lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1NC(=O)c1cc(-c2ccccc2Cl)on1)[C@H]1CCCNC1
InChIKey: NGUSOLIBRQVROQ-XZOYJPPVSA-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 572.09, ALogP 2.62, HBA 7, HBD 2, PSA 124.85, QED 0.45
Compound (SMILES): Cc1cc(-c2nccc3c(OC(C)C)cc(N4CCOCC4)nc23)n[nH]1
InChIKey: NARFSMOJABSMBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.43, ALogP 2.95, HBA 6, HBD 1, PSA 76.16, QED 0.78
Compound (SMILES): CN(C1CCCCC1)C1CNC(=O)C1.Cl
InChIKey: KJRVISQPTMQCIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 196.29, ALogP 1.14, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): C=CC(C)(C)n1cc(C[C@@H]2NC(=O)[C@H](C/C=C/C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)N(C)C2=O)c2ccccc21
InChIKey: TXCVCQMUCABDIS-HSNUYATMSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 967.27, ALogP 5.27, HBA 9, HBD 6, PSA 211.28, QED 0.12
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CO
InChIKey: DOBSCEYVFQNYML-UXMRNZNESA-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 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 542.68, ALogP 2.86, HBA 8, HBD 1, PSA 85.27, QED 0.46
Compound (SMILES): CC1CCN(c2nc(C(C)(C)C)ccc2CNC(=O)C(C)c2ccc3c(c2)CCC3)CC1
InChIKey: NVLMIHWURQQJIL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 433.64, ALogP 5.52, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc12
InChIKey: AJRCLMPWGDSGSC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 catalytic activity using supercoiled pRYG DNA as substrate measured after 45 mins in presence of ATP by agarose gel electrophoresis
Measurement: IC50 = 15450 nM (pChEMBL 4.809999942779541)
Descriptors: MW 445.42, ALogP 5.28, HBA 4, HBD 1, PSA 76.38, QED 0.46
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(O)ccc1O
InChIKey: MHGLQLCXTHMXTL-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 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 365.23, ALogP 4.39, HBA 3, HBD 3, PSA 69.56, QED 0.55
Compound (SMILES): CC[C@@]12C=C(CNC(=S)NC(=O)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: SJBZNXLQOHWAEQ-NAKRPHOHSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 64240 nM (pChEMBL 4.190000057220459)
Descriptors: MW 470.64, ALogP 4.89, HBA 4, HBD 2, PSA 49.3, QED 0.53
Compound (SMILES): Cc1nn(C2CCOCC2)c2ncc(C(=O)c3ccccc3O)cc12
InChIKey: PBXQBODTEDBCDC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.38, ALogP 3.03, HBA 6, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCS(N)(=O)=O)C4)C3)cnc12
InChIKey: JNVDHPRSSPTENB-SJORKVTESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 552.53, ALogP 3.49, HBA 8, HBD 1, PSA 110.24, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(=O)/C=C/c3nc4ccccc4[nH]3)c(-c3ccccc3)c2c1
InChIKey: DSQQKMMDIXQMNZ-BUHFOSPRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 405.46, ALogP 5.28, HBA 3, HBD 2, PSA 78.61, QED 0.32
Compound (SMILES): Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(CCc4ccccc4)cn23)ccc1C(=O)NC1CC1
InChIKey: ITEAZDFCHHPKPZ-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 507.56, ALogP 5.75, HBA 5, HBD 2, PSA 71.32, QED 0.3
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(COc2nc(Cl)nc(N3CCCCC3)n2)nn1
InChIKey: HNEPTWGLGJYBQA-IBGZPJMESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.96, ALogP 3.12, HBA 10, HBD 1, PSA 123.94, QED 0.37
Compound (SMILES): C[C@H](CCCNC(C)(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: DTYMUTMYVUGDAB-ISCVFUHISA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.79, ALogP 6.73, HBA 3, HBD 3, PSA 52.49, QED 0.31
Compound (SMILES): N[C@]1(C(=O)O)[C@@H](CCCB(O)O)C[C@H]2CNC[C@H]21
InChIKey: CXYOEFDCCYWUNJ-WYOJIJJFSA-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 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 256.11
Compound (SMILES): Cl.O=C(NCCc1c[nH]cn1)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: KUVJAGOTHBHAOZ-JMAPEOGHSA-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 551.65, ALogP 3.77, HBA 5, HBD 3, PSA 116.42, QED 0.25
