lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCc1nc2ccc3c(c2c(=O)[nH]1)CCC3
InChIKey: IGMAJLAOPFETCJ-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 258.28, ALogP 1.43, HBA 3, HBD 2, PSA 83.05, QED 0.87
Compound (SMILES): NCCNc1cc(N2CCCc3ccccc3C2)nc2ccccc12
InChIKey: JUWZQBRMSFXSPH-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.45, ALogP 3.56, HBA 4, HBD 2, PSA 54.18, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2)c2cccnc12
InChIKey: QKZGTCHCFRVTRI-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.36, ALogP 2.03, HBA 4, HBD 0, PSA 59.5, QED 0.87
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CN)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: AVKDUPBGORGWHM-PZMAVKSXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 929.14, ALogP -0.8, HBA 10, HBD 10, PSA 303.14, QED 0.07
Compound (SMILES): COc1cc(/C=C2\COc3cc(Cl)ccc3C2=O)ccc1O
InChIKey: VBYMHFBLGLBWQZ-IZZDOVSWSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 316.74, ALogP 3.71, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc([C@H](O)c4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
InChIKey: MVQVBQBVVYPBCQ-OIXBUDLPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 539.7, ALogP 2.7, HBA 7, HBD 2, PSA 81.17, QED 0.58
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN3CCC[C@@H]3C2)CN1)[C@H]1CCCc2cccnc21
InChIKey: QQPRUHDPQBQAIQ-PLXFJCCSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 431.63, ALogP 3.39, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): O=C(C1CCCCC1)N1CC2C3CCC(C4CC34)C2C1
InChIKey: WDHVLKXEKRBBSF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]cortisone as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 273.42, ALogP 3.32, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): O=C1N(Cc2nc3ccccc3n2CCCCO)CN(c2ccccc2)C12CCNCC2
InChIKey: HELWBRWUHUEZGG-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.56, ALogP 2.74, HBA 6, HBD 2, PSA 73.63, QED 0.56
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCn4cc(CN5CCN(c6nc(N7CCOCC7)nc(-n7c(C(F)F)nc8ccccc87)n6)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: HUOBKLASHKHDNO-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) using PIP2 as substrate after 1 hr by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 838.84, ALogP 1.72, HBA 17, HBD 2, PSA 218.8, QED 0.17
Compound (SMILES): NC(CCCCNC(=O)OCc1ccccc1)C(=O)N1CCSC1
InChIKey: DWAKHDJEQWYPSW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 351.47, ALogP 1.94, HBA 5, HBD 2, PSA 84.66, QED 0.7
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC2(CCN(C(=O)C3CC3)C2)C1
InChIKey: PVWNOELEFNMYJX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 2586 nM (pChEMBL 5.590000152587891)
Descriptors: MW 474.54, ALogP 3.13, HBA 4, HBD 1, PSA 86.37, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccc(S(N)(=O)=O)cc3)cc1C(N)=O)C2.[Br-]
InChIKey: DHDPANJSNBBYDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP 1.38, HBA 6, HBD 2, PSA 142.66, QED 0.45
Compound (SMILES): CCCNc1ccc(C(=O)O)cc1NC(=O)c1cn(C(C)=O)c2ccccc12
InChIKey: SNTOYZFHRGZNAY-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 379.42, ALogP 4.07, HBA 5, HBD 3, PSA 100.43, QED 0.6
Compound (SMILES): COc1ccc(F)cc1[C@H](Cn1c(=O)c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(C)n(Cc2c(F)cccc2F)c1=O)NCCCC(=O)O
InChIKey: CUIGUXHEICGOMF-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 737.7, ALogP 4.92, HBA 10, HBD 2, PSA 122.18, QED 0.14
Compound (SMILES): CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: ZCQXEMXEIUCLNT-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.41, ALogP 4.95, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: NOPDYZMYGVGDKJ-KNIQQNQGSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 914.97, ALogP -1.57, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCn3cc(-c4cccnc4)nn3)C[C@@H]2C1
InChIKey: IRYNKKXMHGUUCO-HBCKSDKOSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 545.04, ALogP 5.94, HBA 6, HBD 2, PSA 118.2, QED 0.34
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c1O
InChIKey: WPROLIAXVJPKCX-XBPZWBIKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 492.61, ALogP 6.96, HBA 6, HBD 4, PSA 107.22, QED 0.3
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)NC1CNC1
