lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1[nH]c2ccccc2c1[C@H]1NC(=O)c2ccc(O)cc21
InChIKey: MPCMVISHWIWVIQ-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of C-terminal Avi-tagged biotinylated KRas G12D mutant (1 to 169 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in KRas G12D mutant-SOS1 (564 to 1049 residues) protein-protein interaction incubated for 60 mins by TR-FRET LANCE assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 321.38, ALogP 2.77, HBA 3, HBD 3, PSA 68.36, QED 0.69
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(Br)cc23)cc1
InChIKey: PESSDQDERPAVNH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus expression system using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 408.26, ALogP 5.01, HBA 4, HBD 3, PSA 74.25, QED 0.25
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](O)[C@]1(C)O
InChIKey: YSQICYAVGRGRCW-CPBVFMMISA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 468.5, ALogP 3.88, HBA 6, HBD 4, PSA 121.36, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)cc1
InChIKey: NSGJWVVFFNBRGB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 0.348 nM (pChEMBL 9.460000038146973)
Descriptors: MW 388.45, ALogP 5.19, HBA 5, HBD 1, PSA 72.2, QED 0.48
Compound (SMILES): CN1CCC(n2cc(NC(=O)c3n[nH]c4ccc(-c5cnn(C)c5)cc34)cn2)CC1
InChIKey: DQWBYCBUTPEWFQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.48, ALogP 2.68, HBA 7, HBD 2, PSA 96.66, QED 0.55
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(CCN(C)C)CC3)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: VENBOQULCZPZRI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 480.62, ALogP 1.73, HBA 9, HBD 2, PSA 98.63, QED 0.65
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOc2ccc(-c3ccccc3)cc2)cc1O
InChIKey: WKSCDDRDKBQPHE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 402.41, ALogP 2.7, HBA 5, HBD 3, PSA 108.75, QED 0.55
Compound (SMILES): N#Cc1cccc(CCCc2cc(=O)c3c(O)cccc3o2)c1
InChIKey: HRMVWCMITUAMCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor (unknown origin) by calcium mobilization assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.33, ALogP 3.55, HBA 4, HBD 1, PSA 74.23, QED 0.8
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1CCS(=O)(=O)CC1
InChIKey: LOOWXSUDJJEUCC-JBRSBNLGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured by ELISA
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 673.64, ALogP 5.45, HBA 5, HBD 1, PSA 97.38, QED 0.34
Compound (SMILES): O=C(c1cncn1Cc1ccccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: OBUMDWCXRJHJOD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 392.89, ALogP 4.21, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@@H]1COCC[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FTEXYKVSENDFKC-AYRHNUGRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccccc1
InChIKey: NANAJHHBVUSFIF-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 492.6, ALogP 6.66, HBA 4, HBD 2, PSA 67.43, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Nc2ncnc3c2OCCN3)cc1
InChIKey: LKAYAKCPIVNWOR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 2275 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.84, ALogP 4.32, HBA 6, HBD 4, PSA 100.2, QED 0.52
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1[N+](=O)[O-]
InChIKey: UMLWKXXDIJCNKR-VCRXTVNUSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 430.46, ALogP 4.52, HBA 4, HBD 3, PSA 117.13, QED 0.31
Compound (SMILES): Cc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccc(CN5CCOCC5)cc4)c(F)c3F)cc2[nH]1
InChIKey: FTGQXQKIHZBOQK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory Enzyme Activity (In Vitro Assay): Reagents used: L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.3183650 Decylubiquinone, Sigma, D7911.Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer.2, 6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in buffer.Decylubiquinone stock solution of 20 mM in buffer.DMSO used as vehicle.Procedure:5 μL of Dimethyl sulfoxide or a compound of formula (I) in DMSO solution was added to the wells of a 96 well plate. Compounds of formula (I) were measured at 10 μM.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 499.46, ALogP 5.29, HBA 4, HBD 2, PSA 78.45, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1F)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: CZMFKHZKGYYFSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 500.58, ALogP 4.49, HBA 8, HBD 3, PSA 100, QED 0.36
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: VRGHMOBQGCZRHO-BWFKDYRHSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Activation of human NPFF2R overexpressing CHO cells assessed as inhibition of forskolin-stimulated cAMP degradation incubated for 30 mins in presence of IBMX and 10% FBS by fluorescence based assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 4358.09
