lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1
InChIKey: FTDUQMIUXNRVQM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 382.44, ALogP 2.99, HBA 4, HBD 2, PSA 84.5, QED 0.64
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: ZBLJBQAVPVBMFN-JYRVWZFOSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 415.45, ALogP 3.52, HBA 8, HBD 1, PSA 105.5, QED 0.5
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MOYSDCBZHMSGIH-LTBIEJKMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 2858.47
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O
InChIKey: ISMDILRWKSYCOD-GNKBHMEESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 503.68, ALogP 3.86, HBA 5, HBD 4, PSA 116.76, QED 0.5
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCNc3ccccc3)c2-c2nc3ccccc3s2)C1
InChIKey: KISDLSQOBMVXHF-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.67, ALogP 6.23, HBA 6, HBD 2, PSA 57.26, QED 0.33
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: ZKRPPCXDNMNUFZ-AVSDHJAHSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 605.6, ALogP 2.47, HBA 10, HBD 4, PSA 169.66, QED 0.21
Compound (SMILES): Cc1ccc(C2CC=NN2C(=O)C(C)(C)C)cc1F
InChIKey: HQYSQWJSFUUTDQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 262.33, ALogP 3.44, HBA 2, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: YSQOPHSKDNWFIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged P38 alpha MAPK expressed in baculovirus infected Sf9 insect cells using p38 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 346.77, ALogP 3.67, HBA 4, HBD 2, PSA 76.66, QED 0.89
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2[nH]c(-c3cccc4[nH]ccc34)nc12
InChIKey: BYPBFDASESWSQG-CABCVRRESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.52, ALogP 2.95, HBA 7, HBD 2, PSA 95.19, QED 0.51
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(-n2cccn2)cc1
InChIKey: DBJNEKNPRYNNBL-WEAWZCMZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 802.84, ALogP 4.2, HBA 12, HBD 5, PSA 248.7, QED 0.03
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c1=O
InChIKey: DXROAFDKCSRXKC-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.41, ALogP 3.69, HBA 6, HBD 1, PSA 82.45, QED 0.6
Compound (SMILES): O=C(NC1CC(F)(F)C1)c1nsc2cc(Nc3n[nH]c4nccnc34)ccc12
InChIKey: RLIVXCAGHPQRMT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Metabotropic Glutamate Receptor Activity: In the first mode, a range of concentrations of the disclosed compounds are added to cells, followed by a single fixed concentration of agonist. If the compound acts as a potentiatior, an EC50 value for potentiation and a maximum extent of potentiation by the compound at this concentration of agonist is determined by non-linear curve fitting. If the compound acts as a noncompetitive antagonist, an IC50 value is determined by non-linear curve fitting. In the second mode, several fixed concentrations of the disclosed compounds are added to various wells on a plate, followed by a range in concentrations of agonist for each concentration of disclosed compound. The EC50 values for the agonist at each concentration of compound are determined by non-linear curve fitting. A decrease in the EC50 value of the agonist with increasing concentrations of the sample compound (a leftward shift of the agonist concentration-response curve) is an indication of the degree of mGluR4 potentiation at a given concentration of the sample compound. A decrease in the maximal response of the agonist with increasing concentrations of the sample compounds, with or without a rightward shift in agonist potency, is an indication of the degree of noncompetitive antagonism at mGluR4. The second mode also indicates whether the sample compounds also affect the maximum response to mGluR4 to agonists.
