lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: TXJQZARZJURILA-OWKUVMJRSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1028.31
Compound (SMILES): C[C@@H](N)Cc1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: XHAUREOVZCXFMB-MRVPVSSYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 285.27, ALogP 2.87, HBA 3, HBD 2, PSA 63.93, QED 0.91
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: JUAAPSIMRWWPPN-XVEWJXJQSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2005.35
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)C[N+](C)(C)CC2.[I-]
InChIKey: SPLZMJVWHJTXHL-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 298.41, ALogP 3.41, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): O=C1CCCN1C(c1ccc(Br)cc1)c1c(O)ccc2ccccc12
InChIKey: FQNBLDHXWAVPLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr
Measurement: IC50 >= 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 396.28, ALogP 5.02, HBA 2, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): COc1ccc(/C=C/C2=NN(CCCN)C(=O)N(Cc3ccc4ccccc4c3)c3ccccc32)cc1.Cl
InChIKey: ULUFQVGXTQAOOL-LSJACRKWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.61, ALogP 6.06, HBA 4, HBD 1, PSA 71.16, QED 0.33
Compound (SMILES): CC1(C(=O)N2CCCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIKey: SPIMYQRTHNJFOY-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 593.61, ALogP 4.78, HBA 8, HBD 2, PSA 127.74, QED 0.34
Compound (SMILES): Cl.NCC1OB(O)c2cc(OCCO)cc(Cl)c21
InChIKey: PAZRDYNRBIELES-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 257.48
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OC(C)C)c2cn1
InChIKey: VAKGHLWZPGERFT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 407.47, ALogP 4.07, HBA 5, HBD 3, PSA 105.24, QED 0.57
Compound (SMILES): Oc1c(C(Nc2cccnc2)c2ccccc2)ccc2cccnc12
InChIKey: GRGLHILEWJUCDM-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 327.39, ALogP 4.54, HBA 4, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): C=CC(=O)N1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1
InChIKey: LPQUYUMWALKVKH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 534.4, ALogP 3.24, HBA 9, HBD 1, PSA 107.81, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2c(=O)c3ccccc3c3ccccc3c2=O)cc1
InChIKey: RGHISPUDGIWDLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4975.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.44, ALogP 2.21, HBA 5, HBD 1, PSA 99.23, QED 0.58
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c(C)[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: FFITVORVMLXMEI-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 CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 472.05, ALogP 5.29, HBA 3, HBD 2, PSA 65.2, QED 0.44
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCOCCOCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: PEXQGECJXSNLDT-PMERELPUSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 697.86, ALogP 3.1, HBA 9, HBD 4, PSA 164.4, QED 0.09
Compound (SMILES): CC(C)[C@@H](CO)NC(=O)c1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: VZLAWEIKMKGBQT-BAPRJRNISA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 2355 nM (pChEMBL 5.630000114440918)
Descriptors: MW 339.4, ALogP 2.25, HBA 3, HBD 4, PSA 94.22, QED 0.63
Compound (SMILES): O=C1CCCCC1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: OYOVMCBHEPMMKJ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of pig liver HPPD using 4-hydroxyphenylpyruvic acid as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 247.25, ALogP 2.54, HBA 4, HBD 0, PSA 77.28, QED 0.36
Compound (SMILES): NC(=O)c1cccc(CCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: LPHXYQMWXFEKNM-ARTPSBNFSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to human NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetric method
Measurement: Kd = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 514.54, ALogP -1.53, HBA 12, HBD 6, PSA 228.96, QED 0.17
Compound (SMILES): COc1cc2nc(N(C)C3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: CZXPVZMKOLPPPQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 413.57, ALogP 3.92, HBA 7, HBD 1, PSA 62.75, QED 0.77
Compound (SMILES): CN1CCN(Cc2ccc(OCc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1
InChIKey: JKEUJOYKFKYHRU-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 474.63, ALogP 4.82, HBA 6, HBD 1, PSA 49.74, QED 0.42
Compound (SMILES): O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)NCCO)cc3)cc2)nc2c1CCC2
InChIKey: JRZSRMXZQHPNOV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using varying levels of fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by Lineweaver-Burk plot analysis
