lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2n1)c1ccc(F)c(Cl)c1
InChIKey: VJFFXTDRWUNSPP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(OCCC(=O)O)n2)c1C
InChIKey: GKGFPRXJRJCDDW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Activation of human Gal4-fused RXRbeta LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 321.76, ALogP 3.34, HBA 5, HBD 2, PSA 84.34, QED 0.79
Compound (SMILES): NS(=O)(=O)CC(=O)NCCSc1nonc1/C(=N/O)Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: PWUWDNMKGJYTPE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 24 hrs by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 486.43, ALogP 0.97, HBA 9, HBD 4, PSA 172.8, QED 0.08
Compound (SMILES): CC[C@](CO)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: RKFFHZQKHIMLAH-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 392.91, ALogP 3.81, HBA 4, HBD 2, PSA 71.33, QED 0.67
Compound (SMILES): O=C1COC2(CCN(CCc3ccccc3)CC2)CN1c1ccccc1
InChIKey: DHIDSSXNRVGMDP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 350.46, ALogP 3.13, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: LYVVRBXEBODTED-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.35, ALogP 0.39, HBA 4, HBD 2, PSA 117.77, QED 0.84
Compound (SMILES): CNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)OC(C)(C)C)cc1
InChIKey: UGTLDBJIOSYXRR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 365.43, ALogP 3.27, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1ccc(NC(=O)c2cccc3ccccc23)cc1
InChIKey: SUTUNBYJUDPRBZ-WULFHVAMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 8654 nM (pChEMBL 5.059999942779541)
Descriptors: MW 415.45, ALogP 4.68, HBA 5, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccccc4)nn3)cc2)S1
InChIKey: RNPWGOXUYNQYBW-YVLHZVERSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 378.41, ALogP 3.17, HBA 7, HBD 1, PSA 86.11, QED 0.69
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(C)C[C@@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: WYUQBQYXHFALDV-VRAYXWLRSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as increase in Hoechst 33342 accumulation incubated for 30 mins by Hoechst 33342 dye based fluorescence assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 613.75, ALogP 7.17, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): COc1cc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)cc(OC)c1
InChIKey: ZOLGXEOLIHKKHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR (d746-750AA) expressed in baculovirus using FAM-labelled peptide as substrate pre-incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 434.28, ALogP 5.19, HBA 6, HBD 3, PSA 97.4, QED 0.49
Compound (SMILES): COc1ccccc1CN(C)CCCNC(=O)c1cc(O)c(C(=O)NCCCN(C)Cc2ccccc2OC)cc1O
InChIKey: NJSCDTCOFWTQCZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 578.71, ALogP 3.62, HBA 8, HBD 4, PSA 123.6, QED 0.15
Compound (SMILES): COc1cccc(C#CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)c1
InChIKey: KBNIBHPDMAYIOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 0.31, HBA 8, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: XJZURCVUTVOMTM-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Sirt2 as substrate measured at 5 mins interval for 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 565.8, ALogP 7.91, HBA 4, HBD 3, PSA 96.53, QED 0.13
Compound (SMILES): CCOc1c(Cl)cc(-c2nnc(-c3ccc(C(=O)O)cc3)o2)cc1Cl
InChIKey: GAEORWGJDOIUJM-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 379.2, ALogP 4.81, HBA 5, HBD 1, PSA 85.45, QED 0.69
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(F)cn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIKey: NDLADMBXOKVXLV-GXTWGEPZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IFNalpha/IL23-stimulated human Kit225 cells by luciferase reporter assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.43, ALogP 2.04, HBA 9, HBD 3, PSA 118.24, QED 0.41
Compound (SMILES): NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2N)s1
InChIKey: PKNAVBBYRNLJDU-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 495.61, ALogP 2.4, HBA 8, HBD 4, PSA 158.02, QED 0.36
Compound (SMILES): N#CCSc1nc(N)c(C#N)c(-c2ccco2)c1C#N
InChIKey: LIYUZQVCQBZKJF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human A3R expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 281.3, ALogP 2.28, HBA 7, HBD 1, PSA 123.42, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NCc1cncc(C(N)=O)c1