Measurement: EC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 401.4, ALogP 3.23, HBA 7, HBD 3, PSA 108.48, QED 0.48
Compound (SMILES): COc1cc(-c2nc(C(C)C)c(C(C)C)[nH]2)cc(OC)c1O
InChIKey: MZENOGRXPMFXGL-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 304.39, ALogP 4.05, HBA 4, HBD 2, PSA 67.37, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC1([C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)COC1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: IGFJCKGMHJJKIP-NAGNLMCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 583.69, ALogP 0.08, HBA 8, HBD 7, PSA 192.11, QED 0.14
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LUQOZTLXVQPFIZ-GAXGVYBQSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 850.98, ALogP 0.65, HBA 10, HBD 11, PSA 308.57, QED 0.04
Compound (SMILES): CCCNc1nc(C(F)(F)F)nc2ccccc12
InChIKey: DYOCEJIWUKCPAH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK293 cells cotransfected with SEAP reporter gene assessed as activity of SEAP incubated for 24 hrs by quanti-blue staining based SEAP reporter gene assay
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 255.24, ALogP 3.47, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc(S(=O)(=O)NC4CC4)cc3Cl)cnc2N)cc1
InChIKey: WUUSJPRZNLOZPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 442.93, ALogP 3.19, HBA 5, HBD 3, PSA 128.17, QED 0.54
Compound (SMILES): CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCC(=O)N[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JMVJFSIQXYMRIB-HOHKBFGOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 682.99, ALogP 7.99, HBA 5, HBD 3, PSA 121.8, QED 0.12
Compound (SMILES): O=C(O[C@@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: PVJQAZLKFFFUBU-YEHLZPOLSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 456.61, ALogP 4.71, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCCN(c5cncnc5)CC4)cc3n2)cc1Cl
InChIKey: QWVDYHGKYMOQDW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 464.96, ALogP 4.18, HBA 8, HBD 0, PSA 68.02, QED 0.44
Compound (SMILES): COc1nc(C)ccc1C(=O)Nc1cnc(C)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: VHHJMSXGQWIAMX-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.49, ALogP 4.08, HBA 7, HBD 1, PSA 89.47, QED 0.58
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)c3ccccc23)c1
InChIKey: KULMRMPKELUUKN-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of Ac-ARTEVHLRKS-(Ahx)-(Ahx)-K(5-FAM)-NH2 from recombinant full-length human N-terminal His6-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 361.81, ALogP 3.99, HBA 3, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): CCOc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: PHDYUYKFBPFZCL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 477.87, ALogP 5.59, HBA 6, HBD 1, PSA 69.4, QED 0.38
Compound (SMILES): Cn1ccc(S(=O)(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)n1
InChIKey: QBTOASHKZHTING-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.46, ALogP 2.34, HBA 8, HBD 2, PSA 132.53, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(Cn2nnc(-c3ccccn3)n2)cc1
InChIKey: HLDUGYNYLHPROD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 296.29, ALogP 0.9, HBA 7, HBD 2, PSA 105.82, QED 0.55
Compound (SMILES): Cl.NCc1cc(NCc2cccc(C(=O)NCc3sc4ccccc4c3Cl)c2)ncn1
InChIKey: QMTLMZNLHHLRKQ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 437.96, ALogP 4.35, HBA 6, HBD 3, PSA 92.93, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)c(F)c1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: IKRYGLXCMLXVTG-RKMSMNQNSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 944.08, ALogP -1.77, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cn5cnc(C(F)(F)F)c5)cc4)c12)CCC3
InChIKey: NDXKAUVPWFTQEN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 441.42, ALogP 3.35, HBA 7, HBD 2, PSA 103.65, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1cccc(CNc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)c1
InChIKey: MTTMTAQJDVWGGI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human GST-tagged TRKA (436 to 790) expressed in baculovirus expression system using TK-biotin peptide as substrate incubated for 45 min by TR-FRET assay
Measurement: IC50 = 143.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 477.59, ALogP 3.02, HBA 7, HBD 4, PSA 115.04, QED 0.32
Compound (SMILES): O=C(NN/C(=N/S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)N1CCCC1)c1ccc(Cl)cc1
InChIKey: CRVWIGCXKLMHBL-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to human RANKL measured after 1 hr by fluorescence assay
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 623.08, ALogP 5.35, HBA 6, HBD 2, PSA 108.69, QED 0.18
