lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1
InChIKey: ALRPJVIDEJKLDX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 651.8, ALogP 5.06, HBA 11, HBD 3, PSA 148.84, QED 0.15
Compound (SMILES): Cc1nc(N2CCCC(F)(F)CC2)c(C(=O)Nc2ccnc(S(N)(=O)=O)c2)cc1Cl
InChIKey: XJMTUUUTYIYZMJ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 459.91, ALogP 2.96, HBA 6, HBD 2, PSA 118.28, QED 0.73
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@H](c3ccccc3)C2)n1
InChIKey: GFHJYPQZBBHOCC-PMACEKPBSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.55, ALogP 2.57, HBA 6, HBD 2, PSA 81.59, QED 0.75
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12
InChIKey: XXGYKUVWHMEKFY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.53, ALogP 4.39, HBA 7, HBD 0, PSA 64.38, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2ccc(N3CCCCC3)cc21
InChIKey: YMDXHRREAHNPMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 340.45, ALogP 3.87, HBA 4, HBD 0, PSA 42.31, QED 0.73
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3cncc(C(F)(F)F)c3)nc2c1
InChIKey: VPHLZQJGDODHIE-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 370.27, ALogP 4.48, HBA 5, HBD 0, PSA 65.22, QED 0.63
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1
InChIKey: NWTYEXPPVFBYDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 366.85, ALogP 5.01, HBA 3, HBD 2, PSA 76.21, QED 0.68
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: IREMLEOPZOVZAE-KIRNNDRUSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 902.84, ALogP -7.05, HBA 14, HBD 13, PSA 428.33, QED 0.09
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)cn3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: HVVHIBHBDCYLDI-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 532.63, ALogP 3.21, HBA 11, HBD 1, PSA 145.51, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: ACOLSUZRXNFSQW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 274.25, ALogP 2.2, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)c1cncs1
InChIKey: CPKUGJMEEMFIAF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using L-tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 1772 nM (pChEMBL 5.75)
Descriptors: MW 344.17, ALogP 3.13, HBA 5, HBD 2, PSA 74.58, QED 0.29
Compound (SMILES): O=C([N-]S(=O)(=O)c1ccccc1)Nc1c2c(cc3c1CCC3)CCC2.[Na+]
InChIKey: XNXHSIIEWCBYBE-UHFFFAOYSA-M
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 356.45, ALogP 3.17, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COc1c(C)c2c(c(O)c1CCCC(=O)Nc1ccc(Cl)cc1)C(=O)OC2
InChIKey: LFJUBVFDMDSVNT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 389.84, ALogP 3.99, HBA 5, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@@H]5CCCNC5)c(C)n4)n3)cc12
InChIKey: CGMCYALTKDQISD-MRXNPFEDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 460.55, ALogP 2.12, HBA 10, HBD 4, PSA 126.61, QED 0.34
Compound (SMILES): Cc1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: LBOHZVFKDXCHAX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 646.79, ALogP 6.18, HBA 8, HBD 2, PSA 128.17, QED 0.18
Compound (SMILES): N=C(N)NCCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZEDVVTNZWFMRKR-IRXDYDNUSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta1 integrin (unknown origin) expressed in CHO cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 511.61, ALogP -0.64, HBA 6, HBD 7, PSA 206.81, QED 0.1
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: UYXVOXQMQIUENM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.55, ALogP 4.63, HBA 6, HBD 2, PSA 92.37, QED 0.44
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc(-c2ccc(CN3CCOCC3)cc2)c[nH]1)c1cccc(Cl)c1
InChIKey: OMUPVSAQBBZOJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 462.94, ALogP 4.2, HBA 5, HBD 3, PSA 98.93, QED 0.4
Compound (SMILES): CC(=O)NC(C)c1ccc(OCc2ccc(Oc3cccc(OCC4CC4)c3)cc2)cc1
InChIKey: SLMYCJOJXKYEKF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC2 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.53, ALogP 6.04, HBA 4, HBD 1, PSA 56.79, QED 0.42