Compound (SMILES): COc1cccc(CN2CCc3cc(-c4ccc5[nH]ncc5c4)ccc3C2=O)c1
InChIKey: XTPHWCDWCWGAAN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 2062 nM (pChEMBL 5.690000057220459)
Descriptors: MW 383.45, ALogP 4.44, HBA 3, HBD 1, PSA 58.22, QED 0.57
Compound (SMILES): CC(O)(C#Cc1ccc(N2CCOCC2)c(Nc2ccnc(N)n2)c1)c1nccs1
InChIKey: VCUYMRXFDJRYRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 422.51, ALogP 2.35, HBA 9, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2c(F)cccc12
InChIKey: IGSJDSBITWLUTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 523.61, ALogP 2.54, HBA 8, HBD 1, PSA 96.77, QED 0.43
Compound (SMILES): Nc1nc2[nH]c(CCCSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: AVVUJZMZPKPMOO-HNNXBMFYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 473.51, ALogP 1.61, HBA 7, HBD 6, PSA 191.26, QED 0.18
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N1CCC(C)CC1
InChIKey: SDGZTJSLOLMGCH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 460.36, ALogP 5.72, HBA 6, HBD 1, PSA 75.55, QED 0.5
Compound (SMILES): CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cccc4ncccc34)n2)CC1
InChIKey: JNDNJMYZHYPZGD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 555.69, ALogP 6.29, HBA 10, HBD 1, PSA 106.02, QED 0.25
Compound (SMILES): O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccc(-c2ccccc2)cc1)NCc1ccccc1
InChIKey: NGUAIHUUBCVZQW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of human Cav3.3 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 602.85, ALogP 8.61, HBA 5, HBD 1, PSA 47.94, QED 0.17
Compound (SMILES): CC(C)CCN1CC(=O)N(C)c2cnc(Nc3ccc(O)c(F)c3)nc21
InChIKey: DQKBXSPQZBCQMB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of full length human GST-tagged RSK2 using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 359.41, ALogP 2.89, HBA 6, HBD 2, PSA 81.59, QED 0.8
Compound (SMILES): CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21
InChIKey: DDJBEYRDSUCNLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 515.62, ALogP 3.8, HBA 8, HBD 2, PSA 102.93, QED 0.51
Compound (SMILES): Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3ccc(C(C)C)cc3)cc2oc1=O
InChIKey: RHKXWWKIJOJNMM-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 = 117.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 488.54, ALogP 4.1, HBA 7, HBD 2, PSA 110.77, QED 0.36
Compound (SMILES): CCN1CCN(Cc2ccc3oc(-c4cccc(-c5ccccc5)c4C)cc(=O)c3c2)CC1
InChIKey: VYSAAYFJFDQGAN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 5.57, HBA 4, HBD 0, PSA 36.69, QED 0.41
Compound (SMILES): N#CCCCn1c(Cn2c(=O)n(-c3ncco3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: ORXXHSLMIYLEAZ-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 432.87, ALogP 4.14, HBA 8, HBD 0, PSA 94.57, QED 0.38
Compound (SMILES): O=C(CO)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIKey: JCSZXBIMTCZGOX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 520.64, ALogP 4.71, HBA 10, HBD 2, PSA 113.36, QED 0.34
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1ccc(NS(C)(=O)=O)cc1-3
InChIKey: AMDADTMHUSETIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 356.49, ALogP 3.59, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C(CF)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: FMRRASZIMGUHCR-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 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 402.38, ALogP 4.11, HBA 3, HBD 3, PSA 82.8, QED 0.41
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C(=O)N1Cc1ccccc1
InChIKey: UYOSJOUKQSGIHA-VWNXMTODSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 425.46, ALogP 4.79, HBA 2, HBD 1, PSA 56.41, QED 0.48
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)Nc1ccc(F)cc1-c1ccccc1)C2
InChIKey: VMRVZDOCRVNUDB-BCDXTJNWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 354.43, ALogP 4.67, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccccc3Cl)CC2)c(=O)c2ccccc12
InChIKey: YTCWCXBDZAGXAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 512.01, ALogP 2.44, HBA 8, HBD 1, PSA 96.77, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1cc(Br)ccn1
InChIKey: CPQPLJPWRQGPBK-OAHLLOKOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Assay B: Example compounds as described herein were dispensed with an acoustic liquid handler, Echo 550 (Labcyte) to a maximum volume of 50 nl per well in a 384 well plate. DHODH enzyme assays were performed with 4 nM recombinant human DHODH (purified essentially as described by Walse et. al., Biochemistry, 47, 8929-8936 (2008)). The reaction mixture consisted of 2 mM DL-dihydroorotic acid (#D7003, Sigma-Aldrich), 100 μM 3,4-dimethoxy-5-methyl-p-benzoquinone (#D9150, Sigma-Aldrich), and 200 μM 2,6-dichlorophenolindophenol sodium salt (DCIP) (#D1878, Sigma-Aldrich) in enzyme buffer (50 mM Tris-HCl pH 8.0, 0.1% Triton X-100, 150 mM KCl) in a final volume of 50 μl per well. A stock solution of 80 mM DCIP was prepared in DMSO just before use. Loss in absorbance by chromogen DCIP was measured at 595 nm at RT every 2 min for an hour with a plate reader (Envision, Perkin Elmer).
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 415.27, ALogP 3.98, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(OCc3ccccc3Cl)cc2o1
InChIKey: IFXQTEMFZNKQPT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 430.84, ALogP 5.8, HBA 5, HBD 0, PSA 69.65, QED 0.34
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCN(C)CC3)c(OCC(=O)O)c2)n1
InChIKey: HDDJGLQYFZACAI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 542.62, ALogP 1.87, HBA 11, HBD 4, PSA 161.91, QED 0.28
Compound (SMILES): O=C1C=C(c2cccnc2)C(=O)c2c(CCNS(=O)(=O)c3ccccc3)c[nH]c21
InChIKey: IQMCEENRPYLSKQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 407.45, ALogP 2.39, HBA 5, HBD 2, PSA 108.99, QED 0.65
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIKey: OZYUZRYSLNMCRL-XIKOKIGWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 350.42, ALogP 2.85, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIKey: KHRJNSMYBNDMTF-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 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 418.43, ALogP 0.84, HBA 6, HBD 1, PSA 143.92, QED 0.58
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)n2)cc1
InChIKey: LRWGLPDQVPGIPV-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 507.6, ALogP 4.4, HBA 9, HBD 2, PSA 123.17, QED 0.18
Compound (SMILES): COc1ccc([C@@]2(C34CC5CC(CC(O)(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: NYXCEDBEACLWMP-SCJBTZFISA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 369.47, ALogP 2.01, HBA 5, HBD 2, PSA 88.15, QED 0.85
Compound (SMILES): NC1(C(=O)O)CC2(CNC2)CC1CCCB(O)O
InChIKey: NVZVPVLKMMZALE-UHFFFAOYSA-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 256.11
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NCC(=O)N1CCOCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YMSFTLVYZDKPAK-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 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 and measured for 10 mins by FRET assay
Measurement: Ki = 127.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 571.66, ALogP 2.77, HBA 6, HBD 2, PSA 99.18, QED 0.41
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)NCCc1ccccc1
InChIKey: QGGUZCHPVXJPCP-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.8, ALogP 3.2, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: HAIDQSKDSFANTR-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.51, ALogP 2.85, HBA 8, HBD 2, PSA 124.27, QED 0.32
Compound (SMILES): N#CN1CC[C@H](OCc2ccc(-c3ccccc3)cc2)C1
InChIKey: KIUBKYHEXRZYKC-SFHVURJKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 278.36, ALogP 3.43, HBA 3, HBD 0, PSA 36.26, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccc(F)cc3)cc2)cc1