Compound (SMILES): NCCc1cc2ccccc2o1
InChIKey: LPEGMOMWJPWYNX-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 161.2, ALogP 1.93, HBA 2, HBD 1, PSA 39.16, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WXARPUMZGIXGKS-CZVJXMOHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 3716.21
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCSc3nnc(-c4ccccc4)n3C)CC2)CC1
InChIKey: NCWGEGAYIHJRDE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.68, ALogP 4.97, HBA 7, HBD 0, PSA 46.42, QED 0.45
Compound (SMILES): Oc1ccc(COn2nnc3ccccc32)c2cccnc12
InChIKey: FEIXONKJUYDGKE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 292.3, ALogP 2.31, HBA 6, HBD 1, PSA 73.06, QED 0.63
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCSc1nc2ccccc2[nH]1
InChIKey: KOCWSQIJYKMFAN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 catalytic domain (446 to 789 residues) expressed in Escherichia coli BL21 cells using [3H]-cGMP as substrate after 15 mins by liquid scintillation analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 387.46, ALogP 4.49, HBA 4, HBD 1, PSA 66.06, QED 0.31
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)nc3n2)cc1Cl
InChIKey: AUKXRJLEMFVDHC-AWEZNQCLSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 473.96, ALogP 4.17, HBA 8, HBD 1, PSA 90.22, QED 0.59
Compound (SMILES): Cc1ccccc1C(=O)CN1C(=O)NC(C)(c2ccc(C#N)cc2)C1=O
InChIKey: KESHNRSJKFDKAS-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.37, ALogP 2.52, HBA 4, HBD 1, PSA 90.27, QED 0.68
Compound (SMILES): CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIKey: IAYHNWPUEMDPER-HSZRJFAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 513.59, ALogP 6.96, HBA 6, HBD 2, PSA 84.34, QED 0.22
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C1CCCCC1
InChIKey: OJCBLUGIJDOTFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.99, ALogP 1.78, HBA 7, HBD 2, PSA 149.7, QED 0.42
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(-c5nnn[nH]5)ccc4n3CCOC)ccc21
InChIKey: WGKATYUSGJAUQC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 437.51, ALogP 4.66, HBA 7, HBD 1, PSA 86.44, QED 0.41
Compound (SMILES): CC(C)(C)C1CCC(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)CC1.Cl
InChIKey: ORMRPTOZFKDFDZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 474.63, ALogP 4.02, HBA 6, HBD 2, PSA 112.49, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1ccc(NS(C)(=O)=O)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: HMWRGWCLFBYMFH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 417.92, ALogP 3.7, HBA 6, HBD 2, PSA 88.91, QED 0.68
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cnc(Cl)cc3s1)CCNC2
InChIKey: CVUDRVZSAWYXKU-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 452.01, ALogP 3.28, HBA 8, HBD 3, PSA 88.17, QED 0.36
Compound (SMILES): Cc1n[nH]c(C)c1C
InChIKey: HUVAAOZUPLEYBH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 215000 nM (pChEMBL 3.6700000762939453)
Descriptors: MW 110.16, ALogP 1.33, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): C=CC(=O)N[C@H]1CC[C@@H](n2nc(C#CCOc3ccccc3)c3c(N)ncnc32)CC1
InChIKey: JULHRRRSNATQJC-CALCHBBNSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length human N-terminal GST-fused BTK (2 to 659 residues) expressed in baculovirus expression system using biotin-labelled peptide as substrate measured after 50 mins by TR-FRET assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 416.49, ALogP 2.62, HBA 7, HBD 2, PSA 107.95, QED 0.49
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCC(=O)N[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: ZCOMFMRYPXTLQP-SRELYUFUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 654.93, ALogP 7.21, HBA 5, HBD 3, PSA 121.8, QED 0.14
Compound (SMILES): COCCNC(=O)c1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1
InChIKey: VBTBIMRZYRGYQU-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 501.68, ALogP 3.37, HBA 8, HBD 4, PSA 104.38, QED 0.32
Compound (SMILES): CCn1ccc2c(=O)[nH]c(-n3ncc(C(=O)N4CC5CC(C4)N5CC(F)(F)F)c3C)nc21
InChIKey: QGCBMXVNURAUES-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.44, ALogP 1.7, HBA 7, HBD 1, PSA 92.05, QED 0.65
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)C#Cc1ccccc1
InChIKey: SFJGIYVIEAZRDO-CVDCTZTESA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-fused PLD2 (unknown origin) expressed in HEK293 cells by cellular assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.53, ALogP 2.68, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)c(OC)c2)n1
