lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)cc1)C(F)(F)F
InChIKey: TZULFWFJFNTWPO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 587.61, ALogP 8.46, HBA 5, HBD 1, PSA 50.38, QED 0.18
Compound (SMILES): CC(=O)Oc1c(OC(C)=O)c2c(C)coc2c2ccc3c(c12)CCCC3(C)C
InChIKey: UWCWQDHFSPCPHY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 5.36, HBA 5, HBD 0, PSA 65.74, QED 0.44
Compound (SMILES): O=C(c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1)N1CCOCC1
InChIKey: VHYAAGRKMMEUPJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 441.89, ALogP 4.1, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): N#Cc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)cc1
InChIKey: MPUAPPQVLLLHKH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 311.35, ALogP 4.24, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccsc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: VYIFTPPPAZOYTE-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 565.71, ALogP 5.78, HBA 6, HBD 2, PSA 79.26, QED 0.38
Compound (SMILES): CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK T474M mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(S(C)(=O)=O)C2)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: LNYJCRYARNXWHY-VYDXJSESSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 486.59, ALogP -0.24, HBA 7, HBD 3, PSA 150.98, QED 0.36
Compound (SMILES): O=S(=O)(NC1CCNC1)c1cccc2cnccc12
InChIKey: DPOHKNPOBZVTBK-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 277.35, ALogP 0.88, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): Fc1cnc(Cl)nc1-n1ccc2ncccc21
InChIKey: UIHIRVRUVHSLFM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 248.65, ALogP 2.61, HBA 4, HBD 0, PSA 43.6, QED 0.62
Compound (SMILES): NC(=O)C(CCC(F)(F)F)C(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XEMKXTDDWVUJQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as decrease in Abeta42 levels
Measurement: IC50 = 0.225 nM (pChEMBL 9.649999618530273)
Descriptors: MW 519.9, ALogP 4.36, HBA 6, HBD 1, PSA 116.15, QED 0.42
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CN3CCC(C(=O)NCCCCCC(=O)NO)CC3)cc2)ncc1Cl
InChIKey: AEGBJPJIOOWZNM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.1076 nM (pChEMBL 9.970000267028809)
Descriptors: MW 715.28, ALogP 4.63, HBA 11, HBD 6, PSA 194.75, QED 0.07
Compound (SMILES): CCc1cc2ncc(CN3CCn4c(cnc4C(=O)NC)C3)cc2[nH]c1=O
InChIKey: LCKFRXLDDGHRAM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 366.43, ALogP 1.06, HBA 6, HBD 2, PSA 95.91, QED 0.72
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NN(C[C@@H]3CCNC3=O)C(=O)[C@H](F)Cl)cc12
InChIKey: OJAWCLYVQLEZJN-AXHNFQJDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli using Ac-Abu-Tle-Leu-Gln-MCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured for 6 hrs by multimode plate reader analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 509.97, ALogP 1.85, HBA 5, HBD 4, PSA 132.63, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)C(c3ccco3)C2)cc1
InChIKey: CQCSYBMTVJTOHW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 443.91, ALogP 4.3, HBA 5, HBD 1, PSA 91.98, QED 0.64
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCCO5)n3)nc2)CC1
InChIKey: HOHCIMWLYQWLHB-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 464.55, ALogP 3.72, HBA 8, HBD 1, PSA 75.64, QED 0.59
Compound (SMILES): COc1cc(Br)c(OCC[18F])cc1CCNCc1ccccc1OC
InChIKey: FUFOFEZQRVLOLI-GJQNQZCXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5-HT2A transfected in human tsA201 cells assessed as inhibition constant incubated for 2 hrs by scintillation counter analysis
Measurement: Ki < 1.2 nM (pChEMBL 8.920999526977539)
Descriptors: MW 412.3, ALogP 4.15, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): N#CCc1n[nH]c2cc(Br)c(Br)cc12
InChIKey: LIFGJTPUCFFUJO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Negative allosteric modulation activity at CK2alpha (unknown origin) assessed as inhibition of CK2alpha