InChIKey: RCRISLYXLQPSRM-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.63, ALogP 2.79, HBA 7, HBD 4, PSA 129.12, QED 0.24
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(CC1CC1)C(=O)N2
InChIKey: CMSYOXFBNZPEJB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 298.34, ALogP 3.46, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(Cl)c(Cl)c3)n2)n[nH]1
InChIKey: GJAFGIYDCWQVAO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.35, ALogP 4.05, HBA 7, HBD 3, PSA 85, QED 0.56
Compound (SMILES): CN(C)Cc1ccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)cc1
InChIKey: NQLBAFDUCAUTMR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 541.06, ALogP 6.9, HBA 6, HBD 3, PSA 95.32, QED 0.19
Compound (SMILES): NC(=O)c1ccc(N2CCCN(Cc3ccc(F)cc3)CC2)nc1
InChIKey: COUMQDLXZDVPQA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 328.39, ALogP 2.03, HBA 4, HBD 1, PSA 62.46, QED 0.93
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2CC2c2ccccc2)cc1
InChIKey: LIYQACIRFGXYBN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 357.46, ALogP 4.17, HBA 3, HBD 3, PSA 67.15, QED 0.58
Compound (SMILES): Nc1nc(NCCc2cccnc2)nc2sc(-c3ccco3)nc12
InChIKey: XFDJFLKGEUUOAG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 338.4, ALogP 2.98, HBA 8, HBD 2, PSA 102.75, QED 0.58
Compound (SMILES): Cl.Cl.N=C(N)/N=C(\N)N1CCN(c2ncccn2)CC1
InChIKey: HWFNNZRBTGBIEH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 248.29, ALogP -1.19, HBA 4, HBD 3, PSA 120.51, QED 0.42
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)/C=C/c3cc(Cl)cc(Cl)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: KHDJRCDEIYXVRS-DNTKEZPCSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 472.33, ALogP 3.58, HBA 4, HBD 2, PSA 95.41, QED 0.56
Compound (SMILES): O=C(O)C1CCCN(CC/C=C/c2ccc(/N=N/c3cccc4ccccc34)cc2)C1
InChIKey: VEKOQBBJPGAFHP-LIGYKUDQSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 413.52, ALogP 6.46, HBA 4, HBD 1, PSA 65.26, QED 0.45
Compound (SMILES): CN(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc5ccncc5c4)CC[C@@H]32)C1
InChIKey: SFCWTQYOYQEKNO-IIDDIWEJSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 430.68, ALogP 7.29, HBA 2, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)C1CCCCC1
InChIKey: AMTPNEDFZVXQNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.22, ALogP 3.15, HBA 4, HBD 2, PSA 83.56, QED 0.89
Compound (SMILES): COc1cc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccncc3)C2=O)ccc1O
InChIKey: KLDKIPAUEDWLRA-LRXZINBSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 60920 nM (pChEMBL 4.210000038146973)
Descriptors: MW 417.49, ALogP 4.6, HBA 6, HBD 1, PSA 75.02, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)c(O)cc2OC)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: NMRVDEODVIIEKR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 697.21, ALogP 6.01, HBA 11, HBD 5, PSA 180.87, QED 0.11
Compound (SMILES): O=c1c(OCCCO)coc2ccc(CC3CCCCC3)cc12
InChIKey: NDQRUZJKWKIUME-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.4, ALogP 3.68, HBA 4, HBD 1, PSA 59.67, QED 0.83
Compound (SMILES): COC(=O)c1c(Nc2cccc(-c3ccc(OC)c(OC)c3)c2)c2nccnc2n(O)c1=O
InChIKey: DGZYOTRPJLMPMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 BH10 reverse transcriptase RNase H activity expressed in Escherichia coli using [32P]-labeled template primer 31Trna/21P as substrate pretreated for 5 mins followed by substrate addition by polyacrylamide gel electrophoresis method
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 448.44, ALogP 3.24, HBA 10, HBD 2, PSA 124.8, QED 0.34
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4nc(-c5ccccc5)nc4c3)nc12
InChIKey: RQVFTJHMYZKWRL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 341.38, ALogP 3.12, HBA 7, HBD 0, PSA 73.27, QED 0.49
Compound (SMILES): O=C(Oc1ccccc1)N1CCC(CCn2ccc3cccc(F)c32)CC1
InChIKey: KBYUWKKDMYXESU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 366.44, ALogP 5.08, HBA 3, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): O=C(O)Cn1c(Cc2ccc(Cl)cc2)nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c1=O
InChIKey: SLYILAODMUJLCM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 490.35, ALogP 5.59, HBA 5, HBD 1, PSA 85.08, QED 0.32