InChIKey: NCHSGENTRQHGTO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal His-tagged ALK expressed in baculovirus expression system using polyGlu4:Tyr peptide as substrate incubated for 1 hr by kinase-Glo plus assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 591.07, ALogP 5.19, HBA 10, HBD 4, PSA 134.79, QED 0.2
Compound (SMILES): CC(C)OP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: GWFJYPOGGNSNNJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 479.25, ALogP 3.47, HBA 8, HBD 4, PSA 133.9, QED 0.11
Compound (SMILES): Cc1noc(C)c1-c1cc(-c2c(C)noc2C)c2cccnc2c1
InChIKey: FMFYPUWWJKSKRP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTRF assay
Measurement: IC50 = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.36, ALogP 4.78, HBA 5, HBD 0, PSA 64.95, QED 0.53
Compound (SMILES): COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIKey: OPUXIAHMXLNJDG-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 14654 nM (pChEMBL 4.829999923706055)
Descriptors: MW 487.55, ALogP 3.44, HBA 7, HBD 1, PSA 107.36, QED 0.51
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3cccnc3)c2c1
InChIKey: ZXVHYKHTAQEISS-YBFXNURJSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 292.34, ALogP 3.39, HBA 5, HBD 1, PSA 59.4, QED 0.59
Compound (SMILES): O/N=C1/c2ccccc2-c2nc3ccncc3nc21
InChIKey: DGYKSZOQVJDTRZ-AQTBWJFISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 248.25, ALogP 2.23, HBA 5, HBD 1, PSA 71.26, QED 0.38
Compound (SMILES): Brc1ccc(Cn2nnc3c(Br)cccc32)cn1
InChIKey: LXJOFXHFXKYJTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 368.03, ALogP 3.4, HBA 4, HBD 0, PSA 43.6, QED 0.65
Compound (SMILES): COc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)c1cc(C)on1
InChIKey: MKTVLQHXEKRYNO-GRYUFTJMSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome subunit beta-5i using Ac-ANW-AMC as substrate and measured every 30 secs for 30 mins by microtiter plate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.64, ALogP 2.66, HBA 7, HBD 3, PSA 142.87, QED 0.33
Compound (SMILES): Cc1c(C(=O)N2CCCN(CCC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZSHAFFZTZGZCFR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.43, ALogP 1.62, HBA 7, HBD 1, PSA 91.53, QED 0.67
Compound (SMILES): COCC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: VURRUFMIBIBVFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.63, ALogP 3.01, HBA 8, HBD 2, PSA 95.61, QED 0.4
Compound (SMILES): O=C(CC1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: ONIFKINOIPEIMC-LJAQVGFWSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 597.54, ALogP 5.95, HBA 4, HBD 2, PSA 95.94, QED 0.27
Compound (SMILES): Nc1nc(C(=O)Nc2cc(-c3cnc(OC4CCNCC4)nc3)ccc2Cl)co1
InChIKey: XRCGBJGLLLFZPH-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.85, ALogP 2.75, HBA 8, HBD 3, PSA 128.19, QED 0.58
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCN(C(=O)CCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c3cc(CNc4nnc(N)s4)ccc23)c1
InChIKey: UXGSPBCXZQWQHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 803.97, ALogP 4.97, HBA 12, HBD 4, PSA 198.64, QED 0.08
Compound (SMILES): COc1ccc(-c2cnc3sc(NCCc4ccc(S(N)(=O)=O)cc4)nn23)cn1
InChIKey: GJUSRFLZJGAEMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2611 nM (pChEMBL 5.579999923706055)
Descriptors: MW 430.52, ALogP 2.16, HBA 9, HBD 2, PSA 124.5, QED 0.46
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CC(=O)O)cc1
InChIKey: YRUAZZGWLPFYLO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 452.53, ALogP 4.93, HBA 5, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): COP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: ZRFDBYNFXGNBLV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 451.19, ALogP 2.69, HBA 8, HBD 4, PSA 133.9, QED 0.12
Compound (SMILES): O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccccc2F)c1
InChIKey: KXPKDOSCGGSHAH-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 340.35, ALogP 4.15, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1ccc(F)cc1
InChIKey: IESAJAZKMLPVIB-VXGBXAGGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of Estrogen ERalpha at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_226010)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.26, ALogP 3.47, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C[C@@H](C)N[C@H]2C
InChIKey: LEAHJAIHLLRHKK-BDAKNGLRSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.49, ALogP 3.97, HBA 6, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): Cc1c(C(=O)O)cnn1-c1nc2sccc2c(=O)[nH]1
InChIKey: FWIRAQMKTZXHNK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 276.28, ALogP 1.18, HBA 6, HBD 2, PSA 100.87, QED 0.73
Compound (SMILES): CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIKey: UDWAUOLZSLSJDW-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 456.68, ALogP 5.51, HBA 6, HBD 2, PSA 57.26, QED 0.47