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc(C(C)C)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: KXYZXPAKZCKVCR-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 454.55, ALogP 5.79, HBA 4, HBD 0, PSA 40.8, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccccc1O)N1CCN(c2ccccn2)CC1
InChIKey: ARPWBQZXQIRDJX-CPNJWEJPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 1.65, HBA 5, HBD 2, PSA 81.06, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)N1CCC[C@H](c2ccnc3ncnn23)C1
InChIKey: BSZQESOEXLPIBQ-ZDUSSCGKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 5129 nM (pChEMBL 5.289999961853027)
Descriptors: MW 337.38, ALogP 2.15, HBA 6, HBD 0, PSA 72.62, QED 0.73
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCOCC2)n1
InChIKey: BSJSHEXWIGDLOO-SNVBAGLBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 408.41, ALogP 0.91, HBA 10, HBD 1, PSA 115.41, QED 0.78
Compound (SMILES): O=c1ccc(-c2ccc3cc[nH]c3c2)cn1Cc1ccccc1
InChIKey: ONOUVVHHDHTWFF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 300.36, ALogP 4.04, HBA 2, HBD 1, PSA 37.79, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)F)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: IDFGVAKRSVUJAR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 604.61, ALogP 4.78, HBA 7, HBD 2, PSA 128.17, QED 0.22
Compound (SMILES): COc1cc2cc([N+](=O)[O-])c(=O)oc2c([N+](=O)[O-])c1OC
InChIKey: FDTZMVDQVRHEBO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 12210 nM (pChEMBL 4.909999847412109)
Descriptors: MW 296.19, ALogP 1.63, HBA 8, HBD 0, PSA 134.95, QED 0.47
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1c[nH]c(-c2ccc(Cl)cc2)c1
InChIKey: CHSCEDQTDOQXSS-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 3623 nM (pChEMBL 5.440000057220459)
Descriptors: MW 392.79, ALogP 2.82, HBA 3, HBD 2, PSA 88.99, QED 0.84
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: NFVMOVDFHPHEHQ-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.48, ALogP 2.63, HBA 7, HBD 1, PSA 120.23, QED 0.58
Compound (SMILES): O/N=C/c1cc(Cl)cc(CN2CCN(c3ccncc3)CC2)c1O
InChIKey: HSRDSKPYSLWCCY-RGVLZGJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of sarin-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 346.82, ALogP 2.57, HBA 6, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5cccnc5[nH]4)c3c2)c1)c1ccccc1
InChIKey: AFBARBOQEJYQMP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.46, ALogP 4.82, HBA 5, HBD 3, PSA 112.24, QED 0.37
Compound (SMILES): COC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: BXIILUZVZWPGIM-HSZRJFAPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 654.63, ALogP 6.35, HBA 5, HBD 0, PSA 83.99, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#CC4CC45CC5)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1F
InChIKey: IWLRASIOXMYZEJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 616.74, ALogP 5.57, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): O=C(CCN1CCCc2ccccc21)N1CCCC(CO)C1
InChIKey: ZRVVOMWYBLFQTG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 302.42, ALogP 2.06, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): NC(=O)c1cc(Cl)c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5CC5)CC4)cc3)nn12
InChIKey: WCRCQGGPLLIBNJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 1104.91 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.91, ALogP 2.45, HBA 5, HBD 1, PSA 101.01, QED 0.66
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc2n1
InChIKey: VSIGLNNKFPHDNS-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.34, ALogP 1.68, HBA 8, HBD 1, PSA 99.75, QED 0.66
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@@H]2C)n1
InChIKey: PUBXMMWSRUCMJH-TXEJJXNPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured after 60 mins by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.45, ALogP 1.9, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CN(C(=O)c3ccccc3)Cc3cc(Cl)ccc32)CC1
InChIKey: KDPVXCXVKVYSJN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 474.99, ALogP 5.01, HBA 3, HBD 0, PSA 47.1, QED 0.52
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(CCO)C3CCCCC3)c(=O)[nH]c12.Cl
