lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC(F)(F)F)Nc1cccc(NC(=O)c2ccccc2Br)c1
InChIKey: HKEXQLZSSVMVGN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Negative allosteric modulation of PAR1 in human EAhy926 cells assessed as reduction in TFLLRN-NH2-induced intracellular calcium mobilization incubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 401.18, ALogP 4.59, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): COc1ccc(CNc2nncc3ccccc23)cc1
InChIKey: ABKDMLOQVHLCID-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 3.25, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2cnn(C)c2O)c(N2CCN(Cc3ccc(F)cc3)CC2)n1
InChIKey: VZSVYNXXSRKAEI-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.48, ALogP 2.54, HBA 7, HBD 2, PSA 86.52, QED 0.65
Compound (SMILES): COc1cc(O[C@H]2C[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)c2c(c1F)CCNC2
InChIKey: IFVXAAMSHASVPU-WUHBCXKYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.46, ALogP 1.65, HBA 8, HBD 3, PSA 101.66, QED 0.58
Compound (SMILES): c1ccc(/N=N/c2ccc(CN3CCN([C@H]4CC[C@@H](c5ccccc5)CC4)CC3)cn2)cc1
InChIKey: YZSOQMZFWBOWEV-PBZNVEDGSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 expressed in HEK293 cells assessed as reduction of Cd2+ influx preincubated for 5 mins followed by CdCl2 addition measured under dark state by calcium-5 fluorescence dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 439.61, ALogP 6.34, HBA 5, HBD 0, PSA 44.09, QED 0.42
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1coc(-c2noc(CC3CN4CCC3CC4)n2)c1
InChIKey: VFOWOWUDFKOIKL-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes measured at peak to net charge ratio at -60 mV holding potential treated for 12 secs followed by compound washout for 181 secs by whole cell two electrode voltage-clamp assay
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.31, ALogP 2.21, HBA 5, HBD 0, PSA 55.3, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O)C(C)C)C(C)C
InChIKey: VXCISMMEJHJUTI-MQINJGFASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 2348.79
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1Oc1c(C)n[nH]c1C
InChIKey: ZFEGLYHROKAIFG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin-A2 using H1 histone as substrate after 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 476.53, ALogP 4.06, HBA 8, HBD 2, PSA 104.06, QED 0.44
Compound (SMILES): CCCCOc1nc(N)c2nc(O)n(CCCN3CCCCC3)c2n1
InChIKey: BMFALWWMQXNHKG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in cryopreserved human PBMC assessed as IFN-alpha production after 24 hrs by MSD assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 348.45, ALogP 2.17, HBA 8, HBD 2, PSA 102.32, QED 0.7
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2cccc(C(F)(F)F)c2)C2=C(CCCC2=O)N1
InChIKey: HRGGIEKHJBVFBM-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.46, ALogP 5.62, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): COc1ccc(SCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: OHHKIRZGQVDOQY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 assessed as decrease in deacetylation of FLUOR DE LYS Green substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 364.47, ALogP 4.82, HBA 4, HBD 2, PSA 64.35, QED 0.49
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3nnc4ccccc43)ccc2Br)C1
InChIKey: QVSHYSGTVBEHSR-ZDUSSCGKSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.37, ALogP 2.86, HBA 6, HBD 1, PSA 97.19, QED 0.61
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccccc1F
InChIKey: OJDSVLWIEBXHPC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 217.24, ALogP 2.81, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): O=C(O)CC12CCC(c3ccc(-c4ccc(Nc5nnc(C6CCC6)o5)cc4)cc3)(CC1)CO2
InChIKey: IGLDKUZNVAQKJM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-complexed oleate by LC/MS/MS analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.55, ALogP 5.8, HBA 6, HBD 2, PSA 97.48, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIKey: PQTYDOPYQOAELL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.29, ALogP -0.23, HBA 4, HBD 2, PSA 117.77, QED 0.79