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(C(C)(C)C)cc1
InChIKey: CKXMKEHIZGVZKY-HHHXNRCGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 609.78, ALogP 5.4, HBA 10, HBD 2, PSA 113.33, QED 0.27
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3nccs3)ccc12
InChIKey: SQIRDMQXJCPDHP-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.49, ALogP 4.93, HBA 6, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): CCN1CCN(CC#CC(=O)Nc2ccc3nccc(Oc4ccc(C(=O)Nc5ccccn5)cc4)c3c2)CC1
InChIKey: XQTAXOFEPGOWGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed in baculovirus infected Sf9 cells using fluorescein labeled Blk/Lyntide substrate preincubated with enzyme for 60 mins followed by further incubation with substrate and ATP for 120 mins by IMAP assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 534.62, ALogP 4.25, HBA 7, HBD 2, PSA 99.69, QED 0.34
Compound (SMILES): COc1ccc(CNc2nc(N)nc3c2ccn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: JWXHIPSZFWHKFV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic-(RHKKAc) as substrate by fluorescence assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 493.57, ALogP 4.52, HBA 8, HBD 4, PSA 133.11, QED 0.23
Compound (SMILES): Cc1cccnc1N1CCN(C(=O)N2CCNc3cc(Cl)ccc32)CC1
InChIKey: RILYCKHYNBLLHL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.71, QED 0.84
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccccc3OC)nc2N1C1CCCC1
InChIKey: AWEYXSHVNVPHJL-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.48, ALogP 4.02, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(Cn4cc(F)c(=O)[nH]c4=O)nn3)ccc12
InChIKey: OTYBQZROSNNJEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 6 hrs measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 173.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 369.31, ALogP 0.72, HBA 8, HBD 1, PSA 115.78, QED 0.53
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccccc1Cl)c1sccc1C
InChIKey: PSHSIWSIFOPOKF-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 489.11, ALogP 5.51, HBA 5, HBD 2, PSA 52.57, QED 0.4
Compound (SMILES): CC(C)[C@@H]1N(C(=O)CC(C)(C)C)CC[C@@]12C(=O)N(c1cccc(-c3ccc(CO)c(S(C)(=O)=O)c3)c1)c1ccccc12
InChIKey: CJRGDJGNDOAXBL-VBTAUBHQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at human LXRbeta transfected in human HEK293T cells co-transfected with pSG5 and pGL3/(DR-4)-c-fos-FF-luc/pCMV/Renilla-luc assessed as receptor transactivation incubated for 20 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 588.77, ALogP 5.86, HBA 5, HBD 1, PSA 94.99, QED 0.39
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(N)=O)C1=O)C(N)=O
InChIKey: YBQCBGKSEURQPY-PIOLXUNYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 2216.82
Compound (SMILES): Cc1ccc(C[C@@H](C)NC(=O)c2ccc3c(c2)/C(=C/c2[nH]c(C)c(NC(=O)CCl)c2C)C(=O)N3)cc1
InChIKey: ANBJETUDMSZMCK-NXUSMQHESA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 505.02, ALogP 4.97, HBA 3, HBD 4, PSA 103.09, QED 0.27
Compound (SMILES): COc1cccc2cc[n+](-c3ccccc3Br)cc12.[Br-]
InChIKey: HQHIMLPNEKKZBT-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 89500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 315.19, ALogP 3.89, HBA 1, HBD 0, PSA 13.11, QED 0.65
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1
InChIKey: JIQVQICEOCLXMK-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 481.73, ALogP 5.52, HBA 5, HBD 2, PSA 58.36, QED 0.38
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CCOCC1)c1[nH]c(-c2ccc(F)cc2)nc1C(N)=O
InChIKey: UNZNVKKXXYZTJE-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 27850 nM (pChEMBL 4.550000190734863)
Descriptors: MW 472.56, ALogP 3.83, HBA 5, HBD 3, PSA 127.17, QED 0.4
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PTRZTFYDEIPOBW-JQTYSHOSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Leu-Arg-AMC as substrate measured after 20 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 556.67, ALogP 5.79, HBA 4, HBD 3, PSA 107.01, QED 0.19
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)CC1
InChIKey: IQWIFOWDOKHGQE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.67, ALogP 5.51, HBA 5, HBD 2, PSA 67.08, QED 0.33
Compound (SMILES): COc1ccncc1NC(=O)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: FZLWCZPNESZICM-BGYRXZFFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 478.98, ALogP 5.13, HBA 5, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): COc1cc2c(c(OC)c1OC)CCN(CCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)C2
