lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: OZMVXMXDHRNIGU-YADAZJFLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 846.13, ALogP 1.18, HBA 9, HBD 6, PSA 232.45, QED 0.1
Compound (SMILES): COC(=O)COc1ccc(/C=C/c2ccc(Cl)cc2)cc1
InChIKey: KGINMEMYQNAMNY-NSCUHMNNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha level using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 7522 nM (pChEMBL 5.119999885559082)
Descriptors: MW 302.76, ALogP 4.06, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc([Si](C)(C)C)cc2)cc1)C(C)C
InChIKey: VFBCVEYOCNQRFL-KHVQSSSXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a infected in human HuH7 replicon cells expressing HCV genotype 1b chimeric replicon assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 910.2
Compound (SMILES): C[C@H](Oc1cccc(F)c1C#N)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: SVHZKSXQYWAFAL-ZDUSSCGKSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.39, ALogP 4.31, HBA 6, HBD 1, PSA 101.04, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2=CCN(C)C=C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: LBXYVUXGPFEVSI-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK1 by Z-Lyte assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 503.61, ALogP 3.42, HBA 8, HBD 2, PSA 102.93, QED 0.62
Compound (SMILES): Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CN1CCN(C)CC1
InChIKey: OGSBFBXJSCWWMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 2268 nM (pChEMBL 5.639999866485596)
Descriptors: MW 518.62, ALogP 4.65, HBA 8, HBD 1, PSA 75, QED 0.41
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccccc3)n2)n[nH]1
InChIKey: CPVWZVNGLWUDCJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to DNA-tagged human partial length AURKA expressed in mammalian expression system by qPCR method
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.51, ALogP 3.15, HBA 7, HBD 2, PSA 72.97, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(=O)N(S(=O)(=O)c3ccc(C)cc3)CC2=O)cc1
InChIKey: DAFVMWVFXRJGCI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 422.48, ALogP 1.05, HBA 6, HBD 0, PSA 108.9, QED 0.73
Compound (SMILES): N#CC1=C(N)N=C2SC(=S)NN2C1c1ccc(Br)cc1
InChIKey: GYXWFMAMKNVUDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.27, ALogP 2.39, HBA 6, HBD 2, PSA 77.44, QED 0.74
Compound (SMILES): COc1ccc2c(N3CCC(C#N)(c4ccccc4)CC3)c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc2c1
InChIKey: VHSHRGVSEXNTQT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 533.65, ALogP 3.02, HBA 7, HBD 0, PSA 106.84, QED 0.5
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCc3cc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)ccc3C2)C1
InChIKey: LZUAUGPQFDOXFT-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 945.59, ALogP 9.07, HBA 10, HBD 2, PSA 125.12, QED 0.11
Compound (SMILES): CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21
InChIKey: CEFJVGZHQAGLHS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta560 to 576 residues) deletion mutant autophosphorylation at Y703 in human GIST430 harboring KIT (delta560 to 576 residues) deletion mutation at exon 11
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.37, ALogP 5.67, HBA 5, HBD 3, PSA 88.05, QED 0.32
Compound (SMILES): O=c1c2ccc(Cn3ccnc3)cc2oc2cc(OC3CCCC3)ccc12
InChIKey: IPYOGQIIHKCBIM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPTLC analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 360.41, ALogP 4.51, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1
InChIKey: FLJOFQUXYAWOPE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.52, ALogP 3.89, HBA 9, HBD 2, PSA 116.08, QED 0.33
Compound (SMILES): COc1ccc(/C=N/C2=NN3C(=O)CSC3S2)cc1
InChIKey: UFDDQASCKDJJRO-AWNIVKPZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 293.37, ALogP 1.99, HBA 6, HBD 0, PSA 54.26, QED 0.78
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=NN1CCOCC1
InChIKey: YDKFHSUJADCXMR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 357.15, ALogP 1.28, HBA 4, HBD 1, PSA 53.93, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1=O