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1
InChIKey: RFKXAYJUFUZBMA-INIZCTEOSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 489.39, ALogP 3.14, HBA 4, HBD 2, PSA 64.68, QED 0.68
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2ccccc2o1
InChIKey: SMBCWOAXSPIQSZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 424.51, ALogP 5.48, HBA 6, HBD 1, PSA 83.73, QED 0.35
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1OC(F)(F)F
InChIKey: CEKWYDCDNYNQHL-FQLPYIGMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 850.8, ALogP 4.92, HBA 12, HBD 5, PSA 249.34, QED 0.03
Compound (SMILES): CCC(C)n1cc(-c2nc3ccccc3nc2Cl)c2cc(OC)ccc21
InChIKey: GNOGKKCNXRDYFI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin) using cAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated for 1 hr by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 365.86, ALogP 5.88, HBA 4, HBD 0, PSA 39.94, QED 0.45
Compound (SMILES): Cc1ccnn1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1.Cl
InChIKey: IOYUQYAAMXVOMK-MBUMRYSBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(C)c2)CC1
InChIKey: DZXSEYITFJOIRX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 283.37, ALogP 3.53, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIKey: GVDJHTZUKVHPER-ROUUACIJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.3, ALogP 4.43, HBA 3, HBD 2, PSA 64.92, QED 0.64
Compound (SMILES): COc1ccc(Nc2c(-c3nc[nH]c3C)nc3ccccn23)cc1
InChIKey: XRVIWFNKNCRKGR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 319.37, ALogP 3.79, HBA 5, HBD 2, PSA 67.24, QED 0.6
Compound (SMILES): CN(Cc1ccnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)c1)Cc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1
InChIKey: JFZKYPJKWAMWMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using BTCh as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by Ellman's method
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 670.82, ALogP 6.17, HBA 9, HBD 3, PSA 133.2, QED 0.16
Compound (SMILES): O=C1COC2(CCN(Cc3ccccc3)CC2)CN1c1ccccc1
InChIKey: KBEJBFGBZGNZHJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 3044 nM (pChEMBL 5.519999980926514)
Descriptors: MW 336.44, ALogP 3.08, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c(-c2ccc(OCCO)nc2)cn1
InChIKey: YJSJVQSLHPYCCH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.42, ALogP 2.76, HBA 7, HBD 3, PSA 118.49, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)COCC4)CC2)cc1
InChIKey: LKXXRPOJTMCZTK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 342.4, ALogP 1.18, HBA 6, HBD 1, PSA 70.69, QED 0.9
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(OCCN)cc2)NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1OC
InChIKey: HFXZGMJKSPGKIR-WICGTENFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1587.74
Compound (SMILES): O=C(CCCCc1nn[nH]n1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1
InChIKey: CGMBIPBCZVJNAB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin in healthy human plasma assessed as reduction in LPA level after 3 hrs by mass spectrometric analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 418.51, ALogP 1.87, HBA 7, HBD 2, PSA 112.58, QED 0.56
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)c3cc(-c4ccccc4)no3)[C@H]2C1
InChIKey: CMMRNABFYAATQI-HIFRSBDPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.34, ALogP 1.97, HBA 5, HBD 0, PSA 73.37, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: XDQBUBAUMVFYDD-XIBUDJTISA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4395.88
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1
InChIKey: MJJJRRMQCUUKEO-IZZDOVSWSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 531.62, ALogP 5.68, HBA 6, HBD 4, PSA 115.04, QED 0.18
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: BTQXZESHJSOQFU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D2L receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 12046 nM (pChEMBL 4.920000076293945)
