lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCCCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO
InChIKey: NKIHQAYZTNJYNF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal GST-tagged HDAC2 (1 to 488 residues) expressed in baculovirus infected sf21 cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorimetry assay
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 486.06, ALogP 5.71, HBA 4, HBD 3, PSA 81.67, QED 0.19
Compound (SMILES): COc1cc2c(cc1O)C(c1c(Cl)cccc1Cl)CN(C)CC2
InChIKey: NMKSECCQSQUWGT-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from dopamine D5 receptor (unknown origin)
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 352.26, ALogP 4.33, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1
InChIKey: QATVMRWJEDPWIC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 309.28, ALogP 1.81, HBA 3, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CC[C@@H](c2ccccc2)C1
InChIKey: LABAXFOIJDVUCD-QGZVFWFLSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.84, ALogP 3.86, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)O)c1OCCc1cc(-c2ccc3c(c2)[C@H](N)CO3)cc(C(C)C)c1
InChIKey: RMBUAWJTXKFYEO-XMMPIXPASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of N-terminal human plasma F11a catalytic domain expressed in Escherichia coli strain BL21(DE3) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 431.53, ALogP 5.5, HBA 4, HBD 2, PSA 81.78, QED 0.52
Compound (SMILES): Cc1coc(C(=O)CCCCC[C@H](NC(=O)C2CCN(C)CC2)c2ncc(-c3ccc(F)cc3)[nH]2)n1
InChIKey: UPTHKGNCOWCZQD-QFIPXVFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.6, ALogP 4.84, HBA 6, HBD 2, PSA 104.12, QED 0.29
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)c4cccc(NC(=O)OCc5ccccc5)c4)c4ccccc4)n3)cc2)cc1
InChIKey: TXYDASDSSQCXAM-DUAROTRBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1b replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 760.89, ALogP 9.07, HBA 6, HBD 4, PSA 145.52, QED 0.09
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2ccc(Cl)cn12
InChIKey: HLDHQIOVGJCOFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor (unknown origin) by calcium-dye based FLIPR assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 441.99, ALogP 3.97, HBA 7, HBD 0, PSA 45.78, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(NCc1ccccc1)C1CCCN(O)C1=O
InChIKey: ZRGOVAHUIMPWHY-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 in wild-type human LN319 cells incubated for 5 days by crystal violet staining based spectrophotometry
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.4, ALogP 2.91, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: WYKMWZDXNRNMFC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to adrenergic alpha2A receptor (unknown origin)
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 492.5, ALogP 5.79, HBA 5, HBD 2, PSA 80.04, QED 0.37
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCCCC2)c2ccccc2n(C)c1=O
InChIKey: XLZIGNHVEZZVFI-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS1 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.49, ALogP 5.84, HBA 4, HBD 0, PSA 45.55, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)cc1
InChIKey: NPFDATLLJCMHGN-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 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 426.48, ALogP 5.36, HBA 7, HBD 2, PSA 104.34, QED 0.46
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCS[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: YGFUOBBTHVRKKB-NRFANRHFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 449.52, ALogP 3.19, HBA 8, HBD 0, PSA 81.73, QED 0.47
Compound (SMILES): COc1nn(-c2cccnc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: KHIKMRTUDHIHMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK293T cells assessed as reduction in T848 autophosphorylation incubated for 1 hr by MSD assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.43, ALogP 2.76, HBA 9, HBD 1, PSA 112.64, QED 0.53
Compound (SMILES): O=S(=O)(CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)N1CCC1
InChIKey: NEDJIAIWKAUPNC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 24 hrs by UV-spectrophotometry
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 463.29, ALogP 1.67, HBA 8, HBD 3, PSA 132.95, QED 0.24