InChIKey: NWZUZBYLXNQLIF-QGZVFWFLSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human C-terminal 10-His tagged KLK5 preincubated for 10 mins followed by Boc-Val-Pro-Arg-MCA peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.05, ALogP 1.86, HBA 7, HBD 2, PSA 120.41, QED 0.49
Compound (SMILES): Cn1cnc(-c2cnc(N)c(O[C@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c2)c1
InChIKey: KOLTWFNXRNPPPE-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 497.42, ALogP 3.43, HBA 7, HBD 1, PSA 95.5, QED 0.52
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: FNIOZLJCIUGPPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 396.45, ALogP 2.96, HBA 6, HBD 1, PSA 82.91, QED 0.47
Compound (SMILES): COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)CNC2
InChIKey: BKSVZHDDIIUZBB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of full-length N-terminal GST-fused human PKC-alpha expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.44, ALogP 4.16, HBA 5, HBD 2, PSA 67.24, QED 0.49
Compound (SMILES): OC1CN(CCCCCc2ccccc2)CCc2ccccc21
InChIKey: AGIZAQISLCMBNX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 309.45, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(C(=O)Nc5ccccc5N)ccc34)n2)cn1
InChIKey: SWBSCQKYSQIXSV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using biotinylated lysine 9 acetylated histone H3 (1 to 21 residues) as substrate incubated for 5 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.52, ALogP 3.11, HBA 9, HBD 2, PSA 129.95, QED 0.34
Compound (SMILES): O=C(N1CCC(=C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1)n1cncn1
InChIKey: TYQVLGJXZHUWNZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL
Measurement: IC50 = 0.269 nM (pChEMBL 9.569999694824219)
Descriptors: MW 432.44, ALogP 3.3, HBA 8, HBD 0, PSA 87.94, QED 0.61
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1Cl)c1ccccc1OC1CCC1
InChIKey: KNJBXNHYOIJODP-NRFANRHFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.38, ALogP 5.55, HBA 3, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: GDICZDBXVAHLCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 398.46, ALogP 3.88, HBA 3, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): O=C1C(c2cccc3ccccc23)Oc2cc3c(cc2N1Cc1ccccc1)OCO3
InChIKey: HNIHYZBFBQHXAH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His-tagged GSK3beta using GS-2 peptide as substrate in presence of [33P]gamma-ATP after 15 mins by microbeta counting method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 409.44, ALogP 5.24, HBA 4, HBD 0, PSA 48, QED 0.46
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)NCCN3S(C)(=O)=O
InChIKey: IPKXOUYZNYYALY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 431.49, ALogP 3.03, HBA 5, HBD 2, PSA 91.65, QED 0.67
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CN[C@H]4CC[C@H](O)CC4)ccc31)C2
InChIKey: UNSFWPUQRXYWKE-ZFFIFNTCSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 600.75, ALogP 5.14, HBA 9, HBD 3, PSA 125.52, QED 0.24
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(N[C@H](C)c3ccccn3)c12
InChIKey: UJQGMCKJOYFQAO-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 414.47, ALogP 4.96, HBA 7, HBD 2, PSA 101.75, QED 0.42
Compound (SMILES): Cc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(C6CCCC6)CC5)cn4)ncn3)cc2n1C(C)C
InChIKey: LNUMMPBBRBTMNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 529.67, ALogP 5.12, HBA 9, HBD 1, PSA 87.89, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC4CCCC4)cc3C2)cc1
InChIKey: SXEMJKUSCXBGRI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 43620 nM (pChEMBL 4.360000133514404)
Descriptors: MW 417.53, ALogP 3.77, HBA 5, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(N(C)S(C)(=O)=O)C2)n1
InChIKey: YRYDWMNUGPRPIX-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 524.55, ALogP 1.07, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)/C=C/CN(C)C)cc2)n1
InChIKey: KSJZGAARSPDRCW-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 552.08, ALogP 4.48, HBA 9, HBD 2, PSA 95.09, QED 0.35