Descriptors: MW 454.04, ALogP 5.4, HBA 4, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc4c(c3)CCN(C)C4=O)c2)CC1
InChIKey: KPOMAEBWHRSXCL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [32P]S1P from recombinant human S1PR1 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 589.71, ALogP 7.22, HBA 5, HBD 2, PSA 91.34, QED 0.27
Compound (SMILES): Cc1ccc(-c2csc(Cn3nc(CC(=O)O)c4ccccc4c3=O)n2)cc1
InChIKey: AAZUDPJIKJRORR-UHFFFAOYSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 391.45, ALogP 3.5, HBA 6, HBD 1, PSA 85.08, QED 0.56
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)[C@H]3C[C@@H](Cl)C3)c2)[nH]1
InChIKey: UNPCCYFJMCHROL-OKILXGFUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.91, ALogP 4.96, HBA 4, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: QIEKHLDZKRQLLN-FOIQADDNSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 471.53, ALogP 2.04, HBA 8, HBD 2, PSA 117.42, QED 0.69
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1cccc(F)c1
InChIKey: OLZDZYHEIBZXCI-CSKARUKUSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged c-KIT T670I mutant (544 to 935 residues) (unknown origin) expressed in baculovirus infected sf9 cells pre-incubated for 60 mins followed by ATP addition and measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 415.43, ALogP 4.23, HBA 4, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): COc1cccc(Cn2c3ccc(-c4cccc(C(=N)N)c4)cc3c3cc(-c4cccc(C(=N)N)c4)ccc32)c1
InChIKey: AYEZKKWKRGKLFW-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 to 177 residues) protease domain expressed in Escherichia coli Bl21(DE3) using Bz-nKRR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured by fluorescence based assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 523.64, ALogP 6.75, HBA 4, HBD 4, PSA 113.9, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: VGUFCQMUVOAEKF-GLYQEPKOSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1805.13
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccnnc2)ccc1F
InChIKey: WYMCVPPNOFFNGE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCRScan assay: inhibition of Alpha2A
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.38, ALogP 1.91, HBA 5, HBD 2, PSA 101.05, QED 0.67
Compound (SMILES): CN1CC/C=C/[C@H](OCCN2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIKey: OCZBGAPIVMKKDK-HBUYLHAMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 5 nM biotin-Bim by HTRF assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 820.4, ALogP 4.09, HBA 9, HBD 2, PSA 131.96, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1ccc(F)cc1
InChIKey: SHBJYYFMMRJMMJ-HHHXNRCGSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged Bcl-2 (M1 to F212 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 742.87, ALogP 5.22, HBA 11, HBD 2, PSA 165.02, QED 0.1
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)cc(OC)c1
InChIKey: MZRGJZWOUZGECP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 5630.5 nM (pChEMBL 5.25)
Descriptors: MW 430.51, ALogP 5.02, HBA 5, HBD 2, PSA 77.41, QED 0.43
Compound (SMILES): CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: JQNINBDKGLWYMU-GEAQBIRJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 5 nM biotin-Bim by HTRF assay
Measurement: Ki = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 613.22, ALogP 5.9, HBA 6, HBD 1, PSA 84.94, QED 0.4
Compound (SMILES): O=C(CCc1csc(CCc2ccc(O)cc2)n1)NO
InChIKey: VIQPGKFFJURLGP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 470.1 nM (pChEMBL 6.329999923706055)
Descriptors: MW 292.36, ALogP 2.07, HBA 5, HBD 3, PSA 82.45, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: CICZGTVNSVVRFC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.44, ALogP 4.07, HBA 6, HBD 2, PSA 106.87, QED 0.45
Compound (SMILES): CN(C)[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1cccc(OC(F)(F)F)c1