InChIKey: LTMVYRZWZXTVMJ-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 microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 517.62, ALogP 4.47, HBA 9, HBD 0, PSA 84.92, QED 0.28
Compound (SMILES): Oc1ccccc1/C=N\C1CCN(Cc2ccccc2)C1
InChIKey: ZKSWOPXEHZPXIM-UNOMPAQXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 4154 nM (pChEMBL 5.380000114440918)
Descriptors: MW 280.37, ALogP 3.09, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: VDJUNGDXRBYHHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 370.36, ALogP -1.32, HBA 6, HBD 3, PSA 144.12, QED 0.58
Compound (SMILES): C=CC(=O)NCC(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIKey: UTVNVZCVRRDGIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 458.52, ALogP 2.96, HBA 7, HBD 3, PSA 108.48, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)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](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: SDQPWENSCDPIGR-HJRQUUCWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in HEK293 cells assessed as inhibition of adenosine-induced stimulation of cAMP accumulation by FRET assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 4384.87
Compound (SMILES): Cc1cc(F)cc(CNc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: KMEGQNKGSCVGJZ-FNORWQNLSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.42, ALogP 5.19, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): C[C@H]1COC[C@H](C)N1c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: BFPCFGGFGQMJQG-QWRGUYRKSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human whole blood assessed as reduction in PMA//anti-CD28 antibody-induced IL2 level pre-incubated for 1 hrs before stimulation with PMA//anti-CD28 antibody by MSD assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.86, ALogP 4.05, HBA 7, HBD 2, PSA 96.68, QED 0.6
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)c(Br)c1C(C)(C)C
InChIKey: NHWNLMFQAHUAHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.35, ALogP 3.63, HBA 4, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Cn2cc(F)c(=O)[nH]c2=O)c1
InChIKey: DGMJHWZCRVOAEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 342.31, ALogP -1.04, HBA 6, HBD 3, PSA 144.12, QED 0.65
Compound (SMILES): OC1CCN(Cc2ccccc2)CC1
InChIKey: BPPZXJZYCOETDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.27, ALogP 1.64, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: LRSYPJHDWUKEPT-GEISNHDDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 4.4% HSA
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 5532.25
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccccc2C(N)=O)CC1.Cl
InChIKey: YEPLFRAGZVDZKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 396.49, ALogP 2.33, HBA 5, HBD 2, PSA 87.9, QED 0.72
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(Cl)nn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: HTZWPHWSKXLSGW-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.76, ALogP 2.32, HBA 7, HBD 1, PSA 90.52, QED 0.69
Compound (SMILES): C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H](N)[C@H]1OC(O)C1CO1
InChIKey: OUQHIYLYXNEVEU-JKHXMZLYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 512.57, ALogP 3.41, HBA 7, HBD 4, PSA 127.06, QED 0.22
Compound (SMILES): O=C(c1cc(F)c([N+](=O)[O-])cc1F)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: MJXURPXSMJDLAS-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 506.34, ALogP 5.73, HBA 4, HBD 0, PSA 66.69, QED 0.33
Compound (SMILES): CNC(=O)[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: QWTLJZSIFBCFBX-NEPJUHHUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.42, ALogP 2.78, HBA 5, HBD 4, PSA 94.73, QED 0.52
Compound (SMILES): Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccc(O)cc4)cc3)cc2[nH]1
InChIKey: KLPDTBKKVUVTMZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-dihydroorotic acid as substrate preincubated for 30 mins followed by substrate addition measured every 10 mins in presence of decylubiquinone by DCIP dye based coupled enzyme assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 344.37, ALogP 4.61, HBA 3, HBD 3, PSA 86.21, QED 0.51
Compound (SMILES): CCCC[C@@H](CO)Nc1cc(N)nc2ccccc12
InChIKey: ILKNYUIUUMUPMV-NSHDSACASA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 3, PSA 71.17, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1.Cl.Cl
InChIKey: LDKTYVXXYUJVJM-FBHGDYMESA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human GST-tagged ROCK1 catalytic domain expressed in baculovirus expression system by Kinase-Glo luminescent kinase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 453.54, ALogP 4.89, HBA 5, HBD 2, PSA 94.31, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: KLGLHGCLJBABEG-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 567.69, ALogP 6.85, HBA 6, HBD 3, PSA 96.53, QED 0.16
