
Descriptors: MW 446.46, ALogP 2.98, HBA 7, HBD 2, PSA 110.77, QED 0.42
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)CC2)c(C(F)(F)F)c1F)C(F)(F)F
InChIKey: IRDOBELSIZXNOV-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 684.6, ALogP 4.57, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5C5CC5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GKIMGPIDYWEMLB-YLLCFIMHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 610.8, ALogP 7.69, HBA 5, HBD 1, PSA 54.82, QED 0.2
Compound (SMILES): CCn1c(-c2ccc(OC)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: JWKBWEYBRALRKC-CZIZESTLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8155.2 nM (pChEMBL 5.090000152587891)
Descriptors: MW 389.5, ALogP 3.12, HBA 6, HBD 1, PSA 86.68, QED 0.73
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5cncnc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XYOJXTMPYSHNJG-LMUOQGPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 572.71, ALogP 5.6, HBA 7, HBD 1, PSA 80.6, QED 0.28
Compound (SMILES): O=C(N/N=C/C1CCCCC1)c1cc(-c2ccccc2)on1
InChIKey: YUBLRGSYQRAZLU-LDADJPATSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 297.36, ALogP 3.64, HBA 4, HBD 1, PSA 67.49, QED 0.69
Compound (SMILES): COC(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CCCC1
InChIKey: RTQWXKCFXHCIFO-VEIVPZTASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 609.72, ALogP 3.23, HBA 8, HBD 4, PSA 144.45, QED 0.29
Compound (SMILES): CN(Cc1cccnc1)C(=O)CCc1cccc(-c2nc3c(N)ncnc3[nH]2)c1
InChIKey: BDFDLLCOQMCPIS-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3B expressed in baculovirus infected insect cells using CpG site containing internally quenched hairpin oligonucleotide DNA substrate and SAM incubated for 30 mins by kinetic fluorogenic assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 387.45, ALogP 2.59, HBA 6, HBD 2, PSA 113.68, QED 0.53
Compound (SMILES): C[C@H](N)C(=O)N1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIKey: BNRWJWDCTLGBFK-JVWRJRKNSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1 by TOGA assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 327.19
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2nccs2)n2c(nc3ccccc32)N1
InChIKey: SMVLZERZQULSLE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 354.44, ALogP 3.73, HBA 7, HBD 1, PSA 69.04, QED 0.73
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc1
InChIKey: CXXIUJZSLPZZIM-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of recombinant Mycobacterium tuberculosis H37Rv MptpB using pNPP as substrate incubated for 10 mins and measured by spectrophotometric method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 367.71, ALogP 3.78, HBA 2, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N[C@@H](C(F)(F)F)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1
InChIKey: DBRPEUCIHUKZJJ-ZZFUEXRMSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 641.05, ALogP 6.34, HBA 9, HBD 3, PSA 135.95, QED 0.22
Compound (SMILES): Nc1nc(N)c2nc(-c3cccs3)c(-c3cccs3)nc2n1
InChIKey: IFNUZXHLYHZZSP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate in presence of NADPH
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 326.41, ALogP 3.04, HBA 8, HBD 2, PSA 103.6, QED 0.59
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)[C@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)O[C@H](CO)[C@H]1O
InChIKey: DVVTYAGQGJZJOA-SCMSLAIESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 448.42, ALogP 0.72, HBA 10, HBD 6, PSA 166.14, QED 0.27
Compound (SMILES): CCOC(=O)c1cc(-c2cn(Cc3cccc4ccccc34)cc2-c2ccccc2)n[nH]1
InChIKey: USUOVFZYDNQPFI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 421.5, ALogP 5.92, HBA 4, HBD 1, PSA 59.91, QED 0.35
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: KJCWXIZZPNBYHI-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 333.27, ALogP 3.13, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): Cc1cc(C)c(-c2c(C)nn(C)c2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: VVBNZUFJZAESEF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 440.55, ALogP 5.55, HBA 5, HBD 1, PSA 69.04, QED 0.43
Compound (SMILES): N[C@H](c1ccccc1)c1ccc(C(=O)Nc2nc3ccc(O)cc3s2)cc1
InChIKey: WMHWSQSRVLCBCN-LJQANCHMSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs in presence of oleate by cell titer Glo reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.45, ALogP 4.3, HBA 5, HBD 3, PSA 88.24, QED 0.5
Compound (SMILES): O=C1C(P(=O)(O)O)CCCN1O
InChIKey: DVZQUMSQEGOYMX-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 in overexpressed human D423 cells incubated for 5 days by crystal violet staining based spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.11, ALogP -0.46, HBA 3, HBD 3, PSA 98.07, QED 0.39
Compound (SMILES): CC(C)c1onc(-c2ccccc2C(F)(F)F)c1COc1ccc(CCCC(=O)O)cc1
InChIKey: AAUSRTBZEXBPNP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 447.45, ALogP 6.47, HBA 4, HBD 1, PSA 72.56, QED 0.41
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCCC1
InChIKey: CQAKQRBCNZSQEN-VWLOTQADSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation counting method
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 564.77, ALogP 6.59, HBA 6, HBD 2, PSA 94.48, QED 0.3
Compound (SMILES): O=C(CCc1ccc2c(Cl)c(O)ccc2c1)Nc1ccccc1C(=O)O
InChIKey: VCUDEXZWODSSMS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 369.8, ALogP 4.47, HBA 3, HBD 3, PSA 86.63, QED 0.62