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.97, ALogP 3.15, HBA 2, HBD 1, PSA 52.47, QED 0.88
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCC2)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N1
InChIKey: PMYWIDYNJYKDKY-KCHLEUMXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 569.75, ALogP 1.62, HBA 7, HBD 3, PSA 112.24, QED 0.48
Compound (SMILES): CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(F)CN)C3)c12
InChIKey: IAMLJLCHDDELOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 438.44, ALogP 3.18, HBA 8, HBD 3, PSA 117.87, QED 0.43
Compound (SMILES): C=CCOc1c(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
InChIKey: LOSDQHCJIMFLOV-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.46, ALogP 4.64, HBA 6, HBD 1, PSA 86.73, QED 0.59
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1ccc(OC(F)F)cc1
InChIKey: MCEPFMIKOGOVFB-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 435.43, ALogP 4.87, HBA 4, HBD 1, PSA 67.45, QED 0.49
Compound (SMILES): c1ccc(COc2ccc(-c3cc4c(-c5cn[nH]c5)ncnc4[nH]3)cc2)cc1
InChIKey: NYDBNERAFLSYLG-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 113.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 367.41, ALogP 4.59, HBA 4, HBD 2, PSA 79.48, QED 0.48
Compound (SMILES): N#Cc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: KVHZYPAKMFWHKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 551.74, ALogP 5.61, HBA 7, HBD 1, PSA 104.26, QED 0.23
Compound (SMILES): COCc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)cc1
InChIKey: RZAUWGVJQTZWAS-PMERELPUSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 648.83, ALogP 3.76, HBA 6, HBD 5, PSA 166.71, QED 0.16
Compound (SMILES): C[Si](C)(CCCO)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KNLLYRSQGRCDFQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.37
Compound (SMILES): CC1(C)Cc2cccc(c2)OCCCC[C@@H](C(=O)NC2CCCC2)NC(=O)[C@H](CCN2CCOCC2)NC1=O
InChIKey: NAYQAUAODZVWHY-UIOOFZCWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 542.72, ALogP 2.57, HBA 6, HBD 3, PSA 109, QED 0.53
Compound (SMILES): OCc1cn(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)nn1
InChIKey: MFNAZUFZIGODJE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 311.18, ALogP 2.8, HBA 4, HBD 1, PSA 50.94, QED 0.87
Compound (SMILES): CN1CCN(c2ccc(-c3cnc(Nc4ccc(-c5ccsc5)cn4)nc3Nc3cccc(C(F)(F)F)c3)cc2)CC1
InChIKey: XYOHWVORCBBKOF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 587.67, ALogP 7.52, HBA 8, HBD 2, PSA 69.21, QED 0.2
Compound (SMILES): CN(C)c1n/c(=N\Cc2ccco2)ss1
InChIKey: IIINLXGWSVXPIL-CSKARUKUSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to recombinant human His-tagged VISTA ECD incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 241.34, ALogP 1.96, HBA 6, HBD 0, PSA 41.63, QED 0.77
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2C[C@@H](C)C(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: KJYUOIUFXMFLLE-OXQOHEQNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 471.01, ALogP 2.69, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): OCc1cn(-c2cccc(-n3cc(CO)nn3)c2)nn1
InChIKey: NBNVJYCFYDUZGD-UHFFFAOYSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 272.27, ALogP -0.17, HBA 8, HBD 2, PSA 101.88, QED 0.68
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: LOFGZGVYCFBPQV-VIZOYTHASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 324.39, ALogP 0.76, HBA 5, HBD 3, PSA 123.71, QED 0.43
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccccc3)cc2C1=Cc1ccc(O)cc1
InChIKey: FGLCCFCTLCHUMF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 356.38, ALogP 4.14, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): Cc1ccc(-c2csc(NC(=S)Nc3ccc(C(=O)O)c(O)c3)n2)cc1
InChIKey: ZCIHZVBOOSCUDS-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 385.47, ALogP 4.33, HBA 5, HBD 4, PSA 94.48, QED 0.5