Compound (SMILES): CCCCCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UHUJBAVJBNLLPD-SOFGYWHQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 249.31, ALogP 2.42, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): COc1nc2ccccc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIKey: NKAVROHGKCODSQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.62, ALogP 6.37, HBA 4, HBD 1, PSA 45.59, QED 0.28
Compound (SMILES): Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]c(=O)oc5c4)[C@@H]3C2)no1
InChIKey: FINMRSFQHFQAGN-QKDCVEJESA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis
Measurement: IC50 = 1674 nM (pChEMBL 5.78000020980835)
Descriptors: MW 412.4, ALogP 1.66, HBA 7, HBD 2, PSA 130.67, QED 0.65
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC12CCC2
InChIKey: NETZKQOCJTVMQH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 377.42, ALogP 3.42, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C
InChIKey: DUTXCQTZGOUFOK-FIPFOOKPSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated followed by LPA addition by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 465.59, ALogP 5.2, HBA 5, HBD 2, PSA 80.92, QED 0.36
Compound (SMILES): COC(=O)c1sccc1OC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O
InChIKey: DETVJSQZJZSXSK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 397.36, ALogP 2.83, HBA 9, HBD 0, PSA 112.77, QED 0.49
Compound (SMILES): CN(C)CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: URLHCOVSCABDQW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 471.48, ALogP 5.15, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5)c4)s3)ccc2C1=O
InChIKey: RDMRCCBSKVMQDK-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 479.56, ALogP 5, HBA 5, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): CC(NCCC(Cc1ccccc1)c1ccco1)c1ccc(Cl)cc1
InChIKey: WMXGLVQQFHUUQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.89, ALogP 6, HBA 2, HBD 1, PSA 25.17, QED 0.54
Compound (SMILES): COc1ccc2c(c1)CCC(CC1C=CN(Cc3ccccc3Cl)C=C1C(C)=O)C2=O
InChIKey: QZMOKFTXANCHGF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.95, ALogP 5.6, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](C)C(N)=O
InChIKey: XJZYXDUBBPFCLE-GHYUPGACSA-N
Target: Hyaluronan mediated motility receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O75330
Assay: Inhibition of C-terminal His-tagged 7 kDa RHAMM (unknown origin) binding to HA after 240 secs by SPR method
Measurement: Kd = 265.1 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1366.36
Compound (SMILES): Cc1ccc(Cc2cc(C(=O)N3Cc4ccccc4C3)c(O)cc2O)cc1
InChIKey: YMPHYNAKUYDKID-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.43, ALogP 4.15, HBA 3, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccccc3)nc(Nc3ccc(O)c(O)c3)c2c1
InChIKey: ZRIMLBBZTYJMSX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.36, ALogP 4.36, HBA 7, HBD 3, PSA 121.41, QED 0.21
Compound (SMILES): COc1ncc(-c2cc(OC3CCCCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: OJWASAGOPPOBGC-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) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 555.61, ALogP 5.38, HBA 8, HBD 2, PSA 129.32, QED 0.31
Compound (SMILES): NC(=O)c1nc2ccccc2nc1Nc1cccc(N2CCOCC2)c1
InChIKey: ZJKZJUARZUHCNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1 expressed in bacterial expression system using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 2.31, HBA 6, HBD 2, PSA 93.37, QED 0.75
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(S(=O)(=O)Nc5ccc(F)cc5F)c4)s3)ccc2C1=O
InChIKey: XUHWYYSPAONSEJ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 497.55, ALogP 5.14, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)cc1
InChIKey: XUQQFBJTQJYWPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 440.92, ALogP 3.94, HBA 6, HBD 3, PSA 126.65, QED 0.43
Compound (SMILES): Oc1ccc(-c2ccc3cn[nH]c3c2)c(F)c1
InChIKey: MVPQRWWSAHMWGE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 228.23, ALogP 3.07, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
InChIKey: ZGWMHBNCDPRDCJ-UHFFFAOYSA-N