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 457.58, ALogP 2.49, HBA 6, HBD 3, PSA 112.15, QED 0.35
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc12
InChIKey: XKGWJOHRJTYHPL-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.22, ALogP 4.18, HBA 5, HBD 0, PSA 73.58, QED 0.5
Compound (SMILES): CCOC(=O)C1=NNc2ncnn2C1(O)C(F)(F)F
InChIKey: OTWHXFGUTUWDDB-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 279.18, ALogP -0.17, HBA 8, HBD 2, PSA 101.63, QED 0.73
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1Br
InChIKey: HAMBCKOTTQSMEZ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 354.16, ALogP 2.72, HBA 6, HBD 0, PSA 87.26, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC1=C(Cl)C(=O)c2ccccc2C1=O)B(O)O
InChIKey: YUUPMERGFFQNNP-OALUTQOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: IC50 = 24.58 nM (pChEMBL 7.610000133514404)
Descriptors: MW 468.75
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc43)cc2)cc1
InChIKey: JCPVHABIIWMNFU-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 723.21, ALogP 6.77, HBA 8, HBD 2, PSA 149.64, QED 0.1
Compound (SMILES): CCNC(=O)c1cc(C)c(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)c(C)c1
InChIKey: KRBUSUNBGKHTCC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 484.61, ALogP 4.05, HBA 8, HBD 1, PSA 101.72, QED 0.44
Compound (SMILES): O=C1NC(=S)n2c1cc1ccc(-c3ccco3)cc1c2=O
InChIKey: HATGRIZWWVVKIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 296.31, ALogP 2.14, HBA 5, HBD 1, PSA 64.24, QED 0.7
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12)c1ccccc1
InChIKey: WAMNFKJSEWVGHC-VWLOTQADSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 600.73, ALogP 7.86, HBA 4, HBD 1, PSA 48.47, QED 0.23
Compound (SMILES): CC(C)CCc1n[nH]c(=O)o1
InChIKey: BMDACKAPJVTQEU-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 156.18, ALogP 0.95, HBA 3, HBD 1, PSA 58.89, QED 0.71
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cccc(O)c3)cc12
InChIKey: PQMJXZUWJZKZJJ-SANMLTNESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 436.52, ALogP 5.45, HBA 5, HBD 4, PSA 94.06, QED 0.28
Compound (SMILES): Cc1cc(S(=O)(=O)NCC(=O)NC2CCC2NC(C)C)ccc1F
InChIKey: WDUAZHPVYGVBNK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 357.45, ALogP 1.06, HBA 4, HBD 3, PSA 87.3, QED 0.68
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3F)c2)cc1
InChIKey: ICZUJECBPUEODK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 461.2, ALogP 6.62, HBA 1, HBD 2, PSA 57.53, QED 0.33
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)c3ccc(Br)cc3)[C@H](c3ccc(Cl)cc3)C2)cnn1-c1cccc(C#N)c1
InChIKey: BDGKKHWJYBQRIE-MHZLTWQESA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.89, ALogP 5.81, HBA 5, HBD 0, PSA 82.23, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](SCc1ccc(Cl)cc1Cl)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: IXAZYRFRUKKRLM-PKUKCYOKSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 431.5 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1258.29
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N/N=C1/SCC(=O)N1c1ccc(Br)cc1
InChIKey: OGVMVHFZUVKZLF-OQKWZONESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 489.18, ALogP 4.3, HBA 5, HBD 1, PSA 71, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIKey: UFQANGSGZMHVKD-BNNJPYFFSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production preincubated for 30 mins followed by LPS addition measured after overnight incubation in absence of light by NF-kappaB reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 759.85, ALogP 7.09, HBA 9, HBD 6, PSA 218.38, QED 0.02
Compound (SMILES): COc1ccc(CNc2nc(CC(N)=O)nc3ccccc23)cc1OC
InChIKey: BLBJFWLORCOHBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 352.39, ALogP 2.29, HBA 6, HBD 2, PSA 99.36, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12
InChIKey: SRPADBYISZOWLI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 558.6, ALogP 5.66, HBA 5, HBD 1, PSA 57.7, QED 0.32
Compound (SMILES): CCS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: QKRVRGHJGFIDQA-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 308.41, ALogP 1.61, HBA 5, HBD 1, PSA 78.95, QED 0.91
Compound (SMILES): O=C(N/N=C/c1ccc2cc(O)ccc2c1)c1ccccc1O
InChIKey: WKWBRLIGMFVPRJ-YBFXNURJSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 306.32, ALogP 3.01, HBA 4, HBD 3, PSA 81.92, QED 0.51
Compound (SMILES): CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1cccc(F)c1
InChIKey: UMFRQAXNRHZJGG-KPKJPENVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.45, ALogP 4.96, HBA 3, HBD 2, PSA 60.77, QED 0.61