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(OC5COC5)cc4[nH]3)C[C@H]2C)n1
InChIKey: OXSJVEPSPDNXAP-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measured after 10 mins in presence of CXCL10 by FLIPR analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 576.61, ALogP 3.43, HBA 10, HBD 1, PSA 114.29, QED 0.37
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3OC)cc2)[C@H]1NC(C)=O
InChIKey: UTEYVTBPHIBGAG-WYMJOSIYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 8415 nM (pChEMBL 5.079999923706055)
Descriptors: MW 480.61, ALogP 4.31, HBA 5, HBD 3, PSA 96.89, QED 0.44
Compound (SMILES): Nc1ncnc(N2CCC[C@@H](NC(=O)CNc3cc(Cl)cc(Cl)c3)C2)n1
InChIKey: AXQFWBYQYLFWQW-GFCCVEGCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 396.28, ALogP 1.96, HBA 7, HBD 3, PSA 109.06, QED 0.71
Compound (SMILES): Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cc(C#N)c(N3CCOCC3)cc12
InChIKey: XTHDMXAHPBARLX-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 412.5, ALogP 4, HBA 7, HBD 1, PSA 97.86, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: ZCXHDGANXIWOBA-LDAIJWBXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 958.1, ALogP -0.15, HBA 12, HBD 8, PSA 335.9, QED 0.06
Compound (SMILES): Cc1n(Cc2ccccc2)cc[n+]1CCO.[Br-]
InChIKey: YKFAMYXHNARCBE-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 26.45 nM (pChEMBL 7.579999923706055)
Descriptors: MW 217.29, ALogP 1.12, HBA 2, HBD 1, PSA 29.04, QED 0.76
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5ccc(C)cc5)[C@@H](C)C4)cnn3c2C)cc1
InChIKey: LLWYUNPTVJZEDL-NRFANRHFSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 467.62, ALogP 4.9, HBA 5, HBD 0, PSA 53.74, QED 0.43
Compound (SMILES): COc1ccc(Cc2nnc(Cc3c[nH]c4ccc(OC)cc34)n2CCCc2c[nH]cn2)cc1
InChIKey: HYZDNKBSAADONB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.55, ALogP 4.31, HBA 6, HBD 2, PSA 93.64, QED 0.33
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4c[nH]cn4)cc3)nc(S)nc12
InChIKey: RZIMRMUSPRWREZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 365.47, ALogP 3.77, HBA 6, HBD 4, PSA 95.17, QED 0.32
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2c[nH]c3ncccc23)nc2ccc(-c3ccnn3C)cc12
InChIKey: UNWCEVIHQWENQO-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3315 nM (pChEMBL 5.480000019073486)
Descriptors: MW 425.5, ALogP 3.8, HBA 7, HBD 1, PSA 84.75, QED 0.47
Compound (SMILES): CC1(C)C=Cc2cc3c(cc2O1)C[C@H](c1ccc(O)cc1)CC3=O
InChIKey: DUXQUSZJARNVHB-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of isotopically-labeled PPAR-gamma (unknown origin) assessed as inhibition constant by competitive inhibition assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 320.39, ALogP 4.49, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C1=CN(C(=O)CO)[C@H](c3ccc(OC)c(F)c3)[C@@H]1CC2
InChIKey: QUKIJYKPRXYBQP-OPAMFIHVSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 kinase domain (unknown origin) (1 to 312 domain) incubated for 30 mins in presence of ATP
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 383.42, ALogP 3.32, HBA 4, HBD 1, PSA 59, QED 0.88
Compound (SMILES): COc1ccc(CC(=O)Nc2ccccc2)cc1
InChIKey: AGDUICNLSDZXNC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.29, ALogP 2.88, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CMKWAAKJKOZNBH-YZXGFTLRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 3109.73
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2
InChIKey: LQKOTGTWBANJBS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 143.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 299.34, ALogP 2.3, HBA 5, HBD 0, PSA 55.96, QED 0.65
Compound (SMILES): O=c1c2ccc(F)cc2sn1CCCc1ccccc1
InChIKey: NFGYZOGYBLHAQA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 539.9 nM (pChEMBL 6.269999980926514)
Descriptors: MW 287.36, ALogP 3.83, HBA 3, HBD 0, PSA 22, QED 0.71
Compound (SMILES): Cc1cc2nnccc2cc1Nc1ncc2c(n1)n(C1CCN(C)CC1)c(=O)n2C