InChIKey: NMFDMALDUNWPKI-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.57, ALogP 3.79, HBA 6, HBD 5, PSA 134.76, QED 0.3
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(N)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12
InChIKey: NBUIWUDKADDAKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 597.56, ALogP 2.18, HBA 11, HBD 2, PSA 169.83, QED 0.35
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)c(Cl)c4)c4c(N)nccn34)C2)COC1
InChIKey: PLYCDYCABTZOTF-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 614.03, ALogP 5.04, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): NC(=O)[C@@H]1CCCN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: FVANEFQOAUJITQ-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 328.39, ALogP 2.85, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): O=C(c1cc2cccnc2n1-c1ccnc(F)c1)N1CC(F)C1
InChIKey: DGVDBEGSUSZBRM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE4D3 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 314.3, ALogP 2.35, HBA 4, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CCCCC(Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C(=O)OCC
InChIKey: DEXIRCWPIAOKEJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cell membrane assessed as reduction in NECA-stimulated adenylyl cyclase activity in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.44, ALogP 2.8, HBA 10, HBD 1, PSA 112.37, QED 0.45
Compound (SMILES): C=CCOc1ccccc1CN(C(=O)c1noc(C)c1[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIKey: ZRKXLKUYGQJJMY-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 437.41, ALogP 4.03, HBA 8, HBD 0, PSA 117.17, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: UMYGCMORXGSBRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 761.2 nM (pChEMBL 6.119999885559082)
Descriptors: MW 443.46, ALogP 0.81, HBA 7, HBD 4, PSA 190.6, QED 0.34
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: UEXTVLKDFZEPMH-SHUQQBQHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as stimulation of intracellular cAMP accumulation incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3cccc(-c4ccncc4)c3)cc21
InChIKey: FKQOEFTVOPIHMO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of GST-tagged CBP BRD (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 386.46, ALogP 4.09, HBA 3, HBD 2, PSA 74.33, QED 0.71
Compound (SMILES): CO[C@]12C=CC3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1C)[C@@H]2O5
InChIKey: ZGKVSNGVCSJFTE-LEBBCELKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5'6-deltorphin II from DOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 37.37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 383.49, ALogP 2.38, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(C)C
InChIKey: QFPQMHJTEAHDCI-MQHAVPDFSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Binding affinity to human recombinant Nav1.6 C-terminal domain expressed in Escherichia coli BL21 assessed as dissociation constant by SPR analysis
Measurement: Kd = 16430 nM (pChEMBL 4.78000020980835)
Descriptors: MW 688.91, ALogP 3.65, HBA 8, HBD 3, PSA 160.21, QED 0.23
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(OC3COC3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: YTFTVXGKMYSGAV-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.39, ALogP 2.05, HBA 8, HBD 1, PSA 96.09, QED 0.59
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2I)n1
InChIKey: GRAXWJMKESEPHA-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.31, ALogP 2.83, HBA 5, HBD 1, PSA 86.09, QED 0.62
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)ccc4=O)cc3)ccnc2cc1OCCCCCCC(=O)NO
InChIKey: GHRAGOBMSUDFEQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET(unknown origin) using FAM labelled peptide substrate preincubated for 10 mins followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 623.67, ALogP 5.67, HBA 10, HBD 3, PSA 153.9, QED 0.08
Compound (SMILES): O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3c([N+](=O)[O-])cccc23)c1
InChIKey: DEBLYSMOATYNAJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human AKR1C2 using S-tetralol as substrate in presence of NADP by fluorescence method