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(-c3ccccc3)c(Cl)c2c1
InChIKey: SJFDOXSZJJKUCV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by Dual-glo luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 549.98, ALogP 6.2, HBA 6, HBD 1, PSA 67.07, QED 0.28
Compound (SMILES): COc1cc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)ccc1F
InChIKey: PQMGYLOMTOOZCE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 687.8, ALogP 7.35, HBA 8, HBD 0, PSA 57.98, QED 0.07
Compound (SMILES): CC(=O)N1CCc2c(cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c(=O)n2C)C1
InChIKey: DEUYPPYMBKHUGL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.52, ALogP 3.71, HBA 6, HBD 0, PSA 63.37, QED 0.59
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(F)cc2)c1
InChIKey: OBHDJELMWYLWHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5a expressed in CHO cells assessed as reduction in DHPG-induced cytosolic Ca2+ influx after 10 to 20 mins by fluo-4/AM-dye based fluorometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.41, ALogP 4.88, HBA 4, HBD 0, PSA 70.82, QED 0.49
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCC(F)(F)C3)cc2)cn1
InChIKey: LUSRSUWSGVIMEM-QPJJXVBHSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.47, ALogP 3.98, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc(C(=O)/C=C/c2ccccc2)c1.Cl
InChIKey: LVCZAWTWHOMUGI-UEIGIMKUSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 30 mins by DTNB reduction assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 421.5, ALogP 2.96, HBA 8, HBD 2, PSA 115.53, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)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: YTOWLROLAIKBEN-XDJIWRSTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1168.37
Compound (SMILES): C=C1C[C@]23C[C@@H]4[C@@H]5[C@@]6(C)CC(=O)C[C@]57C([C@@H]2[C@@H](O)[C@H]1[C@@H](O)[C@@H]37)N4C6
InChIKey: WCGQPPIMPLNHFG-BSKMGVAZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylcholine chloride as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 327.42, ALogP 0.97, HBA 4, HBD 2, PSA 60.77, QED 0.65
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(S(=O)(=O)C2CC2)C4)cn1
InChIKey: OSLFCACESYNQKT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 456.53, ALogP 0.46, HBA 10, HBD 1, PSA 131.84, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccccn4)cc3n2)C[C@H](C)O1
InChIKey: DSQSNLIGWUDVSQ-GASCZTMLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 411.53, ALogP 3.2, HBA 8, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccn4)CC3)cc2N1
InChIKey: UNMHAMCGLXBCKS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 380.49, ALogP 2.95, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): CCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)c(F)c3)CC2)nc1
InChIKey: WRYOBZALXNKUCQ-ZJSXRUAMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 466.6, ALogP 4.27, HBA 5, HBD 0, PSA 58.56, QED 0.55
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: ILIBVZQYUORVEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 457.94, ALogP 4.74, HBA 5, HBD 2, PSA 93.19, QED 0.44
Compound (SMILES): Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)no1
InChIKey: NIKCYGIZNVHYMC-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in HEK293 cells assessed as decrease in NFkappaB signal after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 396.38, ALogP 1.74, HBA 7, HBD 2, PSA 116.4, QED 0.64
Compound (SMILES): Cc1[nH]nc(Nc2nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCOCC3)n2)c1C
InChIKey: ODQPOYLCXGGIEJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 508.65, ALogP 4.46, HBA 9, HBD 3, PSA 120.95, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)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](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: PTXZJQPNDJVLBY-GKRXLOLXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human glucagon receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.0264 nM (pChEMBL 10.579999923706055)
Descriptors: MW 4217.61
Compound (SMILES): CCc1coc2c1C(=O)C(=O)c1cc(C)c(C)cc1-2
InChIKey: GJMNSIRRQPVNMB-UHFFFAOYSA-N
Target: NADPH--cytochrome P450 reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P16435
Assay: Substrate activity at CPR in human L02 cells assessed as CPR-mediated one-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 254.28, ALogP 3.5, HBA 3, HBD 0, PSA 47.28, QED 0.73
Compound (SMILES): CC(C)=CCN1CCCN(Cc2ccccc2)[C@H](Cc2ccccc2)C1