InChIKey: IPXKPFIHNPASKD-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of kinase tracer 178 binding to recombinant human His-tagged DDR2 expressed in baculovirus infected Sf9 cells incubated for 1 hr by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 428.41, ALogP 4.37, HBA 4, HBD 3, PSA 97.11, QED 0.54
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)COC(C)=O
InChIKey: MFIBXOBOSOKFSC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system after 1 hr by kinase tracer 199 based TR-FRET assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 432.84, ALogP 4.07, HBA 7, HBD 2, PSA 102.44, QED 0.54
Compound (SMILES): Cc1c(CCN2CCOCC2)c2cc(Br)ccc2n1C(=O)c1cccc(Cl)c1Cl
InChIKey: XAMWXBLOCBCOSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 496.23, ALogP 5.58, HBA 4, HBD 0, PSA 34.47, QED 0.47
Compound (SMILES): COc1ccc(N/N=C(\C(C)=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LLZAZOAKDPBUKT-LTGZKZEYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 273.1 nM (pChEMBL 6.559999942779541)
Descriptors: MW 390.42, ALogP 1.34, HBA 7, HBD 3, PSA 139.95, QED 0.37
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: VSUXRUCFNHSXSI-KEJAMGHHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT-1 expressed in HEK293 cells after 4 hrs in presence of NO711 by LC-ESI-MS/ms analysis
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 419.31, ALogP 4.73, HBA 4, HBD 1, PSA 62.13, QED 0.4
Compound (SMILES): CC(=O)NCCSc1nc2cscc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIKey: BVRXQXNVDLUWMV-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z122
Assay: Inhibition of D6D in Sprague-Dawley rat liver microsomes using [14C]LA as substrate preincubated for 5 mins measured after 30 mins
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 443.47, ALogP 3.62, HBA 7, HBD 1, PSA 73.22, QED 0.34
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccs2)c(SC)c(/C=C/C(=O)O)c1O
InChIKey: CBJWUHYBOGBDFE-AATRIKPKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to AKT PH-domain (unknown origin) at 0.01 to 50 uM by SPR spectroscopy
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 401.49, ALogP 3.08, HBA 7, HBD 3, PSA 112.93, QED 0.37
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CO)c4ccccc43)CC2)CC1
InChIKey: JDXUKGDQAXGTDS-PUZFROQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 354.54, ALogP 4.99, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)CC[Si](C)(C)C)C5)ncc3F)cc2n1C(C)C
InChIKey: SXVVQLGGDQUNKQ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 592.82
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CCC[C@@H](N)C3)c2C)cc1F
InChIKey: LBOJAYFPTSAUOO-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD11b expression after 4 days by LIVE/DEAD violet staining based FACS analysis
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 451.48, ALogP 3.57, HBA 6, HBD 1, PSA 97.17, QED 0.65
Compound (SMILES): CN(C)C(=O)Oc1ccccc1-c1nc2ccccc2o1
InChIKey: VVGAPQUOOWFUNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 282.3, ALogP 3.56, HBA 4, HBD 0, PSA 55.57, QED 0.72
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1-c1cc(C)cc(-c2cnc3cnccn23)c1
InChIKey: DBZZJYBBLJVTFE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 518.51, ALogP 7.34, HBA 4, HBD 1, PSA 59.29, QED 0.25
Compound (SMILES): Cc1sc(CCNCCc2nc3ccccc3[nH]2)nc1C(=O)NCc1ncccc1F
InChIKey: WDMDNSINMNWPRB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 438.53, ALogP 3.17, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)Nc3ccccc3)CCC[C@]21C
InChIKey: YZEYNPFQLPXVOR-DOEKTCAHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 H493R mutant (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorescence based assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 404.6, ALogP 6.64, HBA 1, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): Cn1ccc2cc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)ccc21
InChIKey: GRRIKAANZUFJSO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FASN in human BT474 cells preincubated for 1 hr followed by [14C]-acetate addition and measured after 4 hrs by scintillation counting assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.48, ALogP 2.65, HBA 4, HBD 1, PSA 65.78, QED 0.73
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)CC1CC2CCC1C2
InChIKey: FVFPYWYYJOGROX-ILVMPNSOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 491.77, ALogP 3.08, HBA 5, HBD 5, PSA 108.28, QED 0.19
