lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2cn(CC(=O)N(C)C)c3ncccc23)[C@@H](N(C)C)C1
InChIKey: JXXBOBLHYJZFEW-GGAORHGYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 437.56, ALogP 3.1, HBA 5, HBD 0, PSA 44.61, QED 0.59
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1O
InChIKey: PXJZRFLBUBYEPV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 341.44, ALogP 2.96, HBA 5, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): COc1ccc(C(c2c(O)ccc3ccccc23)N2CCCC2=O)cc1
InChIKey: AQJQKWGJIFSINM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 347.41, ALogP 4.27, HBA 3, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2ccsc12
InChIKey: MQQJPZHXGJGMDE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 435.51, ALogP 3.24, HBA 8, HBD 3, PSA 108.06, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccncc1)n2CCN1CCOCC1
InChIKey: VXJITXOQRLSZAZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 431.54, ALogP 3.82, HBA 7, HBD 0, PSA 69.21, QED 0.44
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CC[C@H](O)C3)cc2)c1
InChIKey: SEXQYDWLUQKHJQ-DEOSSOPVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 451.59, ALogP 4.11, HBA 5, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccccc1)B(O)O
InChIKey: RSYNCSWIHKUMQE-SFTDATJTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.34
Compound (SMILES): Cc1ccc2nc(-c3ccc(Cl)c(Cl)c3)c(NCc3ccccc3)n2c1
InChIKey: ZQIQDTQMKGPDGT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 382.29, ALogP 6.23, HBA 3, HBD 1, PSA 29.33, QED 0.45
Compound (SMILES): CCN1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4CC4)on3)c2)C1
InChIKey: AFOVZMMYMRQZEY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.5, ALogP 4.55, HBA 8, HBD 1, PSA 98.31, QED 0.48
Compound (SMILES): OC12CC3CC(C1)CC(NCc1cc(C4CC4)on1)(C3)C2
InChIKey: KPGNNUHGVDHBFR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.39, ALogP 2.73, HBA 4, HBD 2, PSA 58.29, QED 0.89
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIKey: LRDCPEIBTCMQAH-SANMLTNESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 3.5 hrs by ELISA
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 539.52, ALogP 2.51, HBA 9, HBD 2, PSA 157.3, QED 0.35
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)CC1
InChIKey: MYNXIBZEDHDYAQ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.99, ALogP 6.03, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): Cn1ccnc1CCOC(c1cc2nccc(C(=O)O)c2[nH]1)c1ccccc1Cl
InChIKey: ULBCSYUKODTPKF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Binding affinity to ARID/PHD1/Zn binding domain truncated human N-terminal His-SUMO-tagged KDM5A (1 to 588 residues) expressed in Escherichia coli by ITC
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 410.86, ALogP 4, HBA 5, HBD 2, PSA 93.03, QED 0.48
Compound (SMILES): CCc1ccccc1COc1ccccc1-c1nc2cccnc2o1
InChIKey: YQWHDBXINQBYNV-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPLC method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.39, ALogP 5.03, HBA 4, HBD 0, PSA 48.15, QED 0.51
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cncs1
InChIKey: SRGZDGRNAGHVDP-KTAJNNJTSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 228.32, ALogP 1.63, HBA 5, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4cc(O)cc(c34)C1=O)n(C)c(=O)n2C
InChIKey: MYIGQQDEMVIHBG-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.4, ALogP 2.84, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): Fc1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: ISFYTUFWAZIQML-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 316.34, ALogP 4.57, HBA 4, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2F)c(C)n1
InChIKey: GBJZXKAWZPIEBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 422.89, ALogP 5.95, HBA 5, HBD 0, PSA 52.31, QED 0.4
Compound (SMILES): O=C(Cc1ccc(F)cc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIKey: SUAPSCJWRRDSDV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in rat adipocytes assessed as reduction in lipolysis by measuring glycerol concentration incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 426.18
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)cc3)c12
InChIKey: LIMHWCZODBAXBC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 49.97 nM (pChEMBL 7.300000190734863)
Descriptors: MW 547.46, ALogP 6.21, HBA 4, HBD 4, PSA 112.9, QED 0.18
Compound (SMILES): Cn1nc(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1
InChIKey: XJVLZMXTKYPEJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 349.43, ALogP 3.08, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): c1ccc(CCN2CCCN(Cc3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: ZPFKAULIVVXNSX-HHHXNRCGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.57, ALogP 5.05, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): O=C1CCc2cc(Nc3cc(OC4CCOCC4)c([N+](=O)[O-])cc3Cl)ccc2N1