InChIKey: IWUSAMFKHBZSJS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 2088 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.48, ALogP 2.39, HBA 9, HBD 1, PSA 93.76, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CC(C)N(c2ccccn2)[11C](=O)C2CCCCC2)CC1
InChIKey: MDUDKPOIYPKKNF-KPVNRNJOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 436.6, ALogP 4.21, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIKey: ZLDCEFJUQCJITH-CCDWMCETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 454.1 nM (pChEMBL 6.340000152587891)
Descriptors: MW 567.73, ALogP 0.81, HBA 8, HBD 3, PSA 142.11, QED 0.34
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O
InChIKey: DZKZPXDNPVSTLC-RMMWAGDVSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Binding affinity to N-terminal his6-tagged human recombinant Haspin (470 to 798 residues) assessed as dissociation constant
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1292.43
Compound (SMILES): Oc1ccc(Oc2ccccc2Cl)c(Cc2nnn[nH]2)c1
InChIKey: DYKHACGUKFLZOC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 302.72, ALogP 2.94, HBA 5, HBD 2, PSA 83.92, QED 0.77
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FWDJGOHQYSBTRO-GUOSAUPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membrane measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 583.71, ALogP 2.02, HBA 6, HBD 6, PSA 162.65, QED 0.18
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: RTMZCLGDDPXSLJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 394.48, ALogP 3.09, HBA 5, HBD 0, PSA 69.93, QED 0.56
Compound (SMILES): CC(=O)O[C@@H]1[C@H](C)[C@@H](C=C(C)C)C(=O)C[C@@H](OC(=O)c2cccnc2)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]12OC(C)=O
InChIKey: JMGJXAAUINCICB-KWKKBUOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in HEK293 cells assessed as inhibition of tetracyclin induced current at holding potential of -80 mV by patch clamp method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 645.75, ALogP 5.86, HBA 10, HBD 0, PSA 135.16, QED 0.2
Compound (SMILES): N#Cc1c(C2CCCC2)[nH]c2c(I)cccc12
InChIKey: BBYDGWHLEKHRAJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of [gamma-33P]-ATP from GST-fused recombinant human DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR as substrate incubated for 30 mins by scintillation counting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 336.18, ALogP 4.3, HBA 1, HBD 1, PSA 39.58, QED 0.78
Compound (SMILES): Cc1c(-c2ccc(-c3c[nH]nc3-c3ccncc3)cc2)ccc(S(N)(=O)=O)c1C
InChIKey: KCCVMXZDTSCVME-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 404.5, ALogP 4.07, HBA 4, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): CCCCCCNNC(=O)c1cnc(NCc2ccccc2)nc1
InChIKey: DTLAOALSJUULQM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 327.43, ALogP 2.9, HBA 5, HBD 3, PSA 78.94, QED 0.46
Compound (SMILES): CCC(O)(CC)CCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GWJLERZQBCCSLO-QTFHYKCZSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 488.8, ALogP 7.28, HBA 3, HBD 3, PSA 60.69, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCCCCC(=O)NCCCCC(=O)NCCCCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: ZTOVKOJZHFDYFE-DFNXKAHBSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1669.18
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCC(=O)NCc3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIKey: ZUUWBGNPXJEUKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 526.62, ALogP 2.83, HBA 7, HBD 2, PSA 124.15, QED 0.26
Compound (SMILES): CN1CCCN(Cc2cccc(C(=O)Nc3sc4c(c3C(=O)N/N=C/c3ccc(Cl)c(C(F)(F)F)c3)CCN(C3CC3)C4)c2)CC1
InChIKey: BRZJAJNACODCON-CDLBOOTPSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 673.21, ALogP 6.09, HBA 7, HBD 2, PSA 80.28, QED 0.22
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(CCCCn3nnc4ccccc43)CC2)cc1
InChIKey: JXHOGFCETRARGE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 425.58, ALogP 4.62, HBA 5, HBD 0, PSA 37.19, QED 0.39