Compound (SMILES): Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: SSDFKDQMESPDGT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 in presence of NAD+ by fluorimetric method
Measurement: IC50 = 97400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 632.8, ALogP 6.58, HBA 6, HBD 2, PSA 98.82, QED 0.1
Compound (SMILES): CN1CCN(c2cc(Nc3cc(-c4cccc(F)c4)[nH]n3)nc(Sc3ccccc3)n2)CC1
InChIKey: NIYBCVRMZHPXIV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to DNA-tagged human partial length AURKA expressed in mammalian expression system by qPCR method
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.57, ALogP 4.65, HBA 7, HBD 2, PSA 72.97, QED 0.4
Compound (SMILES): Cc1cc(Cl)ccc1CN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: VBZUNXPGQXENER-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.87, ALogP 4.13, HBA 3, HBD 1, PSA 41.03, QED 0.77
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)N2CCC[C@@H]2C(N)=O)cc1
InChIKey: LAPKJYPFSPADNV-JBRSBNLGSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 514.63, ALogP 3.99, HBA 5, HBD 1, PSA 105.3, QED 0.59
Compound (SMILES): O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(OCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)nc1
InChIKey: KALNGVGZRIWAOP-KVWIHSIESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 762.71, ALogP 2.02, HBA 12, HBD 6, PSA 179.16, QED 0.14
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1Cl
InChIKey: OFPBAPQNOPKYNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 451.94, ALogP 4.4, HBA 5, HBD 1, PSA 95.05, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2ccccc2)n1
InChIKey: KYYKGSDLXXKQCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.53, ALogP 5.38, HBA 7, HBD 3, PSA 126.82, QED 0.29
Compound (SMILES): COc1cc2c(NC3CC4(CCN(C(C)C)CC4)C3)cc(-c3ccc(C)o3)nc2cc1OC1CC2(C1)CN(C)C2
InChIKey: GZZZBNXTINNFPK-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 544.74, ALogP 6.35, HBA 7, HBD 1, PSA 63, QED 0.37
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1O
InChIKey: RBPROIIKBTZEKD-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 100.5 nM (pChEMBL 7)
Descriptors: MW 447.54, ALogP 4.08, HBA 6, HBD 3, PSA 92.71, QED 0.36
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: VNUYSUSGHSAXEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 412.51, ALogP 2.96, HBA 4, HBD 2, PSA 98.49, QED 0.62
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCNc3c4c(nc5ccc(OC)cc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: ZSHSEWWPKNLRHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 590.72, ALogP 6.12, HBA 7, HBD 2, PSA 94.48, QED 0.18
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(Cl)cc3)c3ncn(C4CCCCC4)c3n2)CC1
InChIKey: KHPLNOKXJGFVAI-SAABIXHNSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human N-terminal GST-His6 tagged PDGFRalpha (Q551 to L1089 residues) expressed in Sf9 insect cells using poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440, ALogP 5.41, HBA 7, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): Cn1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
InChIKey: KPKZSVZTSHVFPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 497.53, ALogP 4.02, HBA 9, HBD 3, PSA 123.88, QED 0.32
Compound (SMILES): Oc1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)cc1
InChIKey: SLJQRKRRWNEMDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human membrane bound MAO-B expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 283.36, ALogP 3.68, HBA 2, HBD 4, PSA 60.08, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: OSNWMFBOJOHUOA-SAABIXHNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fraction using OMP substrate by fluorescence based assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 354.41, ALogP 3.9, HBA 3, HBD 3, PSA 87.66, QED 0.76
Compound (SMILES): CN1C(=O)/C(=C2\S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)c2ccccc21
InChIKey: AWIHYDJNJUXLBA-PFONDFGASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 414.47, ALogP 1.57, HBA 6, HBD 2, PSA 121.93, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(S(=O)(=O)N(C)C)CC2)n1