InChIKey: RRELDGDKULRRDM-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Cell-based mammalian two-hybrid (M2H) assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 417.85, ALogP 4.43, HBA 6, HBD 2, PSA 102.73, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: CPQGHYHJXOVVPN-OIJLSCDASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1845.19
Compound (SMILES): CC1(COc2cccc3nc(N)nc(N)c23)COC1
InChIKey: GDFYYZWGIBSQIL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 260.3, ALogP 1.21, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)cc(Br)c2O[C@H]1C(F)(F)F
InChIKey: KTDHBIYFIPOXLO-SECBINFHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.11, ALogP 5.9, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](C)c1ccccc1)B(O)O
InChIKey: NUYQIFLRVLIZGY-YYWHXJBOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human HL60 cells using Z-LRRaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 425.34
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)N(CC=C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FQGHEJYYAATQJU-DMJQPPRDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at human APJ receptor expressed in HEK293 cells assessed as dissociation of Galphai1 from Gbetagamma subunit after 5 mins by BRET assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1524.8
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCOCC3)nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)c1C
InChIKey: UQGRKRKTGHNJIB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 507.66, ALogP 5.07, HBA 8, HBD 3, PSA 108.06, QED 0.38
Compound (SMILES): Cc1ccn2ccnc2c1N1CCCN(CC2CCN(C(=O)C3CCOC3)CC2)CC1
InChIKey: XGZLXVXPCIKYEL-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 425.58, ALogP 2.43, HBA 6, HBD 0, PSA 53.32, QED 0.75
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: ORKPSOUBYTWGOF-IMRBUKKESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using fluorogenic arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 437.31, ALogP 4.29, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): COc1nsc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIKey: VXJMKKDFKLQCQL-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 458.54, ALogP 2.08, HBA 9, HBD 1, PSA 105.09, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(N)nn1
InChIKey: NBQLUWFEXQUNQE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V559D/T670I double mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 150.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 508.55, ALogP 3.79, HBA 6, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): O=C(NC[C@H]1OC[C@@](O)(CN2C(=O)c3ccccc3C2=O)[C@@H]1O)c1ccc(-c2ccccc2)cc1
InChIKey: OJVKOEAJTOBXON-NOTUOJBMSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity cotreated with vancomycin for 24 hrs
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 472.5, ALogP 1.87, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: SLDIYKGJUGCLEE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as potentiation of SN-38 induced cytotoxicity by measuring cell viability after 72 hrs by MTT assay
Measurement: EC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 343.35, ALogP 4.34, HBA 6, HBD 1, PSA 93.84, QED 0.44
Compound (SMILES): O=S1(=O)CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: IRQCHFVTFWRVCS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 468, ALogP 3.36, HBA 7, HBD 2, PSA 105.23, QED 0.65
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCCO4)c23)CC1
InChIKey: YYLDWCWCEOVUNR-JOQLWKCKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 329.45, ALogP 3.09, HBA 5, HBD 2, PSA 66.07, QED 0.9
Compound (SMILES): O=[N+]([O-])c1cc(Nc2nc(-c3ccccc3)nc3ncccc23)ccc1O
InChIKey: MESQGHGZZODEQW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 359.35, ALogP 4.05, HBA 7, HBD 2, PSA 114.07, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccccc4F)nn3)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: BMNUPMIMBQHJNT-UYIOFKAJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-1,1'-sulfanediyl-di-beta D-galactopyranoside from human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 535.57, ALogP -1.75, HBA 14, HBD 7, PSA 190.78, QED 0.2
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCNc1nc2cc(C(=O)O)ccc2c2cnccc12)C(=O)O
InChIKey: ATXQJHWJJPZSOL-SDHOMARFSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 0.1622 nM (pChEMBL 9.789999961853027)
Descriptors: MW 740.72, ALogP 1.59, HBA 11, HBD 9, PSA 311.61, QED 0.05
