lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(O[P@](=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](Cl)(Br)[C@@H]2O)c1
InChIKey: KWCJLMUHCBQTDH-YUHGPPKISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 640.81, ALogP 2.27, HBA 11, HBD 3, PSA 167.41, QED 0.19
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(Nc3ncnc4ccc(F)cc34)(C1)C2
InChIKey: NVCIIOMQDWKSEQ-ZOEHTXHGSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-tryptophan/kynurenine as substrate incubated for 15 mins prior to IFNgamma/LPS stimulation and further incubated for 18 hrs followed by isotope labeled L-tryptophan/kynurenine addition on day 2 by LC/MS-MS analysis
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 394.43, ALogP 4.52, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@@H]3C[C@@H]4C[C@H]3C[C@H]4CC#N)c12
InChIKey: KGKZRAAHCZTDQA-WRWGMCAJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 282.35, ALogP 2.6, HBA 3, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCCS(C)(=O)=O)C4)C3)cnc12
InChIKey: DXXLKXHWTDGCBH-MOPGFXCFSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 565.57, ALogP 4.63, HBA 8, HBD 0, PSA 84.22, QED 0.39
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)[nH]c2c1
InChIKey: JYMJYRHKWPSAIK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 372.38, ALogP 4.7, HBA 4, HBD 2, PSA 100.92, QED 0.4
Compound (SMILES): O=c1sn(Cc2ccccc2)c(=O)n1Cc1ccccc1Cl
InChIKey: IXKGXEDSANQQCW-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 332.81, ALogP 2.82, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)Oc5ccccc5)C4)cc(C)nn23)cc1OC
InChIKey: FRUASAKWCGALLP-HXUWFJFHSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.56, ALogP 4.4, HBA 8, HBD 1, PSA 90.22, QED 0.43
Compound (SMILES): CCC(O)CCCCCC(OCc1ccncc1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: UWZZKMVTGZAULT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: IC50 >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 443.59, ALogP 6.6, HBA 4, HBD 2, PSA 71.03, QED 0.24
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)C2)c(Cl)c1Cl)C(F)(F)F
InChIKey: KUHHYYWBAILFNI-JTQLQIEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 653.48, ALogP 4.33, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1cnc(-n2cccc2CN(C)C)c(C)c1)c1ccccc1
InChIKey: MEERTWJJEQVWIN-RQZHXJHFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-fused human PDGFRbeta cytoplasmic domain (557 to 1106 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 507.59, ALogP 4.96, HBA 7, HBD 2, PSA 88.49, QED 0.27
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN(C)C)nc1)c1ccccc1
InChIKey: POUKDKKYCKGLSE-RQZHXJHFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-fused human PDGFRbeta cytoplasmic domain (557 to 1106 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 493.57, ALogP 4.65, HBA 7, HBD 2, PSA 88.49, QED 0.29
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccc(C)c(C)c3)CC2)c(=O)c2ccccc12
InChIKey: DOTJHNTZZNGLNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 505.62, ALogP 2.4, HBA 8, HBD 1, PSA 96.77, QED 0.45
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2nnc(-c3ccccc3F)o2)C1
InChIKey: JMODMXNTOJTCLH-IBGZPJMESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 455.49, ALogP 3.42, HBA 8, HBD 1, PSA 114.36, QED 0.35
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C(c2ccccc2Br)C1
InChIKey: XOPSFRSCGXGEPQ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from dopamine D5 receptor (unknown origin)
Measurement: Ki = 223.2 nM (pChEMBL 6.650000095367432)
Descriptors: MW 348.24, ALogP 3.48, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1cccc(S(C)(=O)=O)c1
InChIKey: QYOUKJDSCXNYGO-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin)
Measurement: IC50 = 17362 nM (pChEMBL 4.760000228881836)
Descriptors: MW 445.5, ALogP 2.72, HBA 9, HBD 2, PSA 131.61, QED 0.55
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cc(F)cc(Cl)c3)(C1)C2
InChIKey: WBZSBFRSSQMSOS-BQXHSLBWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-tryptophan/kynurenine as substrate incubated for 15 mins prior to IFNgamma/LPS stimulation and further incubated for 18 hrs followed by isotope labeled L-tryptophan/kynurenine addition on day 2 by LC/MS-MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 404.84, ALogP 4.55, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): Cn1c(=O)sn(-c2cccc3ccccc23)c1=O