InChIKey: IULGWAQCLKWPNY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(c4ccccc4F)C3)c(N)c2c1C
InChIKey: AGDKDKDZTMAOMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 356.43, ALogP 3.27, HBA 5, HBD 1, PSA 72.11, QED 0.76
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(-c4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: CZQXXVREHYMCRZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 447.5, ALogP 3.46, HBA 7, HBD 3, PSA 122.13, QED 0.29
Compound (SMILES): CO[C@@]12C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCOc1ccc3ccc2cc3c1
InChIKey: VMXUBYJLPFGVSV-KLGSMFRYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 738.9, ALogP 3.88, HBA 9, HBD 3, PSA 169.44, QED 0.38
Compound (SMILES): O=C(CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1)Nc1ccncc1
InChIKey: YOFKGHWSZHDQNO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells by receptor transactivation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 609.54, ALogP 5.23, HBA 6, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): N#Cc1ccc(O[C@H](c2cnc(C3CC3)nc2)[C@@H](NC(=O)C(F)(F)F)C2CC2)c(Br)c1
InChIKey: AYUYFFUONBJEAY-ZWKOTPCHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of dexamethasone induced transactivation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 495.3, ALogP 4.57, HBA 5, HBD 1, PSA 87.9, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MSRUJRYKGIBVTG-GJOOVXBSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 902.03, ALogP 0.08, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): COc1cc2c(NCC3C4CCC3CN(C)C4)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: UOHZNWFNUIYUCY-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 518.7, ALogP 5.68, HBA 7, HBD 1, PSA 63, QED 0.35
Compound (SMILES): CCN1CCc2nc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)ccc2C1
InChIKey: JYIASQGROAISCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 462.55, ALogP 5.78, HBA 6, HBD 1, PSA 58.87, QED 0.41
Compound (SMILES): O/N=C/c1nc(CCCCNc2c3c(nc4ccc(Cl)cc24)CCCC3)ccc1O
InChIKey: AEGVBHAVNJPGMI-VULFUBBASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human recombinant AChE assessed as dissociation constant of inhibited enzyme-compound complex incubated for 1 to 10 mins by spectrophotometry based Ellman's assay
Measurement: Kd = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 424.93, ALogP 5.11, HBA 6, HBD 3, PSA 90.63, QED 0.21
Compound (SMILES): C=Cc1c(C(=O)NCc2ccccc2OCC(F)(F)F)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: SJYPETBHKFXKTJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 477.49, ALogP 6.05, HBA 4, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): N#CC1(Cc2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: CAGSBCWJZUNSRZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 525.63, ALogP 4.42, HBA 5, HBD 0, PSA 80.54, QED 0.49
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: LJKPCPFZGRKCSR-CHWSQXEVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 443.49, ALogP 1.72, HBA 10, HBD 2, PSA 115.02, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N2CCC[C@@H]2C(=O)O)CC1
InChIKey: DORRCVAXQFZOLU-TYBLODHISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues) after 90 mins by mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 497.6, ALogP 5.51, HBA 7, HBD 2, PSA 106.5, QED 0.36
Compound (SMILES): O=C([C@@H]1CSCN1Cc1cc(Cl)c(CO)cc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: KGNNVYXCRJJIPG-QFIPXVFZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 478.45, ALogP 4.38, HBA 5, HBD 1, PSA 47.02, QED 0.69
Compound (SMILES): COc1c(F)cc(Cn2ccc(NC(=O)Cc3ccc(N(C)C)cc3)n2)cc1F
InChIKey: QVLLKIOUTFTWMC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 400.43, ALogP 3.47, HBA 5, HBD 1, PSA 59.39, QED 0.66
Compound (SMILES): Cc1onc(CNC(=O)c2c3c(c(Cl)n2C)CC(C)(C)CC3)c1Cn1cccn1
InChIKey: GSMBBFLAEIUAQY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.93, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.69
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1C[C@@H]2CC[C@@H](C2)C1)N1CCN(C(=O)C2CC2)CC1