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1
InChIKey: GHTGYZMBQPXTCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.43, ALogP 2.41, HBA 5, HBD 3, PSA 110.1, QED 0.79
Compound (SMILES): C=CC1CN(CCCCc2ccccc2)CCc2ccc(O)cc21
InChIKey: IDWUXOVPWAEEOT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 321.46, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CN1Cc2c(n(C[C@H](N)C(=O)O)c(=O)[nH]c2=O)C1
InChIKey: BJXZWHLUHLDGNK-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant homomeric rat GluK1 receptor expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 254.25, ALogP -2.11, HBA 6, HBD 3, PSA 121.42, QED 0.57
Compound (SMILES): CC(C)C(C/C=C1\CC(CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O)C(C)C
InChIKey: JSXUDEUMWQFINT-VCHYOVAHSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from PKCepsilon (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 427.54, ALogP 4.26, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3cccc(F)c32)c1
InChIKey: TVUFOCSAPIPYJV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 10.74 nM (pChEMBL 7.96999979019165)
Descriptors: MW 271.3, ALogP 2.79, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ncco1.NC(CO)(CO)CO
InChIKey: RLAFKPWZLDSPFO-DDWIOCJRSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 352.73, ALogP 2.85, HBA 7, HBD 1, PSA 107.7, QED 0.73
Compound (SMILES): COc1cc2nc(N(C)CCN(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: LHNQVGYVOOWUCA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.54, ALogP 2.15, HBA 8, HBD 1, PSA 65.99, QED 0.72
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: JWJGHZNCLUUCBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 453.5, ALogP 2.75, HBA 6, HBD 2, PSA 129.18, QED 0.62
Compound (SMILES): FC(F)(F)Oc1cccc(-c2ncccc2CC(c2cccnc2)c2cccnc2)c1
InChIKey: OPKIDMJRRILWGI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.42, ALogP 5.81, HBA 4, HBD 0, PSA 47.9, QED 0.39
Compound (SMILES): CC(=O)c1ccc2c(c1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2
InChIKey: NABPPRSCLJJIEZ-FLWNBWAVSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 523.64, ALogP 4.03, HBA 6, HBD 2, PSA 84.99, QED 0.36
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1N1CCN(c2ccccc2)CC1
InChIKey: AHASFECUIWPMGT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 457.53, ALogP 1.8, HBA 6, HBD 2, PSA 108.63, QED 0.5
Compound (SMILES): O=P(O)(O)C(CO)CCCCc1ccccc1
InChIKey: ONIJNAPOHBNOOK-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 258.25, ALogP 1.94, HBA 2, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccnc3[nH]cc(C#N)c23)cc1
InChIKey: WLWLJICVBJTDSS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 233.27, ALogP 3.41, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): C=CCN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)O1
InChIKey: PQGAYEPLMTVXRS-QTGBQFRLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum membrane
Measurement: Ki = 0.109 nM (pChEMBL 9.960000038146973)
Descriptors: MW 442.56, ALogP 3.52, HBA 4, HBD 1, PSA 53.01, QED 0.74
Compound (SMILES): COc1cc2c(cc1OCC1CC1)CN1C(=O)OCC1C2
InChIKey: HDBHFFLPALCSQI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 289.33, ALogP 2.36, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): Cc1c([C@@H](O)[C@H](C)N2CCC3(CCN(c4ccc(=O)n(C)n4)C3=O)CC2)ccc2c1COC2=O
InChIKey: JICUUUBHBGKHQQ-AOMKIAJQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 466.54, ALogP 1.7, HBA 8, HBD 1, PSA 104.97, QED 0.68
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C)cc2F)c(C)n1
InChIKey: GVHWCKYZRNCSMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 402.47, ALogP 5.6, HBA 5, HBD 0, PSA 52.31, QED 0.44
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1
InChIKey: PWBGJWXZCVEGPE-GBIZBUSJSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 754.7 nM (pChEMBL 6.119999885559082)
Descriptors: MW 560.64, ALogP 1.51, HBA 10, HBD 3, PSA 155.42, QED 0.34
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccccc3)CC2)CC1
InChIKey: RNDTWASJYWHUOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 464.64, ALogP 3.85, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)OCCN(c2ccc(=O)n(C)n2)C3=O)ccc2c1COC2=O
InChIKey: MURGKAIPNSXJQC-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 468.51, ALogP 0.69, HBA 9, HBD 1, PSA 114.2, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: TYQSYHRTXBWASF-NBLMMBCRSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1286.5
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnn(C)c(=O)c2)C3=O)ccc2c1COC2=O
InChIKey: HBRWKTVSEWBHNS-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 452.51, ALogP 1.31, HBA 8, HBD 1, PSA 104.97, QED 0.7