Target: Stromal interaction molecule 1 & 2/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of STIM1/STIM2/Orai1 (unknown origin) expressed in mouse BV2 cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ, mediated Ca2+ depletion and re-addition measured for 600 secs by Fluo-4 AM-based fluorometric assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 471.4, ALogP 4.01, HBA 8, HBD 1, PSA 112.13, QED 0.42
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: PQCFWBYPBFBVLC-COQAPAFSSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 1215.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(=O)c1c(C)c(OC)c(OC)c(OC)c1O)CC2
InChIKey: NCIQIBZJVYPGTO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 445.51, ALogP 3.37, HBA 8, HBD 1, PSA 86.69, QED 0.59
Compound (SMILES): Cc1cccc(CNC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)c3ccc(C#N)cc3)c2)c1
InChIKey: AFDINYYAACAQIH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 5.57, HBA 3, HBD 1, PSA 73.2, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)CSC(=S)N/N=C/c2cccnc2)cc1
InChIKey: YMLXFBKPQLHNKN-VCHYOVAHSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.47, ALogP 2.97, HBA 5, HBD 2, PSA 66.38, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C5CCN(C)CC5)c4)c3)c2)cc1OC
InChIKey: PNUMPLFSPVKFPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 570.69, ALogP 5.38, HBA 9, HBD 2, PSA 102.77, QED 0.25
Compound (SMILES): C#CCN(C)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: GHGSTIIVVMKSAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 329.43, ALogP 1.03, HBA 6, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2C(=O)CC[C@@H]2CN(C)C)cc1)c1ccccc1
InChIKey: RUSCZKWQARTAPP-FPDKYURTSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 510.59, ALogP 4.46, HBA 6, HBD 2, PSA 90.98, QED 0.36
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccccc1O)C(=O)c1cccnc1C2=O
InChIKey: MQNNPQRTDGKFNL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 349.3, ALogP 2.68, HBA 7, HBD 1, PSA 106.7, QED 0.44
Compound (SMILES): Cc1ccc(CNC2CCC3(CC2)O[C@@H](CCF)Cc2ccccc23)c(C)c1
InChIKey: HOKQBDPPXZGNCH-REQUTJCGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 381.54, ALogP 5.53, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O
InChIKey: KTVBVTNYECVIHP-LKWMMUANSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 462.7
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc2cccc(C)c12
InChIKey: IENQNLKTULATIS-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 288.4, ALogP 2.87, HBA 5, HBD 3, PSA 84.06, QED 0.73
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOc2ccc(Cl)cc2)cc1O
InChIKey: AIKDJELJHUPYNG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 360.75, ALogP 1.69, HBA 5, HBD 3, PSA 108.75, QED 0.7
Compound (SMILES): COC(=O)N1CCCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC1
InChIKey: UDLCMXSACDNFIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 441.92, ALogP 3.91, HBA 7, HBD 2, PSA 99.27, QED 0.63
Compound (SMILES): CC(=O)c1cccc(OCc2nc3ccc(Oc4cc(C)c(N)c(C)c4)cc3n2C)c1.Cl.Cl
InChIKey: BIVXMUFSQFCPMF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 415.49, ALogP 5.35, HBA 6, HBD 1, PSA 79.37, QED 0.34
Compound (SMILES): COc1cc(/C(C)=C/C(=O)c2ccc(Cl)cc2)ccc1O
InChIKey: KXJSBHASERHFQW-PKNBQFBNSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.76, ALogP 4.34, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OC)cs2)cc1
InChIKey: WDKOGCJLYXNCMV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 416.52, ALogP 3.79, HBA 6, HBD 1, PSA 85.36, QED 0.63
Compound (SMILES): N#Cc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(Br)cn4)[C@@H](c4ccc(Cl)cc4)C3)c[nH]c2=O)c1
InChIKey: DSSICHHIRPJSLF-AREMUKBSSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 602.88, ALogP 5.06, HBA 5, HBD 1, PSA 110.16, QED 0.35
Compound (SMILES): Cc1ccc2c(C[C@H](N)C(=O)N3CC4CN(Cc5c[nH]c6ccc(Cl)cc56)CC4C3)c[nH]c2c1
InChIKey: GUJZJTAZWHLOOG-IMQCZEGASA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 476.02, ALogP 4.07, HBA 3, HBD 3, PSA 81.15, QED 0.41
Compound (SMILES): COc1cc(-c2cnc3c(N4CCC(N)CC4)snc3c2)ccc1N
InChIKey: NCJJYAXBBUVFES-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.47, ALogP 2.88, HBA 7, HBD 2, PSA 90.29, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: OWBFDCSYERNIKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R double mutant expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 528.62, ALogP 3.68, HBA 11, HBD 3, PSA 125.36, QED 0.23