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 353.29, ALogP 4.1, HBA 6, HBD 2, PSA 135.61, QED 0.52
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C1=O
InChIKey: UTADBDSTGKXZBY-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to recombinant human HPGDS expressed in Escherichia coli BL21 (DE3) measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1048.16
Compound (SMILES): CN1CCN(C(=O)c2cc3c(s2)CCCC3)CC1c1ccnc2ncnn12
InChIKey: RIMYRYFPLGXSJI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 2455 nM (pChEMBL 5.610000133514404)
Descriptors: MW 382.49, ALogP 2.19, HBA 7, HBD 0, PSA 66.63, QED 0.68
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc(F)cc1
InChIKey: XIRROHSGQGQXTD-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 403.48, ALogP 2.95, HBA 5, HBD 1, PSA 75.44, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1
InChIKey: RCQGNGSBZNZXOV-SJLPKXTDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin)
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 505.98, ALogP 6.34, HBA 5, HBD 3, PSA 91.93, QED 0.25
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)NCc1cccnc1
InChIKey: BYLMCVWEUMKMAG-YSNLIDFFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 544.78, ALogP 8.29, HBA 4, HBD 2, PSA 71.45, QED 0.21
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: YNJLPUNKRNXONY-MBNYWOFBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPAR-delta (unknown origin) by TR-FRET assay
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 501.71, ALogP 1.82, HBA 8, HBD 3, PSA 105.32, QED 0.36
Compound (SMILES): COc1ccc(C2=NN(CCCCCc3ccccc3)C(=O)CC2)cc1OC
InChIKey: PWVKTJMOHHZXMC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B expressed in Sf9 cells by IMAP phosphodiesterase assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 380.49, ALogP 4.44, HBA 4, HBD 0, PSA 51.13, QED 0.6
Compound (SMILES): C[C@H]1COCCN1c1c(NC(=O)Nc2cnc(OC3CCN(C)CC3)c(Cl)c2)cnc2ccc(F)cc12
InChIKey: JHTQRCYHYHIBBB-INIZCTEOSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of human wild-type full-length MALT1 (329 to 824 residues) protease activity using Ac-Leu-Arg-Ser-Arg Rh110-dPro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.02, ALogP 4.76, HBA 7, HBD 2, PSA 91.85, QED 0.49
Compound (SMILES): COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)F
InChIKey: IVBCTFVBWGUGKC-DXPJPUQTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human ductal carcinoma breast cell line. MCF-7 cells were revived directly from a cryovial (approx 5×106 cells) in Assay Medium (phenol red free Dulbecco's Modified Eagle's medium (DMEM); Sigma D5921) containing 2 mM L-Glutamine and 5% (v/v) Charcoal/Dextran treated foetal calf serum. Cells were syringed once using a sterile 18G×1.5 inch (1.2×40 mm) broad gauge needle and cell density was measured using a Coulter Counter (Beckman). Cells were further diluted in Assay Medium to a density of 3.75×104 cells per mL and 40 μL per well added to transparent bottomed, black, tissue culture-treated 384 well plates (Costar, No. 3712) using a Thermo Scientific Matrix WellMate or Thermo Multidrop. Following cell seeding, plates were incubated overnight at 37° C., 5% CO2 (Liconic carousel incubator). Test data was generated using the LabCyte Echo model 555 compound reformatter which is part of an automated workcell (Integrated Echo 2 workcell). Compound stock solutions (10 mM) of the test compounds were used to generate a 384 well compound dosing plate (Labcyte P-05525-CV1). 40 μL of each of the 10 mM compound stock solutions was dispensed into the first quadrant well and then 1:100 step-wise serial dilutions in DMSO were performed using a Hydra II (MATRIX UK) liquid handling unit to give 40 μL of diluted compound into quadrant wells 2 (0.1 mM), 3 (1 μM) and 4 (0.01 μM), respectively. 40 μL of DMSO added to wells in row P on the source plate allowed for DMSO normalisation across the dose range. To dose the control wells 40 μL of DMSO was added to row O1 and 40 μL of 100 μM fulvestrant in DMSO was added to row O3 on the compound source plate.
