lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MVLMTUMRDASYMS-HJNRTMIDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 910.13, ALogP 5.19, HBA 9, HBD 6, PSA 182.45, QED 0.06
Compound (SMILES): CCCCCNc1ccc(C(=O)c2c(-c3ccc(OC)cc3)oc3ccccc23)cc1
InChIKey: PTDSWDUOQMHWJA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's spectrophotometric method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 413.52, ALogP 6.94, HBA 4, HBD 1, PSA 51.47, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NC(CCCCNC(=N)N)C(=O)N2
InChIKey: BMNOGZVJJVUIJW-MDADATPPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1631.95
Compound (SMILES): CC1Cc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CN1C(=O)C1CC1.O=C(O)C(F)(F)F
InChIKey: LJPFELXNQDCDEY-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 507.53, ALogP 4.16, HBA 6, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(Cc1c[nH]c2cc(F)ccc12)NC(=O)CCc1ccccc1
InChIKey: GVYHUNQCKCBPHX-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to human RANKL by surface plasmon resonance analysis
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 457.55, ALogP 5.22, HBA 2, HBD 3, PSA 73.99, QED 0.34
Compound (SMILES): CCOc1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-]
InChIKey: XUSDPLZITNXIBP-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.24, ALogP -0.19, HBA 3, HBD 0, PSA 61.37, QED 0.51
Compound (SMILES): CC(=O)c1sc2nc3ccc(C)cc3cc2c1N
InChIKey: GGTRQNMBFZUYBW-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13336
Assay: Inhibition of urea transporter B in human erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 256.33, ALogP 3.54, HBA 4, HBD 1, PSA 55.98, QED 0.68
Compound (SMILES): COC(=O)c1cccc(Cn2ccc3ccc(-c4ccc5cnn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIKey: YJJPDBMRXDLECM-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 515.57, ALogP 6.24, HBA 6, HBD 1, PSA 86.35, QED 0.25
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccccc1
InChIKey: UWEOYUWEWDOHAI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 3.68, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCc2ccc3ccccc3c2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: IBZKLYXDQGOSHZ-CIPJCTFPSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells using nicotinamide as substrate preincubated for 10 mins in presence of AdoMet followed by substrate addition by fluorescence based SAHH-coupled assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 535.61, ALogP 0.92, HBA 11, HBD 5, PSA 185.87, QED 0.18
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: CFSRHILWSFVVFP-AWPBVRHZSA-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 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 2868.48
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)ccc2F)c1
InChIKey: VBPDKSIVULKHBL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.57, ALogP 6.4, HBA 7, HBD 3, PSA 118.65, QED 0.23
Compound (SMILES): FC(F)(F)c1ccnc(N2CCC(NC(=S)Nc3cccnc3)CC2)c1Cl
InChIKey: KDFLBIXMRJQZIL-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.87, ALogP 4.1, HBA 4, HBD 2, PSA 53.08, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)O
InChIKey: VQBTUIJFUPRJOH-LXOXETEGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHOK1 cells harboring beta-galactosidase enzyme fused beta-arrestin assessed as increase in beta-arrestin2 recruitment after 90 mins by chemiluminescent assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 857.11, ALogP 1.79, HBA 11, HBD 10, PSA 270.86, QED 0.05
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4cncc(C(F)(F)F)c4)CC3)n[nH]c2N1
InChIKey: PQNXXSRGPMJKSJ-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.36, ALogP 3.3, HBA 5, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): Cc1cccc(Cn2nc(Br)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)n1
InChIKey: IUEBJQDNHWSIHW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FMS (538 to end residues) expressed in baculovirus infected Sf21 insect cells using IGF-R1tide as substrate in presence of [gamma-33P]-ATP or [gamma-32P]-ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 494.38, ALogP 4.39, HBA 8, HBD 2, PSA 111.61, QED 0.38
Compound (SMILES): O=C(NO)C(c1ccc(-c2ncc(F)cn2)cc1)c1ccccc1F