Compound (SMILES): Cn1c([S+](C)[O-])nc(-c2ccc(F)cc2)c1-c1ccnc(N)c1
InChIKey: ADHKYAXGWCBOHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 MAPKalpha in LPS-stimulated human whole blood assessed as decrease in TNFalpha level
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 330.39, ALogP 2.61, HBA 5, HBD 1, PSA 79.79, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)ccc1C
InChIKey: JMVDIGHUQAXWIE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of FLAG-tagged Mnk1 (unknown origin) transfected into HEK293 cells incubated for 30 mins followed by ATP addition measured after 30 mins by Western blotting analysis
Measurement: IC50 = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 421.46, ALogP 4.36, HBA 5, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCCC4)ncn3)c2[nH]1
InChIKey: HBHKVPAWYUUWKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.31, ALogP 5.07, HBA 6, HBD 2, PSA 82.62, QED 0.47
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2nc[nH]c2c1
InChIKey: CYHLTYJBLZQCBF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.87, ALogP 3.82, HBA 5, HBD 2, PSA 105.05, QED 0.5
Compound (SMILES): O=C1C=Cc2c(c(-c3ccccc3)cn2S(=O)(=O)c2ccccc2)C1=O
InChIKey: NNTLSWMUEXRWCZ-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to human full length recombinant HuR expressed in Escherichia coli Rosetta DH5alpha measured for 30 mins by DMR analysis
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.39, ALogP 3.17, HBA 5, HBD 0, PSA 73.21, QED 0.67
Compound (SMILES): COc1ccccc1CCc1cccc(NC(N)=O)n1
InChIKey: HMYNLGJLDUENAQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD expressed in HEK293T cells assessed as inhibition of aldosterone-induced transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 271.32, ALogP 2.37, HBA 3, HBD 2, PSA 77.24, QED 0.88
Compound (SMILES): COc1ccc2c(c1)CCN(C)C2
InChIKey: FXCIEQJPMSJEII-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 177.25, ALogP 1.68, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): COc1ccc2ncnc(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)c2c1
InChIKey: UGZGQNGZCRYGKF-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 459.51, ALogP 3.19, HBA 8, HBD 3, PSA 117.29, QED 0.39
Compound (SMILES): O=C(NCc1ncc[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: VPQPZHLNSRAJRK-WMZOPIPTSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.49, ALogP 2.98, HBA 6, HBD 3, PSA 97.5, QED 0.51
Compound (SMILES): COc1cccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)c1
InChIKey: OQALUPRPYHSUER-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 460.58, ALogP 4.43, HBA 7, HBD 0, PSA 65.55, QED 0.39
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(Cl)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: WMKFJDQPAVKQAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 405.84, ALogP 3.79, HBA 5, HBD 0, PSA 64.31, QED 0.45
Compound (SMILES): Cc1cccc(C(O)CNC(C)Cn2cc(Br)cn2)c1
InChIKey: BLFGTAQSVKBEHM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 338.25, ALogP 2.67, HBA 4, HBD 2, PSA 50.08, QED 0.85
Compound (SMILES): CCc1nc2cnc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: QRRUOUGSMGFUEU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Biochemical Assay: Compound IC50 values are determined in a fluorescent hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using the fluorogenic autotaxin substrate FS-3 as substrate. FS-3 is a doubly labeled analog of LPC wherein the fluorophore is quenched through intramolecular energy transfer. Without hENPP2, the emission of the probe is quenched. If the substrate is hydrolyzed by hENPP2, the emission of the probe is not quenched anymore resulting in a fluorescence increase. Inhibition of hENPP2 by compounds will result in a decrease of the signal. 10 uL of a dilution series of compound, starting from 20 uM highest concentration, dilution, is added to the wells. hENPP2 is used at a final concentration of 0.4 ug/mL or 0.64 ug/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.0, 250 mM NaCl, 5 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 20 uL. Enzyme mixture is added to compounds and the resulting mixture is incubated for 30 min at room temperature under shaking. The reaction is started by the addition of 20 uL of 0.75 uM FS-3 diluted in the same buffer as described above and the mixture is incubated at 30° C. for 30 min. Fluorescence is read on the Envision (Excitation 485 nm, emission 520 nM).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 575.67, ALogP 2.52, HBA 11, HBD 1, PSA 117.13, QED 0.35
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3cc(Cl)ccc32)c1