InChIKey: FXZAPJHAPIHXCY-CALCHBBNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.53, ALogP 3.3, HBA 4, HBD 0, PSA 56.75, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1Cl)N1CCC(c2ccccn2)C1
InChIKey: MUHWGUJZZRQHPQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 300.79, ALogP 3.29, HBA 2, HBD 0, PSA 33.2, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)S2)cc1
InChIKey: CZSBJNYZZFMGGZ-YPKPFQOOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 445.44, ALogP 1.46, HBA 8, HBD 3, PSA 173.86, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIKey: DITADRLTSRJSDB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 in human primary T-cells assessed as TGFbeta-stimulated PSMAD phosphorylation preincubated for 1 hr followed by TGFbeta addition measured after 90 mins by Alpha screen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 413.36, ALogP 3.91, HBA 7, HBD 2, PSA 97.1, QED 0.53
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3F)CC2)C1
InChIKey: OBSIBNUUUPFPFL-BHVANESWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 665.77, ALogP 6.03, HBA 7, HBD 2, PSA 107.11, QED 0.21
Compound (SMILES): COC(=O)c1ccccc1OCc1oc(-c2ccccc2OC)nc1C
InChIKey: PJVJIKFRSSTPHA-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at CMV-fused VDR (unknown origin) expressed in HEK293T cells assessed as reduction in 24-hydroxylase promoter mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 353.37, ALogP 4.02, HBA 6, HBD 0, PSA 70.79, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5ccc(N(C)C)cc5)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1
InChIKey: XKJYWMBFWYWBFG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using AMC-p53 (317 to 320 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 660.82, ALogP 6.19, HBA 10, HBD 1, PSA 106.16, QED 0.13
Compound (SMILES): CCCCN1CC2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2C(N2CCCC2)C1
InChIKey: DPWVWCNYLHIEJF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.44, ALogP 3.71, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): CCC1CN(Cc2cccc(C)c2)c2ccccc2N1C(C)=O
InChIKey: DALROWJVIGRFRW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.43, ALogP 4.15, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): C#CCN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(F)c1
InChIKey: CXVKTQZYCHOJIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 4437 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.4, ALogP 3.84, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@@H](CO)CN3S(C)(=O)=O
InChIKey: LEGFVEQZPWXYTI-SWLSCSKDSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.5, ALogP 2.82, HBA 6, HBD 2, PSA 109.08, QED 0.62
Compound (SMILES): CC(C)c1ccc(CC(=O)Nc2nc(Cc3ccc(F)c(F)c3)cs2)cc1
InChIKey: BDLLJIUSXUTTMJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 386.47, ALogP 5.32, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)C=C(CF)OC(N)=N1
InChIKey: RIZAKNLPEQHQEV-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 hrs by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 407.35, ALogP 2.59, HBA 7, HBD 2, PSA 111.72, QED 0.76
Compound (SMILES): c1ccc(-c2ccc(CN3CCc4ccccc4CC3)cc2)cc1
InChIKey: BNAOFVKRGMFVPL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.44, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1
InChIKey: AKDDPMDJFJJCDW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr in presence of 0% Tween20 surfactant by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 295.3, ALogP 1.62, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): COc1cc(OC)cc(C2c3c(nc4c(c3N)CCCC4)-n3c(=O)c4ccccc4c(=O)n32)c1
InChIKey: IVSXLKSALNOPES-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.5, ALogP 2.98, HBA 8, HBD 1, PSA 101.37, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1F)N1CCC(c2ccc3c(c2)OCO3)C1
InChIKey: FRTHQVBBVQGYMV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 327.36, ALogP 3.11, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): C/C=C/C/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O)CC(=O)O1