InChIKey: NBPVIHVBADJLHI-PBHICJAKSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: GLS Enzyme Potency Assay: A Glutamate Oxidase/AmplexRed coupled assay was used to measure the ability of compounds to bind to and inhibit the activity of GLS1 in vitro. 6His tagged GLS protein (amino acids 63-669) expressed in E. Coli was purified and stored at −80° C. in aliquots. GLS1 was diluted to 2×working concentration and incubated at room temperature to allow the tetrameric/dimeric forms to reach steady state. Assay measurements were performed in buffer comprising 50 mM TRIS pH 7.8, 100 mM NaPO4, pH 7.8, 0.001% v/v Tween20. Purified recombinant GLS1 protein was diluted in assay buffer to 12 nM and pre-incubated at room temperature for 30 minutes. Test compounds were prepared by dilution in 100% DMSO to give the correct dose range for 12 point concentration response and an appropriate volume (2.5-60 nl) dispensed into 384 well micro assay plates (Greiner product code 784900) using a Labcyte Echo 555 acoustic dispenser. DMSO concentration was maintained at 2% by back filling with DMSO solution. 3 μL of diluted GLS1 protein (12 nM) was then dispensed into each well using a BioRaptr automated dispenser (Beckman-Coulter) and incubated for 15 minutes at room temperature. 3 μL of 100 mM glutamine diluted in assay buffer was then added and the reaction incubated at room temperature for 60 minutes. The reaction was then stopped by addition of 45 μM 6-(2-bromoethynyl)-2,3-dimethyl-quinazolin-4-one, 75 μM Amplex Red, 0.375 units/mL Horseradish Peroxidase, 0.12 units/mL Glutamate Oxidase in 100 mM TRIS pH7.5. After 30 minutes at room temp in the dark, plates were read on a Perkin Elmer EnVision using 535/590 nm optic filters and raw data analysed using Genedata to generate IC50 values. An artefact version of the assay where the 6His tagged GLS protein and glutamine were replaced with assay buffer was also used to rule out non specific effects on the assay components.
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 508.53, ALogP 3.16, HBA 10, HBD 2, PSA 108.4, QED 0.47
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCNC(=O)NCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: LJWNNXVLKPPMLD-NSOVKSMOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 558.76, ALogP 3.03, HBA 7, HBD 6, PSA 124.11, QED 0.14
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C(=O)c3cc(=O)n(O)c(=O)[nH]3)cc2)cc1
InChIKey: BAKOTOCTTHUGPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase using deoxynucleotide triphosphates and 18 nucleotide DNA primer annealed to 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.33, ALogP 1.46, HBA 7, HBD 2, PSA 118.46, QED 0.41
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)c(C(F)(F)F)n1
InChIKey: RAYLADSIJRNUEN-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 508.86, ALogP 4.18, HBA 8, HBD 2, PSA 97.86, QED 0.38
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5(O)CC5)c(NC5(C)CC5)nc34)[nH]c21
InChIKey: AWSQCMGUEHCTJL-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 419.49, ALogP 2.69, HBA 6, HBD 4, PSA 112.04, QED 0.51
Compound (SMILES): O=C(O)[C@@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)C[C@H]1O
InChIKey: GZMOOCYTZMPTMH-MEBBXXQBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Biological Assay: The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. In such an assay, interaction of cofactor-derived peptides with human RORgammaT-Ligand Binding Domain (LBD) can be measured. The TR-FRET technique is a sensitive biochemical proximity assay that will give information concerning the interaction of a ligand with the LBD, in the presence of cofactor-derived peptides (Zhou et al., Methods 25:54-61, 2001).To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. This peptide mimics the recruitment of co-activators to RORgammaT through its interaction with the LXXLL (SEQ ID NO:1) (e.g., NR box) motifs (Xie et al., J. Immunol. 175: 3800-09, 2005; Kurebayashi et al., Biochem. Biophys. Res. Commun. 315: 919-27, 2004; Jin et al., Mol. Endocrinology 24:923-29, 2010). The RORγ-Ligand Binding Domain TR-FRET Assay was run according to the following protocol.HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathione sepharose chromatography. Separately, SF9 cells not expressing any recombinant protein were lysed and the lysate was added to the purified RORγ-LBD at 0.25 μl lysate (from 10,000 SF9 cells)/nM purified protein. The mixture was then diluted in assay buffer (50 mM Tris pH 7.0, 50 mM KCl, 1 mM EDTA, 0.1 mM DTT) to obtain RORγ-LBD final concentration of 3 nM in 384-well assay plate.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 485.82, ALogP 3.81, HBA 6, HBD 2, PSA 95.66, QED 0.55