Compound (SMILES): CCN(C(=O)c1ccc(C(=O)NO)cc1)c1cccc(C(C)(C)C)c1
InChIKey: JSCVKEPGGJIXFQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 substrate incubated for 5 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.42, ALogP 3.77, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5cn[nH]c5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PLWQRLAFMYHQGR-OGICNVKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 560.7, ALogP 5.53, HBA 6, HBD 2, PSA 83.5, QED 0.28
Compound (SMILES): COc1cccc2nn(CCCCN3CCN(c4cccc5sccc45)CC3)c(=O)n12
InChIKey: GIBQHBGCKQERBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor (unknown origin) by calcium-dye based FLIPR assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.57, ALogP 3.32, HBA 8, HBD 0, PSA 55.01, QED 0.42
Compound (SMILES): O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)NC1CCCC1
InChIKey: KPLFNPGYGFFUAH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 496.57, ALogP 4.75, HBA 7, HBD 3, PSA 114.05, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C2CCOC2)CC3)c1
InChIKey: HNFXFISXXNEMAC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 567.69, ALogP 4.72, HBA 8, HBD 3, PSA 117.29, QED 0.28
Compound (SMILES): CN(C)c1cccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: YABMCGDSWHGWPW-BPSUTHQGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 613.8, ALogP 6.88, HBA 6, HBD 1, PSA 58.06, QED 0.21
Compound (SMILES): Cc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: JJSWXDOYYGJHPA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 444.54, ALogP 3.85, HBA 7, HBD 2, PSA 84.83, QED 0.63
Compound (SMILES): COC(=O)C1=C(c2cc(Br)c(O)c(Br)c2)C(=O)[C@](c2ccc(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)C1=O
InChIKey: KKPOUVYARLBMAD-VWLOTQADSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ICL assessed as reduction in glyoxylate phenylhydrazone formation using M threo-DL(+)isocitrate as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 824.89, ALogP 6.68, HBA 7, HBD 3, PSA 121.13, QED 0.15
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3c(F)cnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: UJKYDCHTPZHTEW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 2523 nM (pChEMBL 5.599999904632568)
Descriptors: MW 490.42, ALogP 4.87, HBA 7, HBD 2, PSA 111.19, QED 0.34
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ncc(-c3ccc(F)cn3)n2)c1
InChIKey: JCFJSYCJOIPVJT-NRFANRHFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 448.46, ALogP 2.26, HBA 9, HBD 0, PSA 103.85, QED 0.46
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc(N)cc1-3
InChIKey: URQQQDVXUYDCNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 250.34, ALogP 3.02, HBA 2, HBD 1, PSA 29.26, QED 0.73
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCO)C4)C3)cnc12
InChIKey: UBZROAHRNZQUNE-SJORKVTESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 489.45, ALogP 4.19, HBA 7, HBD 1, PSA 70.31, QED 0.56
Compound (SMILES): COCCN(CCOC)C(=O)C(=O)CCc1ccc(Cl)cc1
InChIKey: LPBUVDASUNKTJW-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.81, ALogP 1.96, HBA 4, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): O=C1c2cc(C(F)(F)F)ccc2NC12CCN(CC1CCOCC1)CC2
InChIKey: KITLXTFYYJRLIH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 368.4, ALogP 3.57, HBA 4, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CN(C)[C@@H]1CCc2c(cccc2-c2ccccc2)C1
InChIKey: DRTSNTOTLTVTDJ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 251.37, ALogP 3.77, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)c1
InChIKey: QBLXKDDYNLAVJN-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 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 368.4, ALogP 3.97, HBA 6, HBD 2, PSA 95.11, QED 0.57
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC(c2ccccc2)(c2ccccc2)CO1.[I-]
InChIKey: SIICBLVGFCTWSA-FSRHSHDFSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): O=C(/C=C/c1nccs1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: XLAUAZVKUUDLRY-OWOJBTEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 292.27, ALogP 2.36, HBA 7, HBD 2, PSA 113.56, QED 0.29
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc([C@H]4C[C@H](C(=O)O)C4)o3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: XFHHIVHARPRKCG-DRZSPHRISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgammat transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 639.51, ALogP 6.32, HBA 8, HBD 2, PSA 135.28, QED 0.28