InChIKey: DFVWARFCLSGHTK-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 511.58, ALogP 2.86, HBA 5, HBD 2, PSA 118.8, QED 0.46
Compound (SMILES): CNC(=O)c1cc(C(=O)NC)c(=O)n(Cc2ccccc2)c1
InChIKey: DANLNXYNIAMHCE-UHFFFAOYSA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 299.33, ALogP 0.62, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): CC(C)N(C(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: CLEDVPXGVTYVTP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.34, ALogP 3.88, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2cnccn2)no1)NO
InChIKey: LTYSLAIMYZKRMR-WBVHZDCISA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 440.5, ALogP 2.67, HBA 8, HBD 2, PSA 134.34, QED 0.5
Compound (SMILES): COc1ccc(CNc2ncnc3c2ccc2nnn(C)c23)cc1F
InChIKey: UBXVWDACJYTUQR-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 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 338.35, ALogP 2.67, HBA 7, HBD 1, PSA 77.75, QED 0.62
Compound (SMILES): N#Cc1cnc(-c2cnc3[nH]ccc3c2)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(F)c1
InChIKey: WHKNAESTUDYHFE-PMACEKPBSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 411.44, ALogP 3.5, HBA 6, HBD 1, PSA 84.73, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccc(Cl)cc2)cc1OC
InChIKey: QXGBJJBYBGQCBO-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.99, ALogP 4.11, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): CCN(C(=O)N1CCC(C(=O)c2ccc3ncn(C)c3c2)CC1)c1ccc(C(=O)O)cc1
InChIKey: RGDWKTYYFMMDGT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human GST-tagged tankyrase 1 autophosphorylation by ELISA
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 434.5, ALogP 3.81, HBA 5, HBD 1, PSA 95.74, QED 0.62
Compound (SMILES): C/C(=C\C1CC1N)c1ccccc1
InChIKey: PSRWGFCUKGCJPM-VQHVLOKHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 173.26, ALogP 2.44, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): O=C(CCCCCCCCCc1ccccc1)O[C@@H](CBr)COP(=O)(O)O
InChIKey: IHTMTVSBHMPLJC-SFHVURJKSA-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 465.32, ALogP 4.77, HBA 4, HBD 2, PSA 93.06, QED 0.17
Compound (SMILES): c1cn2cc(-c3cnc4cc[nH]c4n3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: YOPSHVHBLGMPGU-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 467.54, ALogP 2.93, HBA 9, HBD 2, PSA 99.5, QED 0.41
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(C(F)F)c1F)C(F)(F)F
InChIKey: JNEUDLAVCJEDDA-AWEZNQCLSA-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 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 632.65, ALogP 4.49, HBA 7, HBD 3, PSA 128.7, QED 0.3
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC[C@@H](F)C[C@@H]2C)c(Cl)c1Cl)C(F)(F)F
InChIKey: USDMFVQYIFPILC-RWMBFGLXSA-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 663.54, ALogP 4.81, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1
InChIKey: ODJZGQFXLXQHJA-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 452.33, ALogP 1.69, HBA 4, HBD 1, PSA 100.78, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: DZUASHXNVPGLHZ-VNFDYCTQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase His-tagged p51 heterodimerization with HIV-1 reverse transcriptase p66 incubated for 16 hrs by ELISA
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 978.07, ALogP -6.79, HBA 17, HBD 14, PSA 451.27, QED 0.08
Compound (SMILES): Cn1c(-c2ncc(-c3ccccc3)o2)cc2sccc21
InChIKey: YSHULZMDQKBKRD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.35, ALogP 4.56, HBA 4, HBD 0, PSA 30.96, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cc[nH]c1
InChIKey: BHDLVEFAIBKKDJ-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 = 449.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 322.37, ALogP 3.22, HBA 5, HBD 2, PSA 71.94, QED 0.73
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@]3(O)CCNC[C@H]3O)nc12
InChIKey: MPYUSOZKKCEWKM-UTKZUKDTSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 396.5, ALogP 1.92, HBA 8, HBD 5, PSA 106.74, QED 0.41