InChIKey: CQFFHVHAWUZJLV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.32, ALogP 3.06, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): CCC(CO)Sc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: QGPCQVPMZJZNRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 448.6, ALogP 5.01, HBA 7, HBD 3, PSA 99.61, QED 0.24
Compound (SMILES): COc1ccccc1CNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: SCHKQNOMUHQIJH-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 312.37, ALogP 2.5, HBA 4, HBD 3, PSA 70.59, QED 0.42
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HQIOBFXWGDVCCX-HLNRPAHQSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1652.9
Compound (SMILES): O=c1oc(-c2ccccc2)nn1CCCCN1CCc2ccc([N+](=O)[O-])cc2C1
InChIKey: AWTXNAHLTNCUNG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation counting method
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 394.43, ALogP 3.25, HBA 7, HBD 0, PSA 94.41, QED 0.35
Compound (SMILES): O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccnc(O)c1)c2=O
InChIKey: ISHJALXUOBPEJM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF4E-derived peptide as substrate in presence of ATP at km concentration by ADP-Glo assay
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 360.8, ALogP 2.71, HBA 6, HBD 3, PSA 96.25, QED 0.76
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)C(F)(F)F)=C1O
InChIKey: GYCDWYUIZVRBIM-MVIFTORASA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 2 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q5TKS0
Assay: Binding affinity to Staphylococcus aureus FabF C165Q mutant expressed in Escherichia coli BL21 (DE3) PlysS cells by intrinsic tryptophan fluorescence quenching-based fluorimetric method
Measurement: Kd = 56200 nM (pChEMBL 4.25)
Descriptors: MW 292.28, ALogP 3.09, HBA 4, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3cccnc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: SWLKFZCOJAYAMJ-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.6, ALogP 5.61, HBA 6, HBD 1, PSA 63.05, QED 0.41
Compound (SMILES): Cc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OCCc2ccc(F)cc2)c(C)c1
InChIKey: IAKKKHLNXVXOQK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 543.98, ALogP 7.71, HBA 4, HBD 2, PSA 75.63, QED 0.21
Compound (SMILES): O=C(CN1C(=O)CC2(CCCCC2)CC1=O)N1CCC(N2N=C(c3ccc(F)c(F)c3)[C@H]3CCCC[C@H]3C2=O)CC1
InChIKey: ZCQNAIITIZFOJY-XZOQPEGZSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki > 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 568.67, ALogP 4.41, HBA 5, HBD 0, PSA 90.36, QED 0.5
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCc1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIKey: UNRVPKQFXMBCQJ-BUHFOSPRSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 234.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 421.52, ALogP 3.64, HBA 4, HBD 2, PSA 88.16, QED 0.41
Compound (SMILES): CC(Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12)c1ccccc1
InChIKey: MERAJHAIEGWCIZ-MFHXWPCPSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 482.54, ALogP 0.1, HBA 12, HBD 4, PSA 188.7, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(NC(C)=O)cc3)cc1)CC2
InChIKey: GVKQDEGTYSWUPM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation after 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.52, ALogP 4.89, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): CC1=NC2c3c(oc(C(=O)NCC4CCCO4)c3C)CCC2S1
InChIKey: QLNWMLCLYDPPTK-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 334.44, ALogP 3.02, HBA 5, HBD 1, PSA 63.83, QED 0.92
Compound (SMILES): C=C1CC[C@@H]2[C@H]([C@@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@H](c4ccccc4)[C@@]3(C)CC[C@@H]1O)C2(C)C
InChIKey: ZZCWNNWQDBPQGP-NWDMXJBNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by ELISA
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 490.6, ALogP 5.39, HBA 6, HBD 3, PSA 104.06, QED 0.39
Compound (SMILES): CCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: DKAGYOSZIJCFLT-GDNBJRDFSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.5, ALogP 5.14, HBA 6, HBD 1, PSA 79.2, QED 0.6
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCCNCCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIKey: QYVWFRAIGIMPDU-ILRYNQFESA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by dixon plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 566.08, ALogP 1.14, HBA 9, HBD 5, PSA 148.43, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)C1(F)F)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: XUVHRPKDZMVYIO-VWMISJHFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-D-Tyr6-His5-GnRH from recombinant human GnRH receptor expressed in HEK293 cell membrane measured after 16 to 19 hrs by gamma counting method