Compound (SMILES): COC(=O)Nc1ccc(-c2c(OC3CCN(C)CC3)nc3c(-c4ccc(OC)c(OC)c4)cnn3c2N)cc1
InChIKey: UKYJKXMPIDEQFF-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET V804M mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 532.6, ALogP 4.31, HBA 10, HBD 2, PSA 125.47, QED 0.36
Compound (SMILES): O=C(NCCCCCN1CCC(Cc2ccccc2)CC1)c1ccc(CO[N+](=O)[O-])cc1
InChIKey: LRYVJKWRDDRFKF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor (unknown origin) incubated for 1 hr in presence of (+)SKF10047 by liquid scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.56, ALogP 4.25, HBA 5, HBD 1, PSA 84.71, QED 0.3
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-n5cccc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: USDYJEWGRKIPSJ-LMUOQGPPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki < 0.169 nM (pChEMBL 9.772000312805176)
Descriptors: MW 559.71, ALogP 5.93, HBA 6, HBD 1, PSA 59.75, QED 0.27
Compound (SMILES): Nc1nc(N2CCC(CNC(=O)CCN3C(=O)c4ccccc4S3(=O)=O)CC2)nc2sc(-c3ccco3)nc12
InChIKey: PMUTYNGFYXBVDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241383 from human A2AR expressed in CHO cells by competitive binding assay
Measurement: Ki = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 567.65, ALogP 2.5, HBA 11, HBD 2, PSA 164.62, QED 0.34
Compound (SMILES): NCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MWGXBNQATXEQSB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from Galphai2/Gbeta1gamma2-coupled human recombinant H3R expressed in baculovirus infected Sf9 insect cell membranes measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N[C@@H](C(F)F)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: WLDKJYDPGYMYML-NEKKKOKASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Factor XIa assay : The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or thrombin, can be determined using a relevant purified serine protease, respectively, and an appropriate synthetic substrate. The rate of hydrolysis of the chromogenic or fluorogenic substrate by the relevant serine protease was measured both in the absence and presence of compounds of the present invention. Hydrolysis of the substrate resulted in the release of pNA (para nitroaniline), which was monitored spectrophotometrically by measuring the increase in absorbance at 405 nm, or the release of AMC (amino methylcoumarin), which was monitored spectrofluorometrically by measuring the increase in emission at 460 nm with excitation at 380 nm. A decrease in the rate of absorbance or fluorescence change in the presence of inhibitor is indicative of enzyme inhibition. Such methods are known to one skilled in the art. The results of this assay are expressed as the inhibitory constant, Ki.Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Baker or Fisher Scientific). Determinations were made using purified human Factor XIa at a final concentration of 25-200 pM (Haematologic Technologies) and the synthetic substrate S-2366 (pyroGlu-Pro-Arg-pNA; CHROMOGENIX or AnaSpec) at a concentration of 0.0002-0.001 M.
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 612.04, ALogP 5.37, HBA 9, HBD 4, PSA 151.74, QED 0.21
Compound (SMILES): CC(C)n1c(=O)sn(Cc2ccccc2)c1=O
InChIKey: AWGGYLXDARKEFN-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 250.32, ALogP 1.7, HBA 5, HBD 0, PSA 44, QED 0.83
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C[C@@H]1CNCCO1
InChIKey: VUGIWFWUHWWOHW-TVRCVXMWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 in human RKO cells transfected with p53 luciferase reporter vector assessed as increase in p53-dependent luciferase activity measured after 18 hrs by BrightGlo luciferase assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 482.01, ALogP 3.96, HBA 6, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: CHZMNTOWTCRUDZ-LFYBBSHMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 375.43, ALogP 3.06, HBA 6, HBD 4, PSA 127.15, QED 0.31
Compound (SMILES): O=C(CC12CCC(C(=O)O)(CC1)CC2)N1CCc2c(n(Cc3ccc(F)cc3F)c3ncccc23)C1