Compound (SMILES): [O-][S@@+](/C=C/CCN=C=S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RHGMNEJBFFWLNY-ZGVNINRLSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1 in human HCT-15 cells assessed as reduction in cell viability incubated for 24 hrs
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.34, ALogP 4.84, HBA 3, HBD 0, PSA 35.42, QED 0.24
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)c3cc(-c4ccccc4)[nH]n3)[C@H]2C1
InChIKey: JHHSTONZRLHGMH-CJNGLKHVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 307.36, ALogP 1.7, HBA 4, HBD 1, PSA 76.02, QED 0.86
Compound (SMILES): Cl.NOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: DKMQCRUBQMELNN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.14, ALogP 3.97, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CCOc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O
InChIKey: XSHBQFMCGJQTJQ-AUWJEWJLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.25, ALogP 4.28, HBA 5, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC2=NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S2)cc1
InChIKey: UGOZNIFGLZJUOJ-NTEUORMPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 420.43, ALogP 2.26, HBA 8, HBD 2, PSA 153.99, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cccc(-c2noc(-c3ccsc3)n2)c1
InChIKey: BUCPPNCKNQXICJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccccc4)no3)n2)cc1
InChIKey: PTDUHCKFWWNGET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 420.49, ALogP 4.23, HBA 7, HBD 1, PSA 111.97, QED 0.51
Compound (SMILES): COc1cc2c(Nc3ccc(O)cc3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: LYMCCDYMEGYDCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 488.54, ALogP 5.5, HBA 8, HBD 2, PSA 109.99, QED 0.12
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: OMFRMSODXLGAQT-NMMAUKDOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 493.61, ALogP 4.8, HBA 5, HBD 3, PSA 82.28, QED 0.38
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccnc2)C1=O
InChIKey: XMHDSSGOIGKARI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.48, ALogP 2.91, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c2[C@@H]3C)[nH]1)C(C)C
InChIKey: YKVCANNQNFEVDG-KRSPUBCSSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 830.99, ALogP 7.97, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)C(=O)NNC(=O)[C@@H](N)CO)C(=O)O
InChIKey: NJASRIPIAOCWFU-LKXGYXEUSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PDL1 (unknown origin)
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 378.34, ALogP -5.17, HBA 8, HBD 9, PSA 246.2, QED 0.17
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(-c6cncnc6)cc5)CC4)cn3)nccc12
InChIKey: JMAUMLMBIAXZPR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 478.56, ALogP 3.38, HBA 8, HBD 1, PSA 105.48, QED 0.4
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCC(=O)NCC(=O)NCCCNC(=N)Nc3ccc4[nH]c5c(c4c3)C[C@@]3(O)[C@H]4Cc6ccc(O)c7c6[C@@]3(CCN4CC3CC3)[C@H]5O7)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: JDGGWAITBYRVNA-UYKNXMGNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from recombinant human MOR transiently expressed in HEK293 cell membranes measured after 60 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1267.54
Compound (SMILES): Cc1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
InChIKey: OJVGDXINQGCGOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of EC80 CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.85, ALogP 6.02, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): Cn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: PIVDGSIZIIQIJE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -50 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.58, ALogP 3.51, HBA 6, HBD 1, PSA 97.71, QED 0.75
Compound (SMILES): CC(C)(C)N1C(=O)C=C(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)S1(=O)=O
InChIKey: VFAXKWMBZCMNTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 347.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 444.53, ALogP 3.19, HBA 6, HBD 0, PSA 93.52, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3cccnc32)cc1
InChIKey: HRQSKMQSNCMRDZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length recombinant HDAC8 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKAcKAc as substrate after 2 hrs
Measurement: IC50 = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 416.44, ALogP 1.97, HBA 7, HBD 2, PSA 106.22, QED 0.37
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CCCCC1