Measurement: IC50 = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 487.57, ALogP 4.63, HBA 5, HBD 2, PSA 56.42, QED 0.46
Compound (SMILES): O=C(O)CN1CC(=O)Oc2ccccc21
InChIKey: FYMAUNOZQOLGTF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins at 30 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 1932 nM (pChEMBL 5.710000038146973)
Descriptors: MW 207.19, ALogP 0.5, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)ccc2OC2CC2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: VLSNXLPXZLYNBB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 605.7, ALogP 5.07, HBA 7, HBD 5, PSA 151.47, QED 0.15
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: CMRYDTWIPSSXBP-DMRUZIJISA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 2215.49
Compound (SMILES): CO[C@@H]1[C@H](NC(C)=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: DCHKISSMZIQZRF-ZTUXULFESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 494.55, ALogP 4.27, HBA 6, HBD 2, PSA 86.52, QED 0.38
Compound (SMILES): O=C(CCN1CCCc2ccccc21)N1CCC1
InChIKey: VDGCBKQFUSCJOT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 244.34, ALogP 2.06, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)(C)c1n[nH]c2c1C(c1ccccc1OCCS(C)(=O)=O)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: ZLCFGJCVZRSHRY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 520.61, ALogP 4.54, HBA 7, HBD 1, PSA 118.39, QED 0.38
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1cccc(C)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: DXPKATIYYADFAW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 426.49, ALogP 4.98, HBA 4, HBD 0, PSA 40.8, QED 0.43
Compound (SMILES): Cc1ccc(-n2c(-c3sc(NC(=O)c4ccco4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: QKNTUQSKNADJQQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 504.57, ALogP 6.33, HBA 7, HBD 1, PSA 90.02, QED 0.3
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(F)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: JOXIPFXPBCNFCC-RUZZFIIFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]AB-MECA from recombinant mouse A1AR expressed in HEK293 cells assessed as inhibitory constant by radio ligand binding assay
Measurement: Ki = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 457.49, ALogP 1.31, HBA 10, HBD 3, PSA 122.39, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: JDVCZYIRYRWVJK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 568.59, ALogP 2.75, HBA 8, HBD 5, PSA 179.8, QED 0.15
Compound (SMILES): CC(C)(NC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1
InChIKey: RAIGYWMMZVOOQS-UPVQGACJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 551.64, ALogP 4.82, HBA 6, HBD 2, PSA 100.36, QED 0.44
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: SWCZIYPIOLKCKW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 569.44, ALogP 4.47, HBA 6, HBD 4, PSA 150.06, QED 0.38
Compound (SMILES): NS(=O)(=O)NCCNC(=O)c1n[nH]nc1-c1ccc(F)cc1
InChIKey: WWVNJUSZTOATIN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in IFN-stimulated human MDA-MB-231 cells preincubated for 48 hrs followed by L-tryptophan addition and measured after 5 hrs by UV-Vis spectrophotometric method
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 328.33, ALogP -0.87, HBA 5, HBD 4, PSA 142.86, QED 0.51
Compound (SMILES): CS(=O)(=O)CCNC(=O)C(O)c1ccc2c(c1)CCc1c(-c3noc(-c4ccccc4)c3C(F)(F)F)noc1-2
InChIKey: HFVGEVPZXZGOMH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 561.54, ALogP 3.98, HBA 8, HBD 2, PSA 135.53, QED 0.35
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
InChIKey: ZUNJXHXOXILKJJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.52, ALogP 4.73, HBA 6, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1ccc(F)c2ccccc12