InChIKey: YMPSAXHPZCEERN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of LysoPLD activity of ATX in human plasma assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 493.55, ALogP 5.06, HBA 4, HBD 1, PSA 75.43, QED 0.54
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3cc(Br)ccc3[nH]2)c1
InChIKey: ARKQKAXOPDVGJQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.42, ALogP 5.24, HBA 5, HBD 3, PSA 86.88, QED 0.35
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1nccs1
InChIKey: KTGUIEHXLIACCD-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 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.41, ALogP 3.34, HBA 7, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): Cc1ccc(Cn2c(=O)sn(-c3c(C)noc3C)c2=O)cc1
InChIKey: IEEBOTYEXUTUTR-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) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 317.37, ALogP 2.02, HBA 7, HBD 0, PSA 70.03, QED 0.74
Compound (SMILES): CSc1nc2ccccc2n1-c1csc2nc(-c3ccccc3)cn12
InChIKey: QJCVPHDBRFNIPW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 362.48, ALogP 5.12, HBA 6, HBD 0, PSA 35.12, QED 0.42
Compound (SMILES): N#Cc1ccc2c(c1)CN(c1cccnc1)C2=O
InChIKey: UDYMRAJOTAPFBC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 235.25, ALogP 2.11, HBA 3, HBD 0, PSA 56.99, QED 0.76
Compound (SMILES): CC(C)(CCc1cccc(O)c1)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.Cl
InChIKey: QZZQNYSUVCVWOK-FERBBOLQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.45, ALogP 2.46, HBA 6, HBD 5, PSA 111.05, QED 0.5
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(CNc2ccc(CC(=O)O)cc2)cc1
InChIKey: YJUOHLGICXBDCL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPAR-delta LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 525.43, ALogP 7.59, HBA 5, HBD 2, PSA 84.59, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: JLKIRNHYVBTJRT-BPSUTHQGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 627.78, ALogP 6.77, HBA 6, HBD 2, PSA 83.92, QED 0.2
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCOc2ccc(-c3nccs3)cc2)C1
InChIKey: KMXFISMMVQHBPO-RUZDIDTESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 receptor expressed in CHOK1 cell membranes incubated for 2 hrs by radiolabeled ligand binding assay
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 483.64, ALogP 4.98, HBA 5, HBD 1, PSA 68.45, QED 0.36
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: TUEDKFNMSFNCII-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 478.3, ALogP 2.57, HBA 5, HBD 3, PSA 138.64, QED 0.35
Compound (SMILES): C#CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: KOPOYDUMMWHQPD-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 338.41, ALogP 1.6, HBA 3, HBD 3, PSA 91.22, QED 0.74
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccncc3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: HDLCAAPRCRFECO-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.43, ALogP 5.01, HBA 6, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): CC(C)OC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: NFCFHEGXJIEMJT-YNOUUVCRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 624.81, ALogP 2.65, HBA 10, HBD 3, PSA 158.18, QED 0.2
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YQCITMCDBLAPKT-GXUZKUJRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 648.16, ALogP 6.59, HBA 5, HBD 5, PSA 138.56, QED 0.07
Compound (SMILES): CCN(CC)CCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: YCCFNCZDHHUZDS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-stimulated IDO1 in human HeLa cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.76, HBA 4, HBD 1, PSA 66.06, QED 0.89
Compound (SMILES): OCCCNc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: UEEVVMWPAYHEIR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 322.36, ALogP 3.42, HBA 5, HBD 2, PSA 63.61, QED 0.7
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: YVSAFCCYZKPWGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 220.24, ALogP 2.5, HBA 3, HBD 1, PSA 65.36, QED 0.68
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cn1
InChIKey: HPLJDKBLEAGQEQ-NSCUHMNNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 66200 nM (pChEMBL 4.179999828338623)
Descriptors: MW 289.25, ALogP 1.64, HBA 7, HBD 2, PSA 118.49, QED 0.29
Compound (SMILES): O=C1OC(c2ccccc2)Nc2ccccc21