InChIKey: KRANLBCLPYGQGW-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 258.3, ALogP 1.75, HBA 5, HBD 0, PSA 44, QED 0.67
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OCCOc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DRXBMBYPRPDFFW-RXJSGBQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 607.15, ALogP 6.91, HBA 6, HBD 1, PSA 64.05, QED 0.22
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIKey: TXQTVHLHNXMKAX-JOCHJYFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Autotaxin LPC Cascade Assay: The efficacy of the Examples described herein, as inhibitors of ATX are demonstrated and confirmed by pharmacological in vitro assays. The following assays and their respective methods are carried out with the compounds according to the present invention. Activity possessed by the compounds may be demonstrated in vivo. Those skilled in the art will appreciate that a variety of assay formats may be used to determine the activity of the compounds of this invention.Autotaxin LPC Cascade Assay:Assay Buffer:100 mM Tris-HCl, pH=9500 mM NaCl5 mM MgCl25 mM CaCl20.05% Triton X 100Reagents:Enzyme Source Stock conc Working conc. Final conc. Autotaxin X-Chem 4.6 μM 20 nM 5 nM LPC Sigma L5254 8 mM in assay buffer 400 μM 100 μM Choline Oxidase Sigma C5896 50 U/mL in water 0.8 U/mL 0.1 U/mL HRP Sigma P8375 1000 U/mL in water 8 U/mL 1 U/mL Ampliflu Red Sigma 90101 100 mM in DMSO 400 μM 50 μM.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 570.57, ALogP 3.8, HBA 5, HBD 2, PSA 118.71, QED 0.45
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(cccc2-c2ccccc2)C1
InChIKey: BSNBARNQHMJQEX-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 307.48, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCN(Cc1ccccc1)C1CCc2ccsc2CC1
InChIKey: CVAIAAUHFMEJNA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 285.46, ALogP 4.52, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCNS(C)(=O)=O)C4)C3)cnc12
InChIKey: UBQUARZVFOTNKI-MSOLQXFVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 566.56, ALogP 3.75, HBA 8, HBD 1, PSA 96.25, QED 0.44
Compound (SMILES): [Br-].c1ccc(CS/C(=N/CC[N+]2(Cc3ccccc3)CCN(c3ncccn3)CC2)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: RVOFGQQIGOGECR-RSXIIPLBSA-M
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at recombinant human 5-HT2A expressed in human U2OS cells by pathhunter beta-arrestin assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.84, ALogP 6.86, HBA 5, HBD 0, PSA 41.38, QED 0.16
Compound (SMILES): O=C(Cc1ccc(O[N+](=O)[O-])cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: LDGOGNWRWXTDHT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor (unknown origin) incubated for 1 hr in presence of (+)SKF10047 by liquid scintillation counting method
Measurement: Ki = 2514 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.42, ALogP 2.58, HBA 5, HBD 1, PSA 84.71, QED 0.6
Compound (SMILES): Cl.Clc1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1
InChIKey: USSWRHGXQIARLZ-VHAYCGLKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 224.69, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): C[C@H](O)CN1[C@H](C)CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
InChIKey: GVCYHQGCEQPNRF-OTWHNJEPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 15590 nM (pChEMBL 4.809999942779541)
Descriptors: MW 434.6, ALogP 4.56, HBA 4, HBD 1, PSA 26.71, QED 0.66
Compound (SMILES): Cc1c(-c2cc(C3CC3)c3nn(C4CCNCC4)cc3c2)ccc(=O)n1C
InChIKey: DRDDROIKBDUSSP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.48, ALogP 3.51, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)N2C(=O)[C@H](C[C@@H](C)[C@H]2O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H](O)CO)c3ccccc23)NC1=O
InChIKey: WXBUPQKGSIPZCL-GXETYBQQSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1060.26
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2cc(Cl)cc(Cl)c2)cc(OC)c1OC
InChIKey: XKMIPOJNXNMRIR-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 536.46, ALogP 4.77, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C[C@@H]1CNCCO1