InChIKey: DVYYXLNVAXSASA-BEVCVMOBSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16615
Assay: Inhibition of SERCA2a (unknown origin)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 428.61, ALogP 6.01, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): O=C(Nc1nc(C2CC2)cs1)c1cc(C(F)(F)c2cncnc2)cc2cccnc12
InChIKey: IXWLOLGTJWPDEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 423.45, ALogP 4.75, HBA 6, HBD 1, PSA 80.66, QED 0.5
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(O)c(CCN(C)C)c1
InChIKey: WYAXXBALGWXICA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 2.51, HBA 4, HBD 1, PSA 41.29, QED 0.93
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N)n1
InChIKey: FKONWDUEJYSGTF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 440.94, ALogP 4.01, HBA 8, HBD 2, PSA 88.77, QED 0.56
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3cccc(Cl)c32)n1
InChIKey: UKZWLXOCYQTULH-JHOBJCJYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 609.01, ALogP 4.42, HBA 6, HBD 1, PSA 119.29, QED 0.44
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5ccc(CN6CCC(N(C)C)C6)c(C(F)(F)F)c5)ccc3C)C4)cn2)CC1
InChIKey: IFRQDJZBFXKVOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 785.88, ALogP 5.58, HBA 10, HBD 2, PSA 133.38, QED 0.22
Compound (SMILES): O=c1c2cnn(C3COC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: ZWVGXDSXGJSYMX-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 408.46, ALogP 3.58, HBA 7, HBD 0, PSA 61.94, QED 0.37
Compound (SMILES): O=c1ccc2cccc(Br)c2[nH]1
InChIKey: HGJBIJWBYATVQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 224.06, ALogP 2.29, HBA 1, HBD 1, PSA 32.86, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: CESMOMPXHHFYKN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 353.43, ALogP 4.47, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): COc1ccc(-c2c3c4cc(OCCCN5CCOCC5)c(OCCCN5CCOCC5)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: CWSLUOBRERKGJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR (696 to C-terminal residues) (unknown origin) preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 739.82, ALogP 5.65, HBA 13, HBD 2, PSA 136.94, QED 0.11
Compound (SMILES): COc1cc2c(NC3CCCC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: HPYMXQNKDXRLNZ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 449.6, ALogP 6.03, HBA 6, HBD 1, PSA 59.76, QED 0.4
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@@H]1CNC(=O)CO1
InChIKey: JTUOGOXWKQAKOR-NRFANRHFSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to human C-terminal Avi-tagged menin expressed in Escherichia coli BL21 (DE3) cells by bio-layer interferometry
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 597.67, ALogP 4.52, HBA 9, HBD 2, PSA 108.1, QED 0.32
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(/C=C/C(=O)NO)cc4)n3)cc2nn1C
InChIKey: UEXVHDJCCOHWFE-IZZDOVSWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 429.48, ALogP 3.7, HBA 8, HBD 3, PSA 108.2, QED 0.24
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: NANDDLAEPXKMHJ-GXDHUFHOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 388.47, ALogP 4.38, HBA 4, HBD 3, PSA 72.8, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4ccc([N+](=O)[O-])cc4)cc3)ccc12.[Br-]
InChIKey: XVMDYZJNSFEERP-UHFFFAOYSA-M
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate after 15 mins by Amplex Red dye-based fluorometric method
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 403.41, ALogP 3.92, HBA 5, HBD 0, PSA 86.46, QED 0.21
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)NC3CC4CCC3(C)C4(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: XVNQDGHURDLOQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP,55-940 from recombinant human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 475.66, ALogP 5.92, HBA 4, HBD 1, PSA 71.95, QED 0.5
Compound (SMILES): Fc1ccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1F
InChIKey: SSJLHMNCHRAXAI-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 498.44, ALogP 3.7, HBA 8, HBD 2, PSA 96.78, QED 0.36