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSc3cccc(NC(=O)c4cncc(Br)c4)c3)n(-c3ccccc3)n2)cc1C
InChIKey: BRQKWGBEIKPKER-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 626.58, ALogP 7.61, HBA 6, HBD 2, PSA 88.91, QED 0.17
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-n4cnc(C)c4)nc13)C(=O)N2C
InChIKey: FSMTUHGXWGJNKK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 12130 nM (pChEMBL 4.920000076293945)
Descriptors: MW 449.49, ALogP 3.13, HBA 7, HBD 1, PSA 106.42, QED 0.5
Compound (SMILES): Nc1nc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XTDKAAMWJMRALL-HSYXGJODSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 530.34, ALogP 1.49, HBA 12, HBD 5, PSA 177.07, QED 0.18
Compound (SMILES): Cc1ccc(CN(C)CCCCn2nc(-c3ccccc3)oc2=O)c(C)c1
InChIKey: SLAOSBOIGOOZSM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.48, ALogP 4.03, HBA 5, HBD 0, PSA 51.27, QED 0.57
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: HCBIATVCCJRSKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Inhibition of ERK8 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): Cc1c(N2CCN(Cc3cccc4nonc34)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: KIBBZYPAXPRNBZ-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 637.64, ALogP 4.08, HBA 10, HBD 1, PSA 115.42, QED 0.25
Compound (SMILES): c1ccc(CN2CCC(Cn3cc(CSc4nc5ccccc5[nH]4)nn3)CC2)cc1
InChIKey: PPCLZSQPGRUGBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 418.57, ALogP 4.36, HBA 6, HBD 1, PSA 62.63, QED 0.45
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc(C(C)C)cc2)n1
InChIKey: XMRABUIVKYDWIU-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 368.76 nM (pChEMBL 6.429999828338623)
Descriptors: MW 407.53, ALogP 3.54, HBA 9, HBD 0, PSA 93.17, QED 0.27
Compound (SMILES): Cc1ccnc(NCc2cc3cc(Cl)ccc3[nH]c2=O)c1
InChIKey: CBFXKVFGFBFFOJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 299.76, ALogP 3.5, HBA 3, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): Cc1cc(CN2CCN(C)CC2)cc(NC(=O)c2cccc(C#Cc3cnc4cnc(-c5ccc(N)cc5)cn34)c2C)c1
InChIKey: WHPGNGKXSZTMOD-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human His-tagged TrkB catalytic domain (526 to 838 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 41.34 nM (pChEMBL 7.380000114440918)
Descriptors: MW 569.71, ALogP 4.99, HBA 7, HBD 2, PSA 91.79, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(O)cc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: CYSDVHNALKAECX-NMUVOBAGSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1014.2
Compound (SMILES): CC(C)OP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: PEQTVDTVQHQBMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 355.35, ALogP 2.66, HBA 5, HBD 1, PSA 95.69, QED 0.8
Compound (SMILES): COC[C@@H](C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCCCOC4=O)c(C=O)nc32)ncc1C#N
InChIKey: NGZVJCWZMDWIRU-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 522.56, ALogP 3.29, HBA 9, HBD 1, PSA 146.98, QED 0.52
Compound (SMILES): O=c1oc(-c2ccccc2)nn1CCCCN1CCC2(CC1)OCc1ccccc12
InChIKey: VUWZMKINVVTFBN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 405.5, ALogP 3.81, HBA 6, HBD 0, PSA 60.5, QED 0.58
Compound (SMILES): O=C(O)CCc1nc(-c2cc(Cl)cc(Cl)c2)c(-c2ccccc2)o1
InChIKey: QVACAVHVLFVJTI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 362.21, ALogP 5.33, HBA 3, HBD 1, PSA 63.33, QED 0.67
Compound (SMILES): O=c1cc(-c2ccccc2Cl)sc2c1ccc1ccccc12