Compound (SMILES): COc1ncc(-c2sc(NC(=O)CN)nc2C)cc1NS(=O)(=O)c1ccccc1
InChIKey: FJCILIXGULJNLL-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) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 433.52, ALogP 2.22, HBA 8, HBD 3, PSA 136.3, QED 0.52
Compound (SMILES): O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)cc(C(F)(F)F)c1
InChIKey: GGFWNSCXGCZBQH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant human N-terminal GST-His6-fused erbB4 expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counting method
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 597.55, ALogP 7.63, HBA 3, HBD 1, PSA 55.4, QED 0.2
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)nc2)c1.[Na+]
InChIKey: URVJPHDSDQPGJZ-UCXMRBTASA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(OC(C)C)nc3C)n2)c(OC)c1
InChIKey: DIRQMALASQRMOQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK1 expressed in insect cells using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 386.48, ALogP 4.46, HBA 8, HBD 1, PSA 78.39, QED 0.64
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(C)(C)C)nn3C)c12
InChIKey: NAEXAYIYCNDGJQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 459.55, ALogP 5.47, HBA 8, HBD 2, PSA 106.68, QED 0.37
Compound (SMILES): N#Cc1cccc(-n2ccc(OCCOc3ccccc3)cc2=O)c1
InChIKey: LCTMXHIKBVVKNU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 332.36, ALogP 3.17, HBA 5, HBD 0, PSA 64.25, QED 0.65
Compound (SMILES): CN1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
InChIKey: PIIVPMZRLRQOTG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 507.06, ALogP 2.83, HBA 9, HBD 1, PSA 106.06, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: UZIAYWPWJZKZAV-YRNBOFOQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 122.57 nM (pChEMBL 6.909999847412109)
Descriptors: MW 3437.79
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc3ccccc3o2)S1
InChIKey: JMRQNSULIHRDLN-POHAHGRESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.26, ALogP 2.76, HBA 4, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): COc1cc(N2C(=O)/C(=C\c3ccccc3)C2(C(=O)NC(C)(C)C)c2ccc(Cl)c(F)c2)cc(OC)c1OC
InChIKey: VQISJPHLDAXCQH-KGENOOAVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 553.03, ALogP 5.75, HBA 5, HBD 1, PSA 77.1, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Cl)s1
InChIKey: GIIMHZLVJHKFRO-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 586.53, ALogP 6.53, HBA 8, HBD 2, PSA 118.37, QED 0.22
Compound (SMILES): COc1ccc(C2(C)CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1C
InChIKey: IMXZSKVJUSWWIQ-QKUYTOGTSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs in presence of co-corrector 3-[(2R,4R)-4-({[l-(2,2-difluoro-l,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid by luminescence assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 576.78, ALogP 6.17, HBA 5, HBD 2, PSA 88.1, QED 0.39
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(Nc3cccc(C(F)(F)F)c3)C(c3ccccc3)C2)c1
InChIKey: KPMMXLGUHRNCOE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.49, ALogP 3.71, HBA 5, HBD 1, PSA 67.23, QED 0.64
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3cccc(Cl)c3)SC[C@H]2C(=O)O)cc1
InChIKey: YDYJLTSSUWXGFW-NZQKXSOJSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 453.95, ALogP 5.36, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccsc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: JKIWCHWOOCOKIZ-HUZZHFCNSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 940.99, ALogP -1.7, HBA 14, HBD 12, PSA 371.08, QED 0.04
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccc(Br)cc5)nc4n3)nc12
InChIKey: LXZYHIPEWSFKJR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.27, ALogP 3.88, HBA 7, HBD 0, PSA 73.27, QED 0.43
Compound (SMILES): CNC(=O)[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HFJCMPJDRHSXPA-SUAWWAITSA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
Assay: Inhibition of DHCR24-mediated cholesterol biosynthesis in human HL60 cells assessed as inhibition of 2-[13C]acetate incorporation into newly synthesized cholesterol after 24 hrs GC/MS analysis
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 401.59, ALogP 4.88, HBA 3, HBD 1, PSA 55.4, QED 0.54