InChIKey: OMJCIACYOFRTCJ-XMMPIXPASA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 348.53, ALogP 4.77, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: KCECKKYASSKRNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R mutant expressed in Sf9 insect cells in presence of ATP measured by HTRF assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 475.55, ALogP 5.88, HBA 6, HBD 3, PSA 91.93, QED 0.22
Compound (SMILES): C[C@@](c1ccc(-c2cnc(N)nc2)nc1)(c1noc(N2CCC(O)CC2)n1)C1CC1
InChIKey: DPIJGXRUXODLAP-OAQYLSRUSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 407.48, ALogP 2.18, HBA 9, HBD 2, PSA 127.08, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NS(=O)(=O)c4ccc(C)cc4)c4ccccc43)cc2)cc1
InChIKey: JNTPUFJEJAHTHK-LHEWISCISA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 696.83, ALogP 7, HBA 6, HBD 3, PSA 122.29, QED 0.13
Compound (SMILES): C[C@@H]1CN(c2cc3c(cn2)OCC(=O)N3)[C@H](c2ccccc2)CO1
InChIKey: LUEWHQFKXHSTPR-DOMZBBRYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human GST-tagged MR ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.37, ALogP 2.38, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): CCCNS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: PBCPCGWENMPQPZ-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 338.44, ALogP 0.76, HBA 5, HBD 3, PSA 103.01, QED 0.69
Compound (SMILES): COc1cccc2c(=O)n(-c3cccc(S(N)(=O)=O)c3)c(S)nc12
InChIKey: ULHPBQGQKSWVTD-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 by stopped flow CO2 hydration assay
Measurement: Ki = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: UIQXQUINYXMORH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 293.25, ALogP 3.42, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIKey: OSTDGSPYWKILAD-FOKLQQMPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Competitive inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 514.98, ALogP 5.35, HBA 10, HBD 2, PSA 135.55, QED 0.13
Compound (SMILES): Cc1ccc2c(N[C@H]3c4ccc(F)c(O)c4[C@H](C)C[C@]3(O)C(F)(F)F)cccc2n1
InChIKey: ZMTPDHABBWHKPP-FAORDRHVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human THP1 cells assessed as receptor-mediated anti-inflammatory activity by measuring inhibition of LPS-induced IL-8 production
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.41, ALogP 5.34, HBA 4, HBD 3, PSA 65.38, QED 0.49
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(Br)nc2-n2nccn2)C1
InChIKey: KBPPQZHPJZSYAJ-CZUORRHYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 482.34, ALogP 3.07, HBA 8, HBD 0, PSA 109.82, QED 0.53
Compound (SMILES): O=c1c2ccccc2nc2c3[nH]c4ccccc4c3ccn12
InChIKey: KLONOPPMRIDVGM-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 285.31, ALogP 3.48, HBA 3, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cc2ccccc2c2ccccc12
InChIKey: JXPWZELWNJXWIG-VAWYXSNFSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 309.37, ALogP 5.28, HBA 2, HBD 0, PSA 29.96, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5ccc(OC(F)(F)F)cc5)C4=O)c3)nc2n(CCC)c1=O
InChIKey: NRRYCEINQLPTLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine receptor A1 expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 559.55, ALogP 3.52, HBA 9, HBD 1, PSA 120.04, QED 0.34
Compound (SMILES): c1csc(SSc2nccs2)n1
InChIKey: MZIWZDMEFARRSI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: Ki = 3731 nM (pChEMBL 5.429999828338623)
Descriptors: MW 232.38, ALogP 3.4, HBA 6, HBD 0, PSA 25.78, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCCCN1CCCCC1
InChIKey: SCYGNMDNXKFRRE-HTXNQAPBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 464.65, ALogP 6.55, HBA 4, HBD 1, PSA 50.8, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)Cc2c[nH]c3ccccc23)cc1
InChIKey: DDPJBZMZSQSYQE-CTSWPSOHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 560.65, ALogP 5.83, HBA 5, HBD 4, PSA 118.47, QED 0.12
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cccc(Cc3ccccc3)c2)COc2ccccc21
InChIKey: IEZROSAHMNRZNO-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.45, ALogP 3.43, HBA 3, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(=O)[nH]2)cc1
InChIKey: BFBWMNRNXWQASW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.34, ALogP 1.85, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): Cn1nc(N2CCC3(CCN(C[C@H](O)c4ccc(-n5cnnn5)nn4)CC3)C2=O)ccc1=O
InChIKey: SCVLLEPVQFEUNE-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 452.48, ALogP -0.9, HBA 12, HBD 1, PSA 148.05, QED 0.52
Compound (SMILES): O=c1c2cc(F)c(NCCCN3CCOCC3)cc2nc2n1CC/C2=C\c1ccc(OCc2ccccc2)cc1O
InChIKey: OZLZEADRKCZEDT-JJIBRWJFSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 556.64, ALogP 4.9, HBA 8, HBD 2, PSA 88.85, QED 0.28