InChIKey: LEKFHXQPKLJWJC-IDISGSTGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 562.69, ALogP 3.91, HBA 4, HBD 4, PSA 116.4, QED 0.27
Compound (SMILES): O=C(N[C@H](COP(=O)(O)O)Cc1ccccc1)c1cc2ccccc2s1
InChIKey: SXNKHSLGMRZBAC-HNNXBMFYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to full length Pin 1 (unknown origin) by isothermal titration calorimetry method
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 391.39, ALogP 3.35, HBA 4, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2cccc(CO)c2)c1F
InChIKey: XQGRRZAMCBAEKL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.42, ALogP 4.49, HBA 4, HBD 4, PSA 107.11, QED 0.34
Compound (SMILES): Cc1cccn(-c2ccc(-c3ccc4c(C(=O)NCc5ccncc5)n[nH]c4c3)c(Cl)c2)c1=O
InChIKey: POZJQDTZTIKKTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK4 expressed in baculovirus infected sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.93, ALogP 4.67, HBA 5, HBD 2, PSA 92.67, QED 0.39
Compound (SMILES): O=C(O)c1cccc(C(CCCCN2C(=O)c3ccccc3C2=O)C(=O)NO)c1
InChIKey: ILIUYEYBQRPDKW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-LGK(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.4, ALogP 2.44, HBA 5, HBD 3, PSA 124.01, QED 0.27
Compound (SMILES): COC[C@@H](C)Nc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N
InChIKey: ODGIYJISIWJCTG-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability incubated for 2 days by cell proliferation assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 520.59, ALogP 1.87, HBA 9, HBD 2, PSA 143.79, QED 0.5
Compound (SMILES): CC(C)CC1NCCc2sc(-c3cnn4c(C(N)=O)cc(Cl)c4c3)cc21
InChIKey: NJUHFSGXAQRMKJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 2756.47 nM (pChEMBL 5.559999942779541)
Descriptors: MW 388.92, ALogP 4.05, HBA 5, HBD 2, PSA 72.42, QED 0.71
Compound (SMILES): O=C(Nc1cccnc1)N1CC2CC1CN2Cc1cccc(Oc2ccc(Cl)cc2)c1
InChIKey: PXPMVAKIOBVHIE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.93, ALogP 5.02, HBA 4, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: OWRWHYRQCRMKPF-LVXARBLLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 546.67, ALogP 3.31, HBA 5, HBD 4, PSA 125.63, QED 0.26
Compound (SMILES): COc1ccc(C(=O)O)c(NC(=O)c2ccc(SC(F)(F)F)cc2)c1
InChIKey: QLVDPTPGTFTQPB-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of human TREK1 by thallium flux mobilization assay
Measurement: EC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 371.34, ALogP 4.26, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): CC(=O)Nc1cc(-c2nc(OCC3CC3)c(C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)s2)ccn1
InChIKey: VMJFCOMMBQFXOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 393.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 570.72, ALogP 5.61, HBA 8, HBD 3, PSA 118.13, QED 0.2
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)ccnc5[nH]4)c3n2)c1
InChIKey: JFVBPJKOTWQUSZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.49, ALogP 5.11, HBA 6, HBD 3, PSA 125.13, QED 0.32
Compound (SMILES): N#CCC1(Cc2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: KSJRNSBDYMOLDK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 279.34, ALogP 3.44, HBA 3, HBD 2, PSA 64.25, QED 0.9
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccc(Cl)cn2)CC1
InChIKey: ULHKRESSFGQOMT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.97, ALogP 2.86, HBA 7, HBD 0, PSA 83.47, QED 0.59
Compound (SMILES): Fc1ccc(Cn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1
InChIKey: SURFEUUSNHJGEN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.4, ALogP 5.44, HBA 3, HBD 0, PSA 30.71, QED 0.43
Compound (SMILES): CCOC(=O)c1cc2cc(OC)c(-c3cnc([C@H](CCCCCC(=O)CC)NC(=O)[C@H]4CC45CCN(CC)CC5)[nH]3)cc2o1
InChIKey: KPLSOOZZGITXDX-FTJBHMTQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 606.76, ALogP 6.22, HBA 8, HBD 2, PSA 126.76, QED 0.15