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC4(F)CNC4)n3)cc12
InChIKey: CXHDPTXKMJCIQC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 313.34, ALogP 2.02, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): CN1CCCN(c2nc3ncc(Cl)cc3n3cnnc23)CC1
InChIKey: PLSIRSPTBSKMDP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 317.78, ALogP 1.47, HBA 7, HBD 0, PSA 62.45, QED 0.68
Compound (SMILES): C(=N\C1CCN(Cc2ccccc2)C1)\c1ccccc1
InChIKey: ZLKPJIXUEUCDST-UYRXBGFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 2684 nM (pChEMBL 5.570000171661377)
Descriptors: MW 264.37, ALogP 3.38, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CC(CCO)n1nc(-c2cnc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: IQEXGNICMLKERI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 2.26, HBA 7, HBD 3, PSA 129.28, QED 0.58
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3SC(F)F)c[nH]c2c1
InChIKey: CSQZZFPLCDWCHI-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.46, ALogP 3.98, HBA 6, HBD 3, PSA 89.42, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: DPRRRPISZZAPRW-HZBPPLAJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Galpha(i1)-RlucII(91) assessed as induction of dissociation of Galpha(i1) from G-beta-gamma subunits incubated for 5 mins by BRET assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 3865.71
Compound (SMILES): COc1ccc(-c2cccc(C(C)=O)c2)n2nc(C3CC3)nc12
InChIKey: RKXZIARGENBWKB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 307.35, ALogP 3.48, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): COc1c(F)cc(Cl)cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
InChIKey: SHNDOZSYOIZPOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 386.77, ALogP 3.17, HBA 6, HBD 2, PSA 97.2, QED 0.56
Compound (SMILES): CC1CCCN(CCCCCCOc2ccc3oc4ccccc4c(=O)c3c2)C1
InChIKey: ORWWEFNRIIMKFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 393.53, ALogP 5.62, HBA 4, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1ccc(C2(C(F)(F)F)CC2)cc1
InChIKey: GGKYQVCAEWCQFF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.39, ALogP 3.67, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): CNc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1
InChIKey: PHEGDBVVFIATGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.92, ALogP 4.13, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccccc2F)[C@@H](O)[C@H]1O
InChIKey: XDEAFXITXQUMNN-ZCIWVVNKSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 624.69, ALogP 2.13, HBA 13, HBD 4, PSA 201.01, QED 0.16
Compound (SMILES): N[C@H](CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)Cc1ccccc1
InChIKey: RCEBIRBTJLDYSL-ZDUSSCGKSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 440.95, ALogP 3.72, HBA 6, HBD 3, PSA 97.11, QED 0.5
Compound (SMILES): CN(C)c1ccc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BDHGVECRVCWGHB-OKCVXOCRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6456.5 nM (pChEMBL 5.190000057220459)
Descriptors: MW 504.02, ALogP 5.13, HBA 6, HBD 1, PSA 104.48, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIKey: ITLAXNPMKHSQIH-ZCIWVVNKSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 674.7, ALogP 3.01, HBA 13, HBD 4, PSA 201.01, QED 0.15
Compound (SMILES): C[C@H](NCc1ccc(OCCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O
InChIKey: OFATVJAEJSKMMU-SANMLTNESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 588.2, ALogP 5.68, HBA 6, HBD 2, PSA 75.76, QED 0.19
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cccs3)ccc12
InChIKey: IJCONXRKNCQNPB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 388.45, ALogP 4.67, HBA 4, HBD 3, PSA 86.88, QED 0.43
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(CC(C)C)C1
InChIKey: SWWBAQUHFYAATO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in BTK phosphorylation measured after 30 mins by phosphotyrosine detection method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 433.56, ALogP 4.12, HBA 6, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): Cc1nn(-c2ccnc3[nH]c(-c4cccc5c4ccn5C)nc23)cc1CN(C)C
InChIKey: WCJUHMIFNPLSSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 385.48, ALogP 3.67, HBA 6, HBD 1, PSA 67.56, QED 0.51
Compound (SMILES): CSC(=O)SC
InChIKey: IUXMJLLWUTWQFX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 122.21, ALogP 1.83, HBA 3, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): COc1ccc(CSc2nnc(COc3ccc4c(C)cc(=O)oc4c3)o2)cc1
InChIKey: FNFOVWUPMKDVAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 410.45, ALogP 4.36, HBA 8, HBD 0, PSA 87.59, QED 0.33