InChIKey: BAPMZESGRJMZNL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298 residues)/cyclin A2 (1 to 432 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 546.67, ALogP 5.64, HBA 8, HBD 1, PSA 75, QED 0.32
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1sc(N2CCOCC2)nc1-c1ccc([N+](=O)[O-])cc1
InChIKey: MOYRNOXDMXYBLN-MDZDMXLPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase9 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 96700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 451.51, ALogP 3.79, HBA 8, HBD 2, PSA 123.62, QED 0.25
Compound (SMILES): Cn1cc(C2CCN(C(=O)N[C@@H]3CCN(C#N)C3)C2)cn1
InChIKey: XANCKNDJDGAWCS-GLGOKHISSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.36, ALogP 0.47, HBA 5, HBD 1, PSA 77.19, QED 0.8
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1Nc1ncccn1
InChIKey: SFLXXHOKGMCFIS-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.37, ALogP 1.51, HBA 7, HBD 2, PSA 103.17, QED 0.8
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)n[nH]c2N1
InChIKey: HNXQXQMRFKVNKY-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 449.36, ALogP 3.3, HBA 5, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
InChIKey: MVSMZQRRMPUGHI-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of Kv7.2/Kv7.3 channel (unknown origin) expressed in CHO cells at + 80 mV assessed as leftward shift change in half activation potential measured after 24 hrs by whole cell patch clamp based electrophysiological method
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 371.33, ALogP 4.61, HBA 4, HBD 3, PSA 76.38, QED 0.53
Compound (SMILES): CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
InChIKey: HUMXMXKZASBHLD-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 435.48, ALogP 0.75, HBA 8, HBD 1, PSA 107.99, QED 0.59
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NC(C)C)cnc12
InChIKey: WLGOWPBKWCEHSR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as decrease in IFNalpha/IL2-induced STAT phosphorylation preincubated for 1 hr followed by IFNalpha/IL2 stimulation and measured after 15 mins by fluorescence assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 418.46, ALogP 2.2, HBA 9, HBD 3, PSA 118.24, QED 0.44
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FRVQCWATFMWFOM-IKXQUJFKSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of nNOS in Wistar rat cortical homogenates incubated for 30 mins
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 441.58, ALogP 4.08, HBA 4, HBD 4, PSA 95.83, QED 0.31
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: QDAXGBOWJLPIHQ-JKXTZXEVSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 941.1, ALogP -2.83, HBA 13, HBD 14, PSA 381.07, QED 0.02
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIKey: SWFRQIKTNNVFAU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver microsome CYP1A2 using phenacetin as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 < 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 434.44, ALogP 4.22, HBA 7, HBD 1, PSA 101, QED 0.45
Compound (SMILES): Cc1ccccc1C1CCN(C(=O)Oc2cccc(N3CCS(=O)(=O)CC3)c2)CC1
InChIKey: UDBXEGNXCZRQMO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant His-tagged MGL expressed in Escherichia coli BL21 DE3 cells using AHMMCE as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after every 15 mins for 3 hrs by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.55, ALogP 3.61, HBA 5, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1c1ccc(Cl)cc1
InChIKey: WSDMSHUNEQIDPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) using Ulight-4E-BP1 as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 5.61, HBA 3, HBD 0, PSA 42.43, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(N3CCN(c4ccccn4)CC3)c(Cl)c2=O)cc1
InChIKey: NXRNHWZRSJZRTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA 2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 446.92, ALogP 1.25, HBA 8, HBD 1, PSA 114.42, QED 0.64
Compound (SMILES): COCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(N3CCOCC3)ccc21
InChIKey: DDSHVVXWYKDTTQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of histone binding to BRD4 (unknown origin) expressed in HEK293 cells using histone H3.3 as substrate incubated for 18 to 24 hrs by nano-BRET analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.52, ALogP 2.38, HBA 8, HBD 0, PSA 70.75, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HEMQTRCOHWZDFV-ZRBKABKMSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC as substrate measured after 3 hrs in presence of NAD+ and trypsin by fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1002.39