Compound (SMILES): CC1(NCC(=O)NCc2ccc(/C=C/C(=O)NO)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: DADBALWTMMVAKC-MDZDMXLPSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant his-tagged human HDAC11 using Ac-LeuGlyLys (Ac) AMC substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 24161 nM (pChEMBL 4.619999885559082)
Descriptors: MW 584.51, ALogP 3.82, HBA 8, HBD 5, PSA 145.5, QED 0.15
Compound (SMILES): Nc1ccc(CN2CCN(C(=O)c3ccc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)nc3)CC2)cc1
InChIKey: OVZWKTHCSUCNEA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.5, ALogP 4.36, HBA 7, HBD 1, PSA 101.38, QED 0.4
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCCN4CCN(c5ccccc5Cl)CC4)cc1c23
InChIKey: HZBCCSIJAUTPNR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 512.05, ALogP 6.47, HBA 5, HBD 0, PSA 45.67, QED 0.22
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C(C)C)c1
InChIKey: PFMLEOTUGGRUNG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 432.55, ALogP 4.88, HBA 4, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4C)c4ccccc43)cn12
InChIKey: FBVITWOBMBQCDO-FCHUYYIVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 501.64, ALogP 5.66, HBA 7, HBD 2, PSA 98.37, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: NZTLEGVFCGIFRH-MDKUUQCZSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1047.27
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: AMCBQUKTFKFPMN-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 521.71, ALogP 4.71, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): CCc1ccccc1C1CC(=O)c2c(O)cc(O)c([C@@H]3CCN(C)C[C@@H]3O)c2O1
InChIKey: AXVQOIZQSFRPKE-NDPVAKIZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 397.47, ALogP 3.15, HBA 6, HBD 3, PSA 90.23, QED 0.74
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCN4CCOCC4)CCC3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: IGJPVHQIRQEGQM-WXFUMESZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 471.68, ALogP 5.51, HBA 5, HBD 2, PSA 62.16, QED 0.49
Compound (SMILES): CCN(CC)Cc1ccc(CNC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1
InChIKey: VNHUAHFVZMNTCU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 421.57, ALogP 4.77, HBA 4, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc(Cl)c4Cl)c(Cl)cc32)C1
InChIKey: ZDYGOJVDYLBRAE-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in phosphorylated ERK level incubation for 2 to 4 hrs by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 616.91, ALogP 5.74, HBA 7, HBD 0, PSA 90.09, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@H](N)C(=O)O)C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: VPRLFTBNSQKUBS-OKNJDGFMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in frozen cells assessed as increase in cAMP production measured after 1 hr by HitHunter luminescence assay
Measurement: EC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 4112.68
Compound (SMILES): Cc1cn(C)c(SCC2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)n1
InChIKey: NBAJUUMIEBLYEE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 407.56, ALogP 2.86, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)C3C(C2=O)C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)cc1
InChIKey: ATLFEXOZFSHRMW-INRUPRTJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 685.2, ALogP 4.44, HBA 6, HBD 2, PSA 139, QED 0.21
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4ccc(F)cc4F)CC3)cc2[nH]c1=O
InChIKey: RKWUYAPKMXCMHF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 383.44, ALogP 3.69, HBA 3, HBD 1, PSA 39.34, QED 0.75
Compound (SMILES): COCCNC(=O)[C@H]1CC[C@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: QPXXRLGYRSUOAR-HOTGVXAUSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 510.4, ALogP 3.47, HBA 8, HBD 2, PSA 106.85, QED 0.37
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@H]2Nc1cc2c(-c3ccncc3)n[nH]c2cc1C(F)(F)F