InChIKey: DUAGQCVAGBJSHT-ZUTUBDCJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 in human RKO cells transfected with p53 luciferase reporter vector assessed as increase in p53-dependent luciferase activity measured after 18 hrs by BrightGlo luciferase assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 510.06, ALogP 4.6, HBA 6, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)C[C@]12NC(=O)C1CC1
InChIKey: CCPXLRZCWWWRON-WQBCIRTESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQUID and ATP by mobility shift assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.45, ALogP 0.9, HBA 8, HBD 3, PSA 108.2, QED 0.63
Compound (SMILES): CN1N=CC2C1C(O)=C(C(=O)NC13CC4CC(CC(C4)C1)C3)C(=O)N2CCCCF
InChIKey: BIOJTCHYQKYJPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB2R expressed in HEK293 cell membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 418.51, ALogP 2.14, HBA 5, HBD 2, PSA 85.24, QED 0.51
Compound (SMILES): CCCCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: VKTCICXDNLJMAP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERbeta expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 452.55, ALogP 3.9, HBA 7, HBD 2, PSA 94.25, QED 0.44
Compound (SMILES): CC(C)C(Cc1nnc(NS(=O)(=O)c2cc(F)cc(F)c2)s1)c1cccc(F)c1
InChIKey: KRNZQAQFIHQJIO-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 441.5, ALogP 4.74, HBA 5, HBD 1, PSA 71.95, QED 0.57
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C2CCCCCC2)cc1
InChIKey: JWXCEJIDJMTQBG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 618.56, ALogP 9.96, HBA 6, HBD 1, PSA 90.38, QED 0.17
Compound (SMILES): CN(Cc1ccccc1)C1CCc2ccsc2CC1
InChIKey: XMEMLYUKNGKXBC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 271.43, ALogP 4.13, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1c(NCc2ccccc2)cnn(C)c1=O
InChIKey: SSKPMEGZXPKPER-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (1) (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.28, ALogP 1.7, HBA 4, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): NC(=O)[C@H]1CCC[C@@H](c2ccc(OCc3cccc(F)c3)cc2)N1
InChIKey: QNXQSFGSRNYTGG-ZWKOTPCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 328.39, ALogP 3.07, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C(=O)NC[C@H]3CCCN3)cc2c1
InChIKey: NGMQQKLCMCSEEV-IZIIKQMZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 0.918 nM (pChEMBL 9.039999961853027)
Descriptors: MW 509.63, ALogP 1.76, HBA 5, HBD 4, PSA 123.4, QED 0.39
Compound (SMILES): C/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CNC1
InChIKey: CNCMBXRFWBAYQO-PFYGFVOHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 228.34, ALogP 2.04, HBA 2, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: YKMSJNQQCHKYRH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCOCC1
InChIKey: KQJDXTLVXINOPH-GOSISDBHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 520.53, ALogP 4.05, HBA 7, HBD 1, PSA 93.65, QED 0.54
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC(=O)N4CC(C#N)C4)CC3)c12
InChIKey: XTZXYRVNBGBQEE-MQMHXKEQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 353.43, ALogP 2.21, HBA 4, HBD 2, PSA 105.64, QED 0.88
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: QNAOHHUVCGVISQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERbeta expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 424.5, ALogP 3.12, HBA 7, HBD 2, PSA 94.25, QED 0.69
Compound (SMILES): C[C@@H](O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MQDDJWTVOBHYHX-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.54, ALogP 3.79, HBA 4, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCCC(F)(F)F)nccn23)cc1
InChIKey: ONMCQVFQANHXPX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 389.38, ALogP 3.65, HBA 5, HBD 2, PSA 71.32, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: WWPOKTDCKCRXAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 403.46, ALogP 0.94, HBA 5, HBD 1, PSA 110.01, QED 0.82
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21.N
InChIKey: MFZXLGOENCVBME-WQDVGBTGSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS using pyrene labeled 7-methylguanosine triphosphate as substrate preincubated for 15 mins followed by enzyme addition by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 519.46, ALogP -1.04, HBA 10, HBD 6, PSA 207.71, QED 0.12