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(N)nc3)c(O)cc2Br)C1=O
InChIKey: HHULADAVMILGEX-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 437.28, ALogP 2.77, HBA 8, HBD 2, PSA 118.64, QED 0.7
Compound (SMILES): CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: YGFJMLGZTAWLOO-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.45, ALogP 1.94, HBA 6, HBD 3, PSA 117.26, QED 0.7
Compound (SMILES): Cn1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(OC(F)F)n1
InChIKey: NZHRAHHWSLNTHE-HZPDHXFCSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 443.45, ALogP 4.04, HBA 6, HBD 2, PSA 101.9, QED 0.54
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(F)cc2C(=O)O)c1=O
InChIKey: BBCDASHVLSBESX-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged DPP9 expressed in Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.44, ALogP 0.85, HBA 7, HBD 2, PSA 110.56, QED 0.7
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1-c1cc(C)cc(-c2cnc3cnccn23)c1
InChIKey: COHAZXFDXWWIGY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human recombinant full length His-tagged Bcr-Abl expressed in baculovirus expression system using tyrosine-2 peptide as substrate after 1 hr in presence of 10 mM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.51, ALogP 7.34, HBA 4, HBD 1, PSA 59.29, QED 0.25
Compound (SMILES): COc1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: VOFXEDHWXBZACG-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of recombinant human His-tagged TrkC cytoplasmic domain (510 to 825 residues) expressed in baculovirus using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 692.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 548.57, ALogP 4.16, HBA 7, HBD 1, PSA 75, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: JLJLHDXHENENSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 513.91, ALogP 5.86, HBA 4, HBD 3, PSA 99.77, QED 0.31
Compound (SMILES): C[C@@](CCN1Cc2cc(C#CC#C[C@H]3C[C@@H]3CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: GDQRXRBEHLAKGY-RZQQEMMASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.49, ALogP -0.05, HBA 7, HBD 3, PSA 128.94, QED 0.33
Compound (SMILES): Cc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N
InChIKey: LXMKACJDWYHEEG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 324.77, ALogP 3.37, HBA 4, HBD 2, PSA 81.57, QED 0.77
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1
InChIKey: WKDBRCUUDXLTIM-NSHDSACASA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: Fluorescent Determination of PI3K Enzyme Activity: PI3K kinases including p110α/p85α and p110γ were purchased from Invitrogen, p110δ/p85α and p110β/p85α were from Millipore.Primary screening data and IC50 values were measured using Transcreener KINASE Assay (Bellbrook, Catalog #3003-10K). The Assay can be carried out according to the procedures suggested by the manufacturer. It is a universal, homogenous, high throughput screening (HTS) technology using a far-red, competitive fluorescence polarization immunoassay based on the defection of ADP to monitor the activity of enzymes that catalyze group transfer reactions. Briefly, the Transcreener KINASE Assay was designed as a simple two-part, endpoint assay as follows:    1) Preparation of 25 uL kinase reaction: the 25 uL kinase reaction was performed by preparing a reaction mixture containing 10 uL kinase buffer (50 mM HEPES, 100 mM NaCl, 1 mM EGTA, 0.03% CHAPS, 3 mM MgCl2, and freshly supplemented 1 mM DTT), and 10 uL 30 uM PIP2 and 10 uM ATP, 5 uL test compound solution (the compound was dissolved in DMSO, the final concentrations of the compound in the reaction mixture were at 1 uM, 0.3 uM, 0.1 uM, 0.037 uM, 0.012 uM, 0.0041 uM, 0.0014 uM and 0.0005 uM, and final concentration of DMSO in the reaction mixture was 2%) or 5 uL control (2% DMSO). The reaction mixture was added into desired wells of a 96-well plate. The plate was sealed and incubated for 80 min at room temperature.    2) Next, 25 uL ADP detection mix was added into each well. The plate was sealed again and incubated for 60 min at room temperature. Then fluorescence polarization was measured by Tecan Infinite F500 Reader.Data was analyzed and IC50 values were generated using the add-in software for Microsoft Excel, Xlfit (version 5.3).