InChIKey: JQCFOQVVYGOZGF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 322.82, ALogP 5.74, HBA 2, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): C[C@](O)(Cn1ccc2ccccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: WNMGOMNSNKBEKJ-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 387.36, ALogP 3.92, HBA 4, HBD 2, PSA 78.05, QED 0.71
Compound (SMILES): CCc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccc(F)cc4)c3=O)noc1-2
InChIKey: LYFRXNTXIWXEIK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 460.51, ALogP 4.58, HBA 6, HBD 1, PSA 82.06, QED 0.48
Compound (SMILES): Oc1ccc(NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: VRWRCYPCPITWLV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.43, ALogP 5.01, HBA 4, HBD 3, PSA 70.32, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)C(=O)Nc1cccc2ccccc12
InChIKey: DZFXITFDAUAUML-KSTJSZMBSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 646.83, ALogP 5.54, HBA 6, HBD 5, PSA 145.86, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OCC)ncc3c(=O)n3ccnc23)c1
InChIKey: YAJLMPUJNKLBNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to partial length human EGFR L858R/T790M double mutant expressed in mammalian system by KINOMEscan assay
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 565.64, ALogP 3.45, HBA 11, HBD 2, PSA 121.92, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccncn1)Cc1ccccc1)OCc1ccccc1
InChIKey: FVPPPIVBVBOMGN-HERQGOSCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 506.61, ALogP 4.76, HBA 5, HBD 2, PSA 93.21, QED 0.31
Compound (SMILES): COC(=O)c1ccc(CS(=O)(=O)c2ccc3nc(N)sc3c2)cc1
InChIKey: OXCYJIKKVMXIOQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 362.43, ALogP 2.64, HBA 7, HBD 1, PSA 99.35, QED 0.72
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CCN3CCCC3=O)n([C@H]3CCCNC3)c2n1
InChIKey: ZBDOWEVFNJGWQW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 434.33, ALogP 2.34, HBA 5, HBD 2, PSA 93.25, QED 0.73
Compound (SMILES): Cc1ccc(-c2c(C)nn(-c3ccc(CN)cc3)c2C)cc1F
InChIKey: GTQGWXWIKWPACK-UHFFFAOYSA-N
Target: Acid-sensing ion channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q925H0
Assay: Inhibition of pH 5.5-stimulated mouse ASIC2a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.39, ALogP 4.06, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: LCMSWGVHKJDKHX-ZFWCQMGFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using Ac-QRSRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 3517.98
Compound (SMILES): NC(=O)c1ccn(-c2cccc(NC(=O)NCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: GSQCUNURQNCAGE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membranes assessed as inhibitory constant using [14C]-AEA as substrate incubated for 15 mins by scintillation counting method
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 432.53, ALogP 2.52, HBA 5, HBD 3, PSA 95.63, QED 0.53
Compound (SMILES): C[C@@H](NC(=O)c1cc2cc(Cl)ccc2n1C)c1ccc(C(=O)O)cc1
InChIKey: IRFKCTPXKQDFLD-LLVKDONJSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 250 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 2368 nM (pChEMBL 5.630000114440918)
Descriptors: MW 356.81, ALogP 4.02, HBA 3, HBD 2, PSA 71.33, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccn2)N2CCN(C3CCCCC3)CC2)cc(C(C)(C)C)c1O
InChIKey: NOKSXUFKNZCBOH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.71, ALogP 6.42, HBA 4, HBD 1, PSA 39.6, QED 0.57
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCC3CC3)c2)[nH]1
InChIKey: NKLWOXYCZYGEQF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 4.82, HBA 4, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1cccnc1
InChIKey: AFQHFFOZYNIEDF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 231.3, ALogP 2.39, HBA 3, HBD 0, PSA 45.56, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LWMHCZSKDCBUJI-PLAJYJEJSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.798 nM (pChEMBL 9.100000381469727)
Descriptors: MW 3730.23
Compound (SMILES): Cc1cc(Oc2nccn3ccnc23)ccc1-c1c(C)ncc2nccn12
InChIKey: OYCVPQJTTXMMCY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 356.39, ALogP 3.85, HBA 7, HBD 0, PSA 69.61, QED 0.49