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccc(Cl)cc4)n3)cc2)nc1
InChIKey: PGYYNKZJPCTUNZ-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 dye based stopped-flow CO2 hydration assay
Measurement: Ki = 21790 nM (pChEMBL 4.659999847412109)
Descriptors: MW 527.03, ALogP 4.75, HBA 9, HBD 2, PSA 126.83, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COCC3)c1
InChIKey: UMCHOTUUCHYZLP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 498.59, ALogP 4.64, HBA 7, HBD 3, PSA 114.05, QED 0.34
Compound (SMILES): COc1ccc(-c2[nH]c3ccc(C4CCN(Cc5cncn5C)CC4)cc3c2C)cc1OC
InChIKey: LJLDNBDPARVBON-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by gardiquimod stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 444.58, ALogP 5.27, HBA 5, HBD 1, PSA 55.31, QED 0.44
Compound (SMILES): c1cn2cc(-c3ccc4nc[nH]c4n3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: MGQRDJVJAHQZIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 467.54, ALogP 2.93, HBA 9, HBD 2, PSA 99.5, QED 0.41
Compound (SMILES): O=C1C=C(c2cc(Br)c(O)c(Br)c2)C(=O)C1(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: GMKVXDLGEFRVNK-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ICL assessed as reduction in glyoxylate phenylhydrazone formation using M threo-DL(+)isocitrate as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 845.75, ALogP 7.9, HBA 5, HBD 3, PSA 94.83, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: SOZVZFKPLUXVMT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in TNF alpha level preincubated for 1 hr followed by addition of monosodium urate crystals further incubated for 16 hrs and measured post monosodium urate crystals addition 1 hr by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.5, ALogP 4.02, HBA 4, HBD 2, PSA 94.35, QED 0.77
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCC(F)(F)CC1)C(=O)N1C[C@](O)(CC)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: QOUOKEVURQGALZ-SSFMOWBYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 545.68, ALogP 3.76, HBA 6, HBD 4, PSA 120.58, QED 0.38
Compound (SMILES): CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)cc(n3n2)N(C)CCCCOc2ccc(C)cc2C(=O)N1C
InChIKey: ORVBQTOUPZERRO-UGKGYDQZSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Human respiratory syncytial virus Fusion protein D486N mutant expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by XTT assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 491.64, ALogP 3.41, HBA 8, HBD 1, PSA 92.23, QED 0.59
Compound (SMILES): COC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: UFYKBWPLFPOPMA-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 536.63, ALogP 3.24, HBA 8, HBD 2, PSA 120.78, QED 0.32
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2cccc(F)c2)C1
InChIKey: KVIIFESFIANLKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 269.36, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(CN3CCCC3C(=O)O)cc1c2=O
InChIKey: YSICVYUWJXXHSW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 393.37, ALogP 2.12, HBA 6, HBD 1, PSA 92.5, QED 0.57
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)CC2)c(C(F)(F)F)c1F)C(F)(F)F
InChIKey: IRDOBELSIZXNOV-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 684.6, ALogP 4.57, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5C5CC5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GKIMGPIDYWEMLB-YLLCFIMHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 610.8, ALogP 7.69, HBA 5, HBD 1, PSA 54.82, QED 0.2
Compound (SMILES): CCn1c(-c2ccc(OC)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: JWKBWEYBRALRKC-CZIZESTLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 389.5, ALogP 3.12, HBA 6, HBD 1, PSA 86.68, QED 0.73
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5cncnc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XYOJXTMPYSHNJG-LMUOQGPPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 572.71, ALogP 5.6, HBA 7, HBD 1, PSA 80.6, QED 0.28
Compound (SMILES): COC(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CCCC1