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 390.84, ALogP 3.47, HBA 8, HBD 2, PSA 117.81, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CSCC3)cc1
InChIKey: NAHIKSGGBQEYMV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of dye-labeled tracer binding to HDAC6 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 338.43, ALogP 3.6, HBA 4, HBD 2, PSA 54.26, QED 0.57
Compound (SMILES): COc1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: NIMDHPBOPNWALH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Ub-AMC as substrate
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 237.22, ALogP 1.57, HBA 5, HBD 0, PSA 75.87, QED 0.64
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NC3CCC3)cnc12
InChIKey: JRIPOPFVEBKVOP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as decrease in IFNalpha/IL2-induced STAT phosphorylation preincubated for 1 hr followed by IFNalpha/IL2 stimulation and measured after 15 mins by fluorescence assay
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 430.47, ALogP 2.34, HBA 9, HBD 3, PSA 118.24, QED 0.43
Compound (SMILES): O=C(/C=C/c1sc(N2CCOCC2)nc1-c1ccc(Cl)cc1)Nc1ccc(Br)cc1
InChIKey: GVQVGSROCYSRQY-MDZDMXLPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase9 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 96500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 504.84, ALogP 5.71, HBA 5, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ccc3ccncc3c2)cnc1Cl
InChIKey: RMJLOSBBQUURBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.8, ALogP 3.32, HBA 4, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIKey: JGLMVXWAHNTPRF-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of mouse STING expressed in RAW-Lucia ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 849.95, ALogP 2.35, HBA 14, HBD 4, PSA 253.05, QED 0.08
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1cccc(F)c1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: NDYZJKHNFJVNFB-DEOSSOPVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.02, ALogP 7.29, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): C=C1/C=C\C[C@H](C)OC(=O)c2c(O)cc(OC)cc2-c2cccc(c2)[C@@H](O)[C@@H]1O
InChIKey: UOJCKXIBMRPYKG-ZKSXXOPZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 396.44, ALogP 3.52, HBA 6, HBD 3, PSA 96.22, QED 0.64
Compound (SMILES): O=C(NC1CCc2cccnc21)c1cnn(C2CN(CCc3nc4ccccc4[nH]3)C2)c1
InChIKey: IIUVSRQJZLJGPX-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 427.51, ALogP 2.67, HBA 6, HBD 2, PSA 91.73, QED 0.49
Compound (SMILES): CCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: VPTWIQNXYBDCCO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.55, ALogP 5.7, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4nc(C(C#N)C(=O)NCC(=O)NC5CC5)sc4c3)cc2)CC1
InChIKey: IVIUMQUPVJDECZ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human serum
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 516.63, ALogP 2.35, HBA 7, HBD 2, PSA 118.43, QED 0.5
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(Cl)c(F)c12
InChIKey: SIKUUVZOTDTPOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 249.68, ALogP 3.36, HBA 2, HBD 1, PSA 33.61, QED 0.7
Compound (SMILES): CCCCN1CCN(c2ccccc2OCCF)CC1
InChIKey: MPRKJVQRTVEJJH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment preincubated for 30 mins followed by dopamine addition and measured after 90 mins by pathhunter assay
Measurement: IC50 = 678.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 280.39, ALogP 2.96, HBA 3, HBD 0, PSA 15.71, QED 0.76