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1542.63
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCC[C@@H]3CCCC[C@H]32)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CCBDODXUUBASPL-LKQUBHGJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of human full length N-terminal His-tagged/C-terminal FLAG tagged FKBP51 expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 621.77, ALogP 6.37, HBA 7, HBD 1, PSA 111.6, QED 0.27
Compound (SMILES): Clc1ccc(CO/N=C/c2c(-c3ccc(C4CCCCC4)cc3)nc3sccn23)cc1Cl
InChIKey: IZRNFAMFSJQYSI-RWPZCVJISA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.45, ALogP 7.97, HBA 5, HBD 0, PSA 38.89, QED 0.21
Compound (SMILES): CN(CC1CCCCC1)[C@H]1CC[C@]2(CC1)OC=Cc1ccccc12
InChIKey: DFGZNCBJYISTLB-GRGXKFILSA-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 cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O=C1CN(c2cn[nH]c(=O)c2Cl)CCN1CC1CCOCC1
InChIKey: NGXBZNIMSOCPQW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.78, ALogP 0.5, HBA 5, HBD 1, PSA 78.53, QED 0.87
Compound (SMILES): Cn1cc(-c2ccccc2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: YTBSWKZXZGXSBM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 328.39, ALogP 2.53, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(N2C3=NCCCCN3C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: DMUSMALBTMLQPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type partial length human EGFR expressed in bacterial system by KINOMEscan assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 581.68, ALogP 3.85, HBA 10, HBD 2, PSA 118.53, QED 0.4
Compound (SMILES): CC(C)(C)Nc1nc(-c2ccncc2)nc2cncc(NCCOCCO)c12
InChIKey: MJYREJZSONKTGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 382.47, ALogP 2.72, HBA 8, HBD 3, PSA 105.08, QED 0.51
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: JSWKSMHGVJDZBY-JGWBTNRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1694.93
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(c3ccn(-c4cnccn4)n3)C2)C1
InChIKey: NCQUDMJRPXRBPA-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 338.38, ALogP 0.33, HBA 7, HBD 1, PSA 102.97, QED 0.81
Compound (SMILES): CC1=C(C(=O)OC(C)C(F)(F)F)C(c2ccco2)n2c(nc3ccccc32)N1
InChIKey: WEBDASJNSDOZKP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 391.35, ALogP 4.41, HBA 6, HBD 1, PSA 69.29, QED 0.67
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)C[C@@H]1C[C@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: FQLSPUQWENSFHP-LMIIKYDLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 483.48, ALogP 7.17, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): Cc1ccc(-c2nnc(-c3cccc(S(N)(=O)=O)c3)o2)cc1
InChIKey: SFMYKNRIEVNGGV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells microsomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 315.35, ALogP 2.36, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)CC1
InChIKey: XBVDPJBREJZMOQ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 563.7, ALogP 7.66, HBA 5, HBD 1, PSA 76.7, QED 0.23
Compound (SMILES): O=C1NC(=O)C(n2nnc3ccccc32)=C1c1cn(CCCn2ccnc2)c2ccccc12
InChIKey: KNPMZVYOAUCXCM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 437.46, ALogP 2.7, HBA 8, HBD 1, PSA 99.63, QED 0.41
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCCSCP(=O)([O-])[O-].[Na+].[Na+]
InChIKey: LPAKIPRWGOALGW-UHFFFAOYSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by Hanes-plot based method
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 304.27, ALogP 0.38, HBA 6, HBD 3, PSA 121.1, QED 0.52
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc2cccnc12
InChIKey: SCPILLPVLXZOII-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 250.32, ALogP 2.38, HBA 3, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)C1
InChIKey: GLPYJCCEPJPDOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62689
Assay: Inhibition of JAK2 in Lewis rat T cells assessed as reduction in ConA/CD3/CD28-induced cell proliferation measured after 72 hrs by alamar blue staining based fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 410.48, ALogP 1.39, HBA 9, HBD 2, PSA 127.98, QED 0.62