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc5c(c4)OCO5)c(C)c3c2)CC1
InChIKey: KHPAKZBEZQECBS-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 = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.52, ALogP 4.27, HBA 4, HBD 2, PSA 49.52, QED 0.68
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2nonc2c1
InChIKey: SSJWKWGQPFJSSE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity at recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 by isothermal titration calorimetry
Measurement: Kd = 125.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 365.78, ALogP 4.99, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCCCN(C)C)n([C@H](C)c1ccccn1)c(=O)n3C
InChIKey: MBTGLUILOPYDGX-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 500.6, ALogP 4.49, HBA 9, HBD 0, PSA 91.21, QED 0.29
Compound (SMILES): Oc1cccc(-c2nnc(Cc3cc4ccccc4[nH]3)o2)c1O
InChIKey: GNHRJFPLVYCRSO-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 307.31, ALogP 3.22, HBA 5, HBD 3, PSA 95.17, QED 0.51
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2cncc3ccccc23)C1
InChIKey: FXINCGSMEJQTMY-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 302.42, ALogP 4.32, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): C[C@@H]1C[C@H]1CNC(=O)[C@@H]1C[C@H]1[C@]12CN(c3ncccn3)C[C@H]1CSC(N)=N2
InChIKey: UKXLLHCQBVONES-MPDRSUQMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.52, ALogP 1.12, HBA 7, HBD 2, PSA 96.5, QED 0.79
Compound (SMILES): COC(=O)C1CCCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)C1
InChIKey: KIGHWMYCRYPNLO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 421.43, ALogP 2.45, HBA 7, HBD 0, PSA 81.5, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)ccc1O
InChIKey: NCAUKTRHFNKPLU-SWIGCEFXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 648.88, ALogP 8.18, HBA 6, HBD 3, PSA 113.29, QED 0.17
Compound (SMILES): O=C(On1nnc2ccccc21)c1c[nH]c2ccccc12
InChIKey: ZUICDDCLDBHMCH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 deacetylation activity (unknown origin) using H3K9Ac ( 4 to 15 residues) as substrate by HPLC analysis
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 278.27, ALogP 2.18, HBA 5, HBD 1, PSA 72.8, QED 0.57
Compound (SMILES): CCN(CC)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: OZWVOBLSVPGTGH-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 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 619.51, ALogP 4.33, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): CCCCc1c(Nc2cccc3c2CCN(C)C3)cnn(C)c1=O
InChIKey: SIDLAJMJLFGVGU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (1) (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.44, ALogP 2.85, HBA 5, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\N
InChIKey: VFICLPBLFKFPOW-DJZKSERTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 2824.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.54, ALogP 4.67, HBA 4, HBD 1, PSA 64.68, QED 0.44
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: ARPJLXJZGILMIN-UHFFFAOYSA-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 by cell titer Glo reagent based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 384.46, ALogP 5.29, HBA 4, HBD 1, PSA 59.06, QED 0.48
Compound (SMILES): CCCCNC(=O)C(C)(C)Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1
InChIKey: ZMCLBUHDJXZASC-NVQSTNCTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 459.59, ALogP 6.8, HBA 5, HBD 1, PSA 72.28, QED 0.24
Compound (SMILES): CC(C)n1c(=O)sn(CCc2ccccc2)c1=O
InChIKey: YWDUHMQLSBNQFA-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.35, ALogP 1.9, HBA 5, HBD 0, PSA 44, QED 0.85
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCC4CCOCC4)s3)C2)cc1
InChIKey: XPTUNGFRXJHQJG-HXUWFJFHSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.66, ALogP 4.5, HBA 7, HBD 2, PSA 83.56, QED 0.42
Compound (SMILES): C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H](O)CCl)c3ccccc23)NC1=O