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1[C@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: XUQMYSDQQXQODI-AREMUKBSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 431.5, ALogP 5.33, HBA 6, HBD 2, PSA 105.62, QED 0.44
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccccc3)c(C3CC3)nc21
InChIKey: SXOVPDSRBVJYOK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 343.39, ALogP 3.12, HBA 5, HBD 0, PSA 56.89, QED 0.53
Compound (SMILES): Cc1c(C(=O)/C=C/NCCc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: VQVZORQMEMBMHD-ACCUITESSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 440.55, ALogP 3.03, HBA 7, HBD 2, PSA 106.56, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1Cl)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: VIQWFQHYSVMVGC-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 410.92, ALogP 6.12, HBA 2, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): CN(C)CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIKey: OUBJQRPJFFVNON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 542.93, ALogP 5.41, HBA 8, HBD 2, PSA 122.52, QED 0.21
Compound (SMILES): CC(=O)N(C)Cc1cc2c(nc1C=O)N(C(=O)Nc1cc(NC(C)C)c(C#N)cn1)CCC2
InChIKey: JSQVANACZJNWAP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (unknown origin) expressed in Sf9 insect cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 peptide as substrate in presence of ATP measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 449.52, ALogP 2.94, HBA 7, HBD 2, PSA 131.32, QED 0.65
Compound (SMILES): CN1CCC(Nc2c(C#N)cnc3ccc(-c4c[nH]c5ncccc45)cc23)CC1
InChIKey: ANBPRTXIECGGEM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.47, ALogP 4.16, HBA 5, HBD 2, PSA 80.63, QED 0.56
Compound (SMILES): CN1C(=O)c2ccccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: YOSFKTZILAAWFE-JOCQHMNTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced TNFalpha secretion preincubated for 1 hr followed by LPS-stimulation and measured after 20 hrs by magnetic beads technique based assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 339.4, ALogP 3.18, HBA 5, HBD 2, PSA 74.69, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCNC2
InChIKey: JJCKNZYSJCVUFI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.55, ALogP 4.16, HBA 5, HBD 3, PSA 62.39, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc1
InChIKey: BHNXTKCFFPDUNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 409.88, ALogP 3.01, HBA 7, HBD 1, PSA 116.15, QED 0.49
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2)CC1
InChIKey: YWWSWOHOMIZEMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 505.64, ALogP 4.33, HBA 7, HBD 2, PSA 110.44, QED 0.42
Compound (SMILES): Cn1nc(-c2ccc(OCC3C[C@H]4CC[C@@H](C3)N4)c(F)c2)c2cnc(N)nc21
InChIKey: DSWZHRVQJSIDFD-QXMXGUDHSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQU3
Assay: Antagonist activity at TLR9 in mouse splenocytes assessed as inhibition of CpG1585-induced IL6 production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.44, ALogP 2.66, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CCNCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: HWAJTAQZIKDHGT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 566.19, ALogP 7.61, HBA 6, HBD 3, PSA 75.64, QED 0.19
Compound (SMILES): COc1ccc(CC(NC(=O)Nc2ccc(Cl)cc2)C(N)=O)cc1
InChIKey: JGLDJTDJTTXFET-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.8, ALogP 2.57, HBA 3, HBD 3, PSA 93.45, QED 0.75
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: OSHIKSNZQWLEJY-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity 20S proteasome beta subunit 1 of human MCF7 cells using fluorogenic substrate Z-LLE-AMC after 1 hr by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.83, ALogP 4.79, HBA 6, HBD 2, PSA 118.41, QED 0.43
Compound (SMILES): CCCOc1ccc2oc(CC)cc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: PWTNOQFZXZWJLC-YLAFAASESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 273.38, ALogP 3.85, HBA 3, HBD 1, PSA 48.39, QED 0.87
Compound (SMILES): CC(=O)NC(C)c1cnc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)cn1
InChIKey: VMXGIEFLLPSRDD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC2 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.49, ALogP 5.11, HBA 6, HBD 1, PSA 82.57, QED 0.44
Compound (SMILES): C[C@@H]1CCNC[C@@H]1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: LTNGKOAIMLLMQU-BZNIZROVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.85, ALogP 3.69, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)n(C[C@H]2CC[C@H](C(=O)Nc3ccncc3)CC2)c(=O)c2nc[nH]c21
InChIKey: UBRJROSZFSUGRT-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 483.53, ALogP 2.65, HBA 8, HBD 2, PSA 138.46, QED 0.43