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc([N+](=O)[O-])cc4Cl)oc23)[C@@H]1CO
InChIKey: BCOHIKUSMCJMSX-OCCSQVGLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in baculovirus expression system after 30 mins in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 446.84, ALogP 3.21, HBA 8, HBD 3, PSA 137.28, QED 0.41
Compound (SMILES): Cn1nc(C(=O)N[C@H]2CC[C@H](C)CC2)c2ccccc2c1=O
InChIKey: MSPGMYBZWHAEQM-HAQNSBGRSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 299.37, ALogP 2.24, HBA 4, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): CC(=O)Nc1cccc(Nc2cncc(-c3ccc(NS(C)(=O)=O)cc3)c2)c1
InChIKey: FQEMDMVJLDHKBF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of GST-tagged recombinant PI5P4Kbeta (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.47, ALogP 3.82, HBA 5, HBD 3, PSA 100.19, QED 0.59
Compound (SMILES): COc1ccc(C2(C(=O)NCCCn3cncc3C)CCCC2)cc1OC
InChIKey: LVHZSWHCVCDPSN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 371.48, ALogP 3.23, HBA 5, HBD 1, PSA 65.38, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=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](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)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: JRCDUYAOPBTIOT-MDVIZPJNSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat 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 4418.05
Compound (SMILES): Cl.Fc1ccc(OCc2cc(OC[C@@H]3CCCN3)no2)cc1
InChIKey: VFMCGEUDJGIHOW-YDALLXLXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 292.31, ALogP 2.52, HBA 5, HBD 1, PSA 56.52, QED 0.89
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc(Cl)cc1Cl
InChIKey: GBOWJFBQELFKKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 1413.2 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): COc1cc(OCc2ccc(Cl)cc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: IWZAYMBTKOQUMH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.9, ALogP 5.45, HBA 8, HBD 0, PSA 71.02, QED 0.35
Compound (SMILES): COc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)c(C)c1
InChIKey: DEGRSYGPQYKWTD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.47, ALogP 4.94, HBA 6, HBD 1, PSA 47.04, QED 0.74
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1
InChIKey: VTDYFVMLMVFWBC-XWSFNMDWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 726.88, ALogP 3.95, HBA 8, HBD 5, PSA 187.82, QED 0.1
Compound (SMILES): CC(C)(C#N)c1ccccc1NC(=O)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: HPBRXEGNHJSTAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 μL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, 1 μL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 μL of a 50 mM EDTA solution. Aliquots (5 μL) of the kinase reaction are transferred to a low volume white 384 well plate (Corning 3674), and 5 μL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.59, ALogP 5.79, HBA 5, HBD 3, PSA 109.73, QED 0.34
Compound (SMILES): O=c1[nH]c2ccc(NS(=O)(=O)c3ccc4c(c3)CCO4)cc2c2ccccc12
InChIKey: ARABXECKEIOYJC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 13120 nM (pChEMBL 4.880000114440918)
Descriptors: MW 392.44, ALogP 3.42, HBA 4, HBD 2, PSA 88.26, QED 0.52
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)c(O)c5)CC4)cc3)[nH]c2c1=O
InChIKey: UTWFCUGLRJTBAV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.421 nM (pChEMBL 9.380000114440918)
Descriptors: MW 545.02, ALogP 2.36, HBA 8, HBD 3, PSA 144.39, QED 0.34
Compound (SMILES): Cn1c(Oc2ccc(-c3ccc(C#N)cc3)cc2)cc(=O)n(O)c1=O
InChIKey: VHLRLNURMITXFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.32, ALogP 2.12, HBA 7, HBD 1, PSA 97.25, QED 0.74
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(NC(=O)c4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: JXUFXUXGPMPFCY-DGWCAWEPSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherichia coli pre-incubated for 15 mins before 4MU-NANA substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 537.53, ALogP 0.15, HBA 10, HBD 6, PSA 196.13, QED 0.22
Compound (SMILES): CN(Cc1cc(-c2ccccc2)on1)C(=O)C=C1CCN(C#N)C1
InChIKey: BIQWNFIYLGZZIW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 322.37, ALogP 2.41, HBA 5, HBD 0, PSA 73.37, QED 0.64
Compound (SMILES): COc1ccc(-c2cn3cc(-c4ccc(OC)c(OC)c4)ccc3n2)cc1