InChIKey: LRICLHSLMATMQM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 225.25, ALogP 2.97, HBA 3, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COc1cc(CN2CC(O)C2)ccc1OCC(O)CN1CCC(O)CC1
InChIKey: DIAFMCNSNKUJTF-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus NS2B-NS3 protease using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 70 secs by fluorophotometric analysis
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 366.46, ALogP 0.07, HBA 7, HBD 3, PSA 85.63, QED 0.6
Compound (SMILES): CC1c2cc(Cl)ccc2C(=O)N1c1cccnc1
InChIKey: LBAYYEPKACVOCQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 258.71, ALogP 3.46, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): C[N+](C)(C)CC1COCC(c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: OQSMQUHQJAWCTB-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCNCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: DXASFIGPOLGSCF-UHFFFAOYSA-M
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-UR-PI294 from Galphai2/Gbeta1gamma2-coupled human recombinant H3R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 430.62, ALogP 4.33, HBA 3, HBD 2, PSA 47.83, QED 0.27
Compound (SMILES): N#Cc1ccccc1Nc1nc2ccc(-c3ccc(NC(=O)CC(F)(F)F)cc3)cn2n1
InChIKey: TUDKYWCYWGTBJX-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 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 436.4, ALogP 4.9, HBA 6, HBD 2, PSA 95.11, QED 0.46
Compound (SMILES): CC(O)CN1CCC2(CCN(CC[S+]([O-])C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1
InChIKey: IDDVNJZVTRKKQW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 476.63, ALogP 3.97, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): Cc1noc(C)c1-n1sc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIKey: UFRRVBCGNUSOBK-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) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 372.23, ALogP 3.02, HBA 7, HBD 0, PSA 70.03, QED 0.71
Compound (SMILES): O=C(Nc1ccc(SC(F)(F)F)c(Cl)c1)c1ccc(CN2CCCCC2)cc1
InChIKey: WPWIBAJORWQXGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculovirus infected insect cell microsomes using vivid BOMF as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.91, ALogP 6.19, HBA 3, HBD 1, PSA 32.34, QED 0.58
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-AVGNSLFASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 663.54, ALogP 4.81, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): CC(C)(C)CNCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: VEOLSQVPTKSVQG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-stimulated IDO1 in human HeLa cells
Measurement: EC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 337.42, ALogP 3.05, HBA 4, HBD 2, PSA 74.85, QED 0.82
Compound (SMILES): COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ncc(C(F)(F)F)cc2F)C1
InChIKey: UPFABNWBCSMOPR-JTQLQIEISA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in human HEK cells assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 544.45, ALogP 4.22, HBA 6, HBD 0, PSA 85.8, QED 0.51
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@@H]3C[C@@H]4C[C@H]3C[C@@H]4CC#N)c12
InChIKey: KGKZRAAHCZTDQA-NNYUYHANSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 282.35, ALogP 2.6, HBA 3, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CCN(C(=O)C5CCCCC5)CC4)cc(C)nn23)cc1OC
InChIKey: GJKMWGSWTYCUER-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Fluorescence Based Assay: The fluorescence based assay to monitor the activity of human nSMase2 in the presence or absence of potential inhibitors has been described recently. Figuera-Losada, et al. Lysate of cells expressing recombinant nSMase2 is used to catalyze the hydrolysis of sphingomyelin (SM) to ceramide and phosphorylcholine. Phosphorylcholine undergoes dephosphorylation in a reaction catalyzed by alkaline phosphatase (4 U/mL) to produce choline which in turn is oxidized by choline oxidase (0.1 U/mL) to betaine and hydrogen peroxide (H2O2). Hydrogen peroxide is made to react with Amplex red (50 μM) in the presence of horseradish peroxidase (HRP, 1 U/mL) to generate the fluorescent molecule resorufin. Generation of fluorescence is monitored by measuring relative florescence units (RFU) with excitation at 530 nm and emission at 590 nm. Extent of fluorescence is directly proportional to the extent of SM hydrolysis. Substrate stock solution is prepared in 2% Triton X-100 and sonicated for 1 min. Reactions are carried out for 1 h at 37° C. in 100 mM Tris-HCl pH 7.4, 10 mM MgCl2, 0.2% Triton X-100. This assay has been optimized in 384-well format (50 μL total volume per well) under conditions where nSMase2-catalyzed hydrolysis of SM is linear with respect to nSMase2 concentration, time of incubation and SM concentration (FIGS. 3A-3C). The assay has high reliability (Z′=0.8-0.9). It is used for compound screening, IC50 determinations and mode of inhibition studies