InChIKey: RTQWXKCFXHCIFO-VEIVPZTASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 609.72, ALogP 3.23, HBA 8, HBD 4, PSA 144.45, QED 0.29
Compound (SMILES): C[C@H](N)C(=O)N1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIKey: BNRWJWDCTLGBFK-JVWRJRKNSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.19
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc1
InChIKey: CXXIUJZSLPZZIM-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 367.71, ALogP 3.78, HBA 2, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: KJCWXIZZPNBYHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.27, ALogP 3.13, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): N[C@H](c1ccccc1)c1ccc(C(=O)Nc2nc3ccc(O)cc3s2)cc1
InChIKey: WMHWSQSRVLCBCN-LJQANCHMSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs in presence of CYP4F inhibitor HET0016 by cell titer Glo reagent based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 375.45, ALogP 4.3, HBA 5, HBD 3, PSA 88.24, QED 0.5
Compound (SMILES): O=C1C(P(=O)(O)O)CCCN1O
InChIKey: DVZQUMSQEGOYMX-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 in wild-type human LN319 cells incubated for 5 days by crystal violet staining based spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.11, ALogP -0.46, HBA 3, HBD 3, PSA 98.07, QED 0.39
Compound (SMILES): CC(C)c1onc(-c2ccccc2C(F)(F)F)c1COc1ccc(CCCC(=O)O)cc1
InChIKey: AAUSRTBZEXBPNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPAR-delta LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.45, ALogP 6.47, HBA 4, HBD 1, PSA 72.56, QED 0.41
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCCC1
InChIKey: CQAKQRBCNZSQEN-VWLOTQADSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 564.77, ALogP 6.59, HBA 6, HBD 2, PSA 94.48, QED 0.3
Compound (SMILES): O=C(CCc1ccc2c(Cl)c(O)ccc2c1)Nc1ccccc1C(=O)O
InChIKey: VCUDEXZWODSSMS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor (unknown origin) expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 369.8, ALogP 4.47, HBA 3, HBD 3, PSA 86.63, QED 0.62
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cc2)no1)Nc1cn(CCO)cc1C(=O)O
InChIKey: YXPCQSVIXLOPQD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor (unknown origin) expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.36, ALogP 1.51, HBA 8, HBD 4, PSA 150.71, QED 0.45
Compound (SMILES): CC1(NC(=O)COc2cccc(-c3nc4c(c(Nc5ccc(-c6cn[nH]c6)cc5)n3)CN(C3CCC3)CC4)c2)CC1
InChIKey: IXZVJTRRPOHKJF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 549.68, ALogP 5.24, HBA 7, HBD 3, PSA 108.06, QED 0.26
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1c1cccc(F)c1
InChIKey: QEFMJVCBMXAFTB-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta in human whole blood assessed as inhibition of anti-IgE-stimulated CysLt release in basophils preincubated for 30 mins followed by anti-IgE stimulation and measured after 20 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.43, ALogP 2.6, HBA 7, HBD 0, PSA 73.87, QED 0.7
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccc(C)cc3C)CC2)c(=O)c2ccccc12
InChIKey: RXHJUPNAJSDXIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 505.62, ALogP 2.4, HBA 8, HBD 1, PSA 96.77, QED 0.45
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: KQVNWJXQFRWTDU-JCNLHEQBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 517.46, ALogP 6.02, HBA 7, HBD 2, PSA 87.58, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc2c3c1CCN3CCNC2
InChIKey: RRUGUXQFWWMSSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2C receptor (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 242.24, ALogP 2.17, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc(C(N)=O)cc3)c2O)cc1
InChIKey: JDRODFWUHRYKQZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated factor X (unknown origin) using CH3O-CO-D-CHG-Gly-Arg-pNA-AcOH as substrate by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.35, ALogP 3, HBA 5, HBD 3, PSA 101.13, QED 0.69
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ccc(F)cc1-c1cccc(Cl)c1)C2.O=C[O-]
InChIKey: GLSRKSNSOOXNLR-CGRXZLHLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 389.88, ALogP 4.93, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2)N1Cc1ccccc1