InChIKey: XZCIASUJUIGTFI-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins followed by substrate addition by spectrometric assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 360.41, ALogP 4.69, HBA 5, HBD 0, PSA 44.99, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: QGZBKYBWQCGNTH-ACLHXQJVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1678.97
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2cc3c(cn2)nnn3-c2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1
InChIKey: RGZFRJRRTRMCMU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells in 2 % DMSO using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 467.88, ALogP 3.42, HBA 8, HBD 2, PSA 133.86, QED 0.41
Compound (SMILES): NC(=O)c1ccc(-c2ccnc(N)c2)cc1
InChIKey: IWUZKZLLGSTRCZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 213.24, ALogP 1.43, HBA 3, HBD 2, PSA 82, QED 0.79
Compound (SMILES): CCc1sc2ncnc(N[C@H](Cc3ccccc3OCCN3CCN(C)CC3)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIKey: BNEPHKHHSLGKJV-XMMPIXPASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells by Isothermal Titration Calorimetry
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 594.18, ALogP 5.62, HBA 8, HBD 2, PSA 90.82, QED 0.23
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: LAGUDYUGRSQDKS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 410.73, ALogP 5.13, HBA 3, HBD 1, PSA 41.03, QED 0.65
Compound (SMILES): CCc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1F
InChIKey: UOKLCYOQJHJQQX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.42, ALogP 3.16, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC1=C(c2cccc(O)c2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: KJAAPZIFCQQQKX-MUUNZHRXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Breast Cancer Cell Viability Assay: MCF-7 cells were adjusted to a concentration of 40,000 cells per mL in RPMI containing 10% FBS and 20 mM HEPES. 16 microliters of the cell suspension (640 cells) was added to each well of a 384 well plate, and the cells were incubated overnight to allow the cells to adhere. The following day a 10 point, serial 1:5 dilution of each compound was added to the cells in 16 μL at a final concentration ranging from 10-0.000005 μM. After 5 days' compound exposure, 16 μL of CellTiter-GLo (Promega, Madison Wis.) was added to the cells, and the relative luminescence units (RLUs) of each well were determined. CellTiter-Glo added to 32 μL of medium without cells was used to obtain a background value. The Percent viability of each sample was determined as follows: (RLU sample−RLU background/RLU untreated cells−RLU background)×100=% viability. % Viability relative to Fulvestrant is calculated as follows: 100−{100*[(100−% viability of Example)/(100−% viability of Fulvestrant)]}.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 461.53, ALogP 5.44, HBA 5, HBD 2, PSA 62.16, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C(=O)N3CCNCC3)o2)cc1
InChIKey: GPYPYCBSNFFZGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins by phenol red staining-based stopped flow CO2 hydrase assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.37, ALogP 0.03, HBA 6, HBD 2, PSA 118.53, QED 0.82
Compound (SMILES): CN1C/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O
InChIKey: VANZETYGPYBBAA-OPWIFKSFSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 581.11, ALogP 3.89, HBA 6, HBD 3, PSA 110.54, QED 0.44
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(-c4cncnc4)cc3)nn2)cc1
InChIKey: JYLMIXWMBBGQSD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 25.74 nM (pChEMBL 7.590000152587891)
Descriptors: MW 327.39, ALogP 3.76, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): COc1cccc(-c2nc(N)nc3c2CCCC3C)c1
InChIKey: GXCHTBPCLXWHRK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 269.35, ALogP 3.17, HBA 4, HBD 1, PSA 61.03, QED 0.91
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)c1
InChIKey: SBNQOEUPVOQHNU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.83, ALogP 6.63, HBA 4, HBD 2, PSA 92.43, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3c(-c4nc(NC(=O)C5CC5)ncc4C)c[nH]c23)c(C)n1
InChIKey: JOMKOBKADOLODH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-labeled GEEPLYWSFPAKKK-NH2 peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.51, ALogP 4.55, HBA 5, HBD 3, PSA 112.66, QED 0.42