InChIKey: DFIBTJXEVPMOBW-CFTAYRILSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1064.72
Compound (SMILES): CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)C4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12
InChIKey: XETHJOZXBVWLLM-OEMJFCHDSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 708.72, ALogP 6.25, HBA 12, HBD 8, PSA 214.44, QED 0.08
Compound (SMILES): N#CCC(=O)N1CC=C(c2cccc3nc(NC(=O)C4CC4)nn23)CC1
InChIKey: IOEFLIHBEXZAFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 350.38, ALogP 1.61, HBA 6, HBD 1, PSA 103.39, QED 0.9
Compound (SMILES): O=C(Nc1ncc(-c2ccccc2)s1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: FLTDSTBWKYBFSI-UHFFFAOYSA-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 by cell titer Glo reagent based assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 384.46, ALogP 5.29, HBA 4, HBD 1, PSA 59.06, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)cc1
InChIKey: XBWNRHYUEDLQBP-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 74600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 301.73, ALogP 2.92, HBA 3, HBD 1, PSA 69.39, QED 0.95
Compound (SMILES): CCCOc1cc([C@](O)(CCN(C)C)[C@H](c2cccc(C)c2)c2cc3cc(Br)ccc3nc2OC)cc(OC)n1
InChIKey: QMRYMJHDLXNBRO-XLJNKUFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.58, ALogP 6.48, HBA 7, HBD 1, PSA 76.94, QED 0.2
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CC5(CCOCC5)C4)cc3)c2n1
InChIKey: QWDPLTNITSUDPA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.53, ALogP 4.63, HBA 7, HBD 2, PSA 83.37, QED 0.41
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)C#N)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: YIJASKHSLJFFRO-LBPRGKRZSA-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 658.53, ALogP 5.2, HBA 7, HBD 2, PSA 132.26, QED 0.38
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Oc2ccccc2)cc1
InChIKey: YWYSSOKJGYXYIM-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.48, ALogP 4.73, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): COc1ccccc1C1=CC(=O)c2[nH]cc(CCNC(=O)OC(C)(C)C)c2C1=O
InChIKey: FAAHWBKZRRWEBM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 396.44, ALogP 3.55, HBA 5, HBD 2, PSA 97.49, QED 0.81
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCOC)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIKey: GZJPFVGFRGYSAO-ACJLOTCBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.43, ALogP 2.34, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): COc1ccc(C(=O)N2CC(C)N(C(=O)c3ccc(OC)cc3F)CC2C)c(F)c1
InChIKey: LQHUQBHLQNAXKK-UHFFFAOYSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 418.44, ALogP 3.36, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3cnccc3n2)c1
InChIKey: LQLAPLUTFQMVFG-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Lactate Excretion Assays: Parasite cultures were seeded in 96-well plates (1% hematocrit, 1-2% starting parasitemia, 100 μL total volume) with varying concentrations of the test compounds in a final concentration of 0.1% DMSO. Plates were cultured for 48 hours before harvesting the culture medium for LC-MS analysis. At harvest, thin smears were taken and examined microscopically to observe any alterations in parasite morphology.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 479.54, ALogP 4.73, HBA 7, HBD 3, PSA 117.71, QED 0.29
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)nn1-c1ccc(F)cc1
InChIKey: QVGYRVJMENXXAI-VWLOTQADSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 576.71, ALogP 6.21, HBA 6, HBD 2, PSA 94.48, QED 0.27
Compound (SMILES): CCN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: QDLQWVBUGGQYHL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 388.37, ALogP 3.04, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): COc1cc(C(=O)NOCCCCCC(=O)NO)cc(OC)c1OC
InChIKey: WSFZAZKSARVIJQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 356.38, ALogP 1.44, HBA 7, HBD 3, PSA 115.35, QED 0.31