InChIKey: CXXMITPJMNSSPY-UKILVPOCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK-293/TRPM8 exon1 K3 cells assessed as inhibition of menthol-induced current response by whole-cell voltage clamp method
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 396.49, ALogP 4.86, HBA 3, HBD 1, PSA 45.33, QED 0.5
Compound (SMILES): CN1CCC(C(=O)N[C@@H](CCCCCC(=O)c2nccs2)c2ncc(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: OEVNYXUGKVJBIX-NRFANRHFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 497.64, ALogP 5, HBA 6, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ncccc23)CCc2ccccc21
InChIKey: PDGDTQLLJKBTHW-JLHYYAGUSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant Haspin (470 to 798 residues) expressed in bacteria using Histone H3 and ARTKQTARKSTGGKAPRKQLA as substrate in presence of ATP incubated for 50 mins by ADP-GloTM assay
Measurement: IC50 = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 274.32, ALogP 3.78, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): C#CCN(CC#C)CCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UNBIBGYWDSLDCL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured at 1 min interval by Ellman's method
Measurement: IC50 = 352.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 317.44, ALogP 3.09, HBA 3, HBD 1, PSA 28.16, QED 0.83
Compound (SMILES): COC(=O)CC[C@H]1N[C@H](C(=O)NCc2ccc(F)cc2)Cc2c1[nH]c1ccccc21
InChIKey: BWDFPQXMRYCTCK-UXHICEINSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK-293/TRPM8 exon1 K3 cells assessed as inhibition of menthol-induced current response by whole-cell voltage clamp method
Measurement: IC50 = 15.46 nM (pChEMBL 7.809999942779541)
Descriptors: MW 409.46, ALogP 3.13, HBA 4, HBD 3, PSA 83.22, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NCCCCCCC(=O)NO)c2nonc12
InChIKey: DKKWVGYRUAULAX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.45, ALogP 1.34, HBA 8, HBD 3, PSA 137.66, QED 0.32
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1CC1CCCCC1
InChIKey: UPJWYWWPXVKSNC-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.69, ALogP 6.08, HBA 6, HBD 2, PSA 102.68, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cc[nH]c2)[C@@H](O)[C@H]1O
InChIKey: JXFASNVVYCKOKY-IDTAVKCVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAPK14 expressed in Escherichia coli after 1 hr by Z'-LYTE assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.33, ALogP -0.79, HBA 10, HBD 4, PSA 161.4, QED 0.44
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CNc2ccccc2)c1.Cl
InChIKey: YQGLZBOMEWLMMW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 300.36, ALogP 2.89, HBA 4, HBD 2, PSA 61.8, QED 0.89
Compound (SMILES): C[C@H](CCCOc1ccccc1Cn1c(C(F)(F)F)cnc1-c1ccc(C#N)cc1)CC(=O)O
InChIKey: DXLKPRPZCXLXEJ-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.48, ALogP 5.76, HBA 5, HBD 1, PSA 88.14, QED 0.38
Compound (SMILES): CCN(CC)CCNc1cc2nc(/C=C/c3ccc(C(C)C)c(O)c3)n(C)c(=O)c2cc1F
InChIKey: KZFSZFOXXNLVRD-PKNBQFBNSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Binding affinity to His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of protein interaction with 5'-biotin-labeled forked DNA measured after 1 hr by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.57, ALogP 4.83, HBA 6, HBD 2, PSA 70.39, QED 0.49
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](O)CC3)c12
InChIKey: CCYIACUGOTYITD-KYZUINATSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 247.3, ALogP 1.58, HBA 3, HBD 3, PSA 81.77, QED 0.72
Compound (SMILES): Nc1ccccc1C(O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OLCBGBWDJYWHRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 354.43, ALogP 2.66, HBA 4, HBD 3, PSA 106.41, QED 0.63
Compound (SMILES): CNC(=O)c1cc(C(=O)NC)c2c(c1)[C@H](c1ccccc1)[C@@H](C)O2
InChIKey: POBVAFZRZCFXQE-BZNIZROVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.38, ALogP 2.32, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)ncn1
InChIKey: FIJWVLHCGSBUTG-PDZLRURDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 499.54, ALogP 4.14, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): C[C@@H](O)CN1CCN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: PHGOEMMHIGVMIN-RLDYEDSHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 422.54, ALogP 2.8, HBA 4, HBD 1, PSA 49.77, QED 0.67