InChIKey: FWJZWRQJQFTTPX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 287.75, ALogP 3.3, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): C[C@@H](c1ccc(OC(F)(F)F)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: DJQOVCVHWSRECE-LHSJRXKWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 454.42, ALogP 4.79, HBA 4, HBD 1, PSA 81.86, QED 0.61
Compound (SMILES): O=c1ccc(-c2ccc(S(=O)(=O)Nc3cc4c(=O)[nH]ccc4cc3F)s2)c[nH]1
InChIKey: CWNLRGUYUZYYIR-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of AICARFT in human NCI-H460 cells assessed as increase in ZMP levels using low folate media after 16 hrs by LC-MS method
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.44, ALogP 2.88, HBA 5, HBD 3, PSA 111.89, QED 0.47
Compound (SMILES): Clc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: QCQQQZSWJWFIFV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from recombinant human alpha-1b adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.94, ALogP 4.67, HBA 4, HBD 1, PSA 39.72, QED 0.53
Compound (SMILES): CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1
InChIKey: DZYTUBQFYNVYGA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.75, ALogP 3.62, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: DDPFCUXJEFSBMK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.49
Compound (SMILES): O=C(Cc1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)NO
InChIKey: WPZCNAVAWRYPHY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using biotinylated substrate after 1 hr by UV/Vis spectrophotometric analysis
Measurement: IC50 = 49.12 nM (pChEMBL 7.309999942779541)
Descriptors: MW 529.57, ALogP 2.66, HBA 6, HBD 3, PSA 118.63, QED 0.25
Compound (SMILES): CCC/C=C/C=C/CCc1cc(O)cc(O)c1C(=O)O
InChIKey: KTMVZSURHPMBJF-YTXTXJHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 276.33, ALogP 3.64, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc(Br)cc2)o1
InChIKey: HSUSGNHXWPKNKW-FSJBWODESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue indicator based assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 514.43, ALogP 5.55, HBA 8, HBD 2, PSA 92.41, QED 0.18
Compound (SMILES): COc1ccc(COc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2F)cn1
InChIKey: KSFORQNIMBTFKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 472.44, ALogP 5.49, HBA 6, HBD 0, PSA 61.54, QED 0.33
Compound (SMILES): COCCOCCNC(=O)CCCC#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3ccccc3Cl)c(=O)c12
InChIKey: XVCFFNKOIUPASX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotinylated PIP2 as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 1486 nM (pChEMBL 5.829999923706055)
Descriptors: MW 721.22, ALogP 4.54, HBA 12, HBD 3, PSA 172.3, QED 0.11
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: SXVQAILPCKZLEI-OFFIONHRSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate addition measured by fluorescence-based assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 2062.39
Compound (SMILES): CCCCN1CCCN(CCCCc2ccccc2)[C@H](Cc2ccccc2)C1
InChIKey: ZPUBCRQZFXUZEO-AREMUKBSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 378.6, ALogP 5.43, HBA 2, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): COc1cc2c(OC[C@H]3NC(=O)[C@@H]4C[C@H]34)nccc2cc1C(N)=O
InChIKey: IBGVSCFSCZLCQV-DMDPSCGWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 327.34, ALogP 0.86, HBA 5, HBD 2, PSA 103.54, QED 0.85
Compound (SMILES): Oc1cc(O)c(Cl)c(CCc2nccn2Cc2ccccc2)c1Cl
InChIKey: VJODJXMSNZNVSM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from human HSP90alpha at 277 K after 5 hrs by fluorescence polarization assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 363.24, ALogP 4.43, HBA 4, HBD 2, PSA 58.28, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: RYLXNAXEVZRZSL-XCVCLJGOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 336.8, ALogP 2.64, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2
InChIKey: RTAFIPPKROYDAD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.98, ALogP 5.01, HBA 6, HBD 0, PSA 74.6, QED 0.52
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1O
InChIKey: AQBAEXVPMJRMEK-FBHDLOMBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 383.44, ALogP 3.87, HBA 6, HBD 1, PSA 68.23, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MJUNOVRHVGCIDZ-RZPOAMPKSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of p53 binding to MDMX (unknown origin) after 30 mins by SPR analysis
Measurement: Kd = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1503.68
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: DPYKFGGHEFSUEG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 3.92, HBA 5, HBD 2, PSA 69.22, QED 0.56