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.61, ALogP 4.26, HBA 7, HBD 0, PSA 72.2, QED 0.55
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(C(N)=O)cc4)c(C)c3c2)CC1
InChIKey: IJARTFQPEMMLIZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by gardiquimod stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 390.53, ALogP 3.64, HBA 3, HBD 3, PSA 74.15, QED 0.6
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@](O)(CC)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: ZCDZQESCUOZOOO-SVGVZATMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 509.7, ALogP 3.51, HBA 6, HBD 4, PSA 120.58, QED 0.41
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc3cc[nH]c23)c1=O
InChIKey: YKBANUWUMIGWPE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.41, ALogP 1.63, HBA 4, HBD 3, PSA 95.99, QED 0.64
Compound (SMILES): CN(C)CCCCCSC1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: IYNXGCFEGLGMQK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human Cav3.2 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 576.81, ALogP 8.07, HBA 5, HBD 1, PSA 47.94, QED 0.17
Compound (SMILES): C=C1CC(CI)(c2ccc(F)cc2)OC1=O
InChIKey: FOZKWAUFYAUUMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 332.11, ALogP 2.96, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CCCCCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: RDLRLKRSYAOYCC-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.54, ALogP 2.88, HBA 6, HBD 1, PSA 53.4, QED 0.71
Compound (SMILES): Nc1cccc(C(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIKey: NFGHRHNIQQKEPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 352.42, ALogP 2.81, HBA 4, HBD 2, PSA 103.25, QED 0.56
Compound (SMILES): CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc21
InChIKey: REPCEIPSIPNRSG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 473.58, ALogP 3.73, HBA 8, HBD 1, PSA 77.07, QED 0.6
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: BVMDDGJPMATKHM-WAQYZQTGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 599.69, ALogP 6.15, HBA 5, HBD 5, PSA 138.56, QED 0.09
Compound (SMILES): Cc1scc2c1N(C(=O)CN1CCN(CCCCCCCCCCNC(=O)Cc3ccc4c(c3)C(C)(C)C3=C5C=C6C7=[N+](CCC6OC5CCN34)c3ccc(S(=O)(=O)[O-])cc3C7(C)C)CC1)c1ccccc1NC2=O
InChIKey: IXAIIFCFPQJBJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1054.39
Compound (SMILES): O=c1cc(-c2cc(O)c(O)c(O)c2)c2ccc(O)c(O)c2o1
InChIKey: RMBPKVAAYUHIGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Wistar rat liver using 4-trifluoromethyl benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 90 mins by microplate reader assay
Measurement: IC50 = 1987 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.34
Compound (SMILES): c1ccc(CCCNC2CCc3ccsc3CC2)cc1
InChIKey: RNWBMEUYJXOGEO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 285.46, ALogP 4.22, HBA 2, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): Cc1ccccc1Nc1nc(NC2CC2)ncc1Cl
InChIKey: ZRNBMFSRMMNDAY-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.76, ALogP 3.76, HBA 4, HBD 2, PSA 49.84, QED 0.89
Compound (SMILES): Cc1cc(-c2cn(C)c(=O)c3ccoc23)cc2cn(C3CCNCC3)nc12
InChIKey: ZDDPECPWLZOLGO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by HTRF assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.43, ALogP 3.38, HBA 6, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1ccco1
InChIKey: ACGKVNROJFXVAW-IYACCRBMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.44, ALogP 2.65, HBA 8, HBD 0, PSA 79.6, QED 0.55
Compound (SMILES): Cc1cc(SC2CCC2)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1
InChIKey: LBDNSZFBOIGWRL-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 574.71, ALogP 6.36, HBA 5, HBD 2, PSA 70.13, QED 0.33