Compound (SMILES): C[C@H]1/C=C/CC(=O)N[C@H](c2ccc(C(F)(F)F)cc2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccccc1
InChIKey: AZMYLSMWWGFLNW-ATZCZCKNSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 602.66, ALogP 5.92, HBA 3, HBD 4, PSA 103.09, QED 0.22
Compound (SMILES): c1cn(CCCCc2ccc(CCCCn3ccnc3)cc2)cn1
InChIKey: NIRORIVJTDRBBP-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.46, ALogP 4.13, HBA 4, HBD 0, PSA 35.64, QED 0.53
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)Cc1cc(F)c(/N=N\c2c(F)cc(C[N+](C)(C)CC#CCOC3=NOCC3)cc2F)c(F)c1.[Br-].[Br-]
InChIKey: JGURFMYKGKJPFD-VJZPTIJGSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in HEK293T cells co-expressing Galpha subunit and PLC-beta3 by split luciferase complementation assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 644.67, ALogP 5.32, HBA 8, HBD 0, PSA 86.36, QED 0.15
Compound (SMILES): COc1cccc(CN2CCC3(CC2)C(=O)N(c2ccc(-c4ccccc4)cc2)C(=O)N3c2ncccn2)n1
InChIKey: MGMVXZQIEOSRAU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha CODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 0, PSA 91.76, QED 0.34
Compound (SMILES): CN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCNC(=N)Nc3ccc4[nH]c5c(c4c3)C[C@@]3(O)[C@H]4Cc6ccc(O)c7c6[C@@]3(CCN4CC3CC3)[C@H]5O7)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: TUBZHZMUIIIANW-OOIQUDFMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from recombinant human KOR transiently expressed in HEK293 cell membranes measured after 60 mins
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1355.61
Compound (SMILES): Cc1cc(C)n(-c2nc(NN)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)n1
InChIKey: CBURLVUZHNXWGR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human full-length HSP90alpha by surface plasmon resonance analysis
Measurement: Kd = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.78, ALogP 3.38, HBA 8, HBD 3, PSA 106.57, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)C1C1=NC2c3ccccc3OC2S1
InChIKey: ZPIPRZGWVKZFAV-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 321.36, ALogP 3.29, HBA 5, HBD 0, PSA 55.73, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2F)no1
InChIKey: AVISKTSTUQBYGH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.4, ALogP 4.21, HBA 7, HBD 3, PSA 130.85, QED 0.46
Compound (SMILES): [N-]=[N+]=Nc1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1
InChIKey: ODBHHPZMWNXBNS-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 313.32, ALogP 5.56, HBA 3, HBD 0, PSA 78.97, QED 0.21
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: VSMMUEWROAQZNS-IYARVYRRSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 484.61, ALogP 5.13, HBA 9, HBD 4, PSA 126.8, QED 0.3
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Cc3ccccc3)CC[C@@H](O)[C@@H]2C1
InChIKey: XWRWYXWWPIDXJT-WEWMWRJBSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human full length LRH1 transfected in human HeLa cells incubated for 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.57, ALogP 6.81, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(Cl)ccc34)C(=O)NC2=O)c2cccnc21
InChIKey: APQLXQAVTANNKC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 485.94, ALogP 3.43, HBA 8, HBD 1, PSA 99.63, QED 0.37
Compound (SMILES): Nc1nc2ccc(Sc3cccc(Cl)c3Cl)nc2[nH]1
InChIKey: CYJMENLWUXOKNT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 311.2, ALogP 4, HBA 4, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): CCC(O)c1cn(C[C@H]2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)nn1.Cl
InChIKey: HELWZDXEUBAMLL-FPAAUTJVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 615.78, ALogP 2.88, HBA 8, HBD 4, PSA 141.48, QED 0.25
Compound (SMILES): C/C=C/c1ccc(N2C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC2=O)cc1
InChIKey: ZZXOOBXYXWZTDX-PCLVQLBSSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 382.44, ALogP 1.74, HBA 6, HBD 2, PSA 113.01, QED 0.57
Compound (SMILES): CC(C)CC(N)c1nc2ccccc2[nH]1
InChIKey: NZXOCEISVOCBCD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 = 100.2 nM (pChEMBL 7)
Descriptors: MW 203.29, ALogP 2.61, HBA 2, HBD 2, PSA 54.7, QED 0.81
Compound (SMILES): COc1cnc(OC)c(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)c1
InChIKey: ZCVOKXSJKIJDQO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp electrophysiology assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 614.51, ALogP 5.54, HBA 8, HBD 1, PSA 86.17, QED 0.24
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OCC(F)(F)F)c2)o1
InChIKey: AHGLJHZENXRHON-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 499.49, ALogP 3.74, HBA 6, HBD 3, PSA 121.11, QED 0.12