InChIKey: HKHVSDQNMUSJBV-HXUWFJFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 433.44, ALogP 6, HBA 4, HBD 2, PSA 77.39, QED 0.42
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NCC3CC4(CCN(CC5CCOCC5)CC4)C3)nn2)c1
InChIKey: MKHOTMVHFYJIAH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 459.01, ALogP 5.27, HBA 5, HBD 1, PSA 50.28, QED 0.64
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(NS(=O)(=O)C(C)C)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIKey: RPDZBOWRCGBFAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 638.69, ALogP 6.67, HBA 8, HBD 2, PSA 120, QED 0.18
Compound (SMILES): FC(F)(F)c1cccc(COC2CCN(Cc3ccc4[nH]ncc4c3)CC2)c1
InChIKey: VWIJXNRUNDGWHS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 389.42, ALogP 4.76, HBA 3, HBD 1, PSA 41.15, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(-n2cnc3cc(-c4ccc(OCCN5CCCCC5)cc4)ccc32)cc1
InChIKey: GAXVYKWKQSGVIF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant N-terminal GST/His6-tagged human FLT3 ITD mutant (571 to 993 residues) expressed in insect cells by LanthaScreen assay
Measurement: IC50 = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 454.57, ALogP 5.52, HBA 5, HBD 1, PSA 59.39, QED 0.4
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccccc3Br)c(N)n2)CC1
InChIKey: JIBMPBKGTGARFM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.34, ALogP 3.29, HBA 6, HBD 2, PSA 81.06, QED 0.83
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1CNN2C(C)C
InChIKey: WVECETZAGYRDPF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 571.77, ALogP 4.39, HBA 7, HBD 3, PSA 96.6, QED 0.35
Compound (SMILES): CCOc1ccc(/C=C/c2cc(OCC)cc(OCc3ccc(OCC(=O)O)c(F)c3)c2)cc1
InChIKey: ZUXZFCBTVFNOJR-AATRIKPKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha measured by dual luciferase reporter gene assay
Measurement: EC50 = 12860 nM (pChEMBL 4.889999866485596)
Descriptors: MW 466.51, ALogP 5.84, HBA 5, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1
InChIKey: WHZMPHRNRCKQEF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 595.77, ALogP 7.51, HBA 6, HBD 1, PSA 90.29, QED 0.15
Compound (SMILES): CN(C)CCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccc(-c3ccncc3)o2)CC1
InChIKey: ALLIMXLDTJFWHR-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: In Vitro Kinase Assay: Candidate compounds were screened by the Kinase-Glo assay (Promega; Koresawa and Okabe, 2004), the results of which are shown in Table 1 and Table 2. A reaction buffer containing 9.6 mM MOPS pH7 and 0.2 nM EDTA pH8 was added to 10 uM SRSF1 RS peptide (NH2-RSPSYGRSRSRSRSRSRSRSRSNSRSRSY-OH (SEQ ID NO: 1)) and 0.1 ug of purified SRPK1 kinase. Candidate compounds were serially diluted from 10 uM-0.5 nM and added to the reaction mixture, wells with omitted SRPK1 kinase and omitted compounds were also added as controls. All wells contained one percent DMSO. One micromolar ATP was added, wells minus ATP were used as background controls. The plate was then incubated at 30° C. for 10 minutes. An equal volume of Kinase-Glo (Promega, 25 ul) was added to each well and the plate read for luminescence using an Fluostar Optima (BMG Labtech).
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 487.53, ALogP 4.3, HBA 6, HBD 1, PSA 64.85, QED 0.54
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2nccn2C)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: VFAZKJWIROMCEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 553.67, ALogP 4.37, HBA 10, HBD 2, PSA 105.37, QED 0.26
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(C(=O)Nc4ccccc4N)s3)ncn2)CC1
InChIKey: BMFUIUDLVMJYGT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 424.53, ALogP 2.65, HBA 9, HBD 3, PSA 112.3, QED 0.52
Compound (SMILES): O=C1NC(c2cccc(NCc3ccc(F)cc3)n2)(c2cccc(Nc3ccc(F)c(F)c3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: XLIRIXDHTSWQIN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 660.12, ALogP 8.23, HBA 7, HBD 4, PSA 99.17, QED 0.13