Compound (SMILES): CCCCCC[C@@]1(C)C(=O)O[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: RHBCOPQZNTWDSX-SMYCIYKASA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Boc-Leu-Arg-Arg-AMC substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 637.77, ALogP 4.72, HBA 8, HBD 3, PSA 149.13, QED 0.11
Compound (SMILES): CC(C)NCC(=O)c1nc2cc(F)ccc2[nH]1
InChIKey: XJBUYTYLXGHQSM-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of bovine milk LPO assessed as reduction in NaOSCN production in presence of H2O2/NaSCN after 5 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 235.26, ALogP 1.88, HBA 3, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: PGSXLPDELYOSBW-IJERZTCISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 908.84, ALogP 3.85, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(=O)O
InChIKey: NGVFYNZEMJNEMI-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 642.43, ALogP 5.78, HBA 9, HBD 3, PSA 163.84, QED 0.09
Compound (SMILES): COc1cc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1-c1ccccc1
InChIKey: KSBOWCQXLJULOX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 528.48, ALogP 6.36, HBA 5, HBD 1, PSA 54.04, QED 0.33
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3CO)n[nH]2)c1
InChIKey: QFADBQQWVFQUHB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 414.47, ALogP 2.9, HBA 6, HBD 4, PSA 115.82, QED 0.35
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: HILQRGHXDPSDBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residues) expressed in baculovirus infected sf9 cells using TACS-Sapphire as substrate measured after 30 mins by colorimetric assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 463.5, ALogP 4.29, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCNS(C)(=O)=O)CC2)c2ncccc2c1.Cl.Cl
InChIKey: KMXUGQJXXGUEJK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced intracellular calcium mobilization at 100 nM pretreated for 30 mins followed by histamine addition measured for 1 min by Fluo-4-AM dye based FLIPR method
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 433.62, ALogP 3.75, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CCN1CCN(Cc2ccc(/C=C3\Oc4cc(OC)c(OC)cc4C3=O)cc2O)CC1
InChIKey: VCQZLWSJINDCMX-FMCGGJTJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 424.5, ALogP 3.16, HBA 7, HBD 1, PSA 71.47, QED 0.71
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NC3CCS(=O)(=O)C3)c2)c1)c1ccccc1
InChIKey: QGKAPGNLHFHCIB-HCNQIRLPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human PBMC assessed as inhibition of LPS induced TNF alpha release preincubated for 45 mins followed by LPS addition measured after 18 hrs by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 596.66, ALogP 4.22, HBA 7, HBD 2, PSA 119.39, QED 0.3
Compound (SMILES): CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIKey: MVAJTSXLFIXXAM-ATVHPVEESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transrepression activity at human PPARgamma expressed in HEK293 cells assessed as inhibition of TNFalpha induced NF-kappaB promoter activity pretreated for 4 hrs followed by TNFalpha stimulation after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 411.51, ALogP 4.14, HBA 7, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): Cc1cc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cnc1N
InChIKey: GOJOFOPRSPSXBN-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system after 1 hr using AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 357.42, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.84
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)S/C2=N\c2ccc(F)cc2)cc1
InChIKey: CUXHELYYYHJHDZ-HXGGSSIYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 538.6, ALogP 6.91, HBA 5, HBD 1, PSA 79.2, QED 0.25
Compound (SMILES): CC(=O)c1ccc(OCCCCCN2CCCCC2)cc1O
InChIKey: QBSNCKKOFOSUTR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 305.42, ALogP 3.63, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(=O)(=O)NC(C)(C)C)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: OKJQKYSMNUJIEF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 542.59, ALogP 1.48, HBA 7, HBD 3, PSA 139.36, QED 0.39
Compound (SMILES): COc1cccc(Nc2nc(-c3ccccn3)nc3ccccc23)c1
InChIKey: KUGQHLJFHASVHO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM levels preincubated for 30 mins followed by calcein AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(OC5CCCN(C)C5)cc4)nc3N)c2cc1OC
InChIKey: PCYJKTXTSLEFDF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin stimulated INSR phosphorylation in human HeLa cells preincubated for 1 hr followed by insulin addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 476.54, ALogP 3.03, HBA 11, HBD 2, PSA 125.47, QED 0.41