lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2ccoc2)c2c(N)ncnc21
InChIKey: OENKMKXHMDTMBS-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 PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.9, ALogP 4.67, HBA 9, HBD 1, PSA 113.47, QED 0.41
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(Cl)cc3cccnc23)cn1
InChIKey: KUTIZSYCMUPREI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 440.98, ALogP 4.85, HBA 6, HBD 2, PSA 83.04, QED 0.47
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCC(O)CC3)nc2N1C1CCCC1
InChIKey: BLOOVKYIUMFKLC-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 563.7, ALogP 3.08, HBA 9, HBD 2, PSA 114.37, QED 0.52
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3ccc(C)cn3)CC2)cc1
InChIKey: MZTMVBGFOUNCRM-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.54, ALogP 4.53, HBA 4, HBD 0, PSA 28.6, QED 0.69
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C(=O)NCCCCCNC(=O)c2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)cc1)C(C)(C)C
InChIKey: QEXBZYPWIKQOGU-PZVNJASESA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1032.24
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(P(=O)([O-])O)cc2P(=O)([O-])O)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(P(=O)([O-])O)cc4P(=O)([O-])O)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+]
InChIKey: OCRMEBUHBDKBFT-UHFFFAOYSA-J
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35625
Assay: Binding affinity to FLAG-tagged human TIMP3 expressed in HEK293 cells assessed as dissociation constant
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 1036.71
Compound (SMILES): O=C1C(NC2CCc3ccccc32)=C(Cl)C(=O)c2ncccc21
InChIKey: BIXZPCJMZXGTTI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 324.77, ALogP 3.19, HBA 4, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): Cc1ncccc1Cc1noc(=O)n1CC1CCC(F)(F)CC1
InChIKey: JSCDLXAMMSDHBR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.34, ALogP 2.96, HBA 5, HBD 0, PSA 60.92, QED 0.87
Compound (SMILES): N/C(=N\c1ccccn1)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: AZXSRIPURQKDGN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 183.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 443.34, ALogP 3.2, HBA 6, HBD 2, PSA 109.55, QED 0.47
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CC1CC1
InChIKey: CSVGMYCFGNUKIP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.91, ALogP 5.08, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): CC(C)(C)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: CXPXHYGLEQXCDV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 266.34, ALogP 4.41, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc21
InChIKey: AKCIEJKJISHFRA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 29.83 nM (pChEMBL 7.53000020980835)
Descriptors: MW 430.46, ALogP 2.32, HBA 7, HBD 3, PSA 113.24, QED 0.58
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(SC(F)(F)F)cc2)cc1
InChIKey: IERPVQCKNSSACL-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 602.54, ALogP 7.12, HBA 6, HBD 2, PSA 104.22, QED 0.15
Compound (SMILES): CN1CCN(CCOc2ccn3c(-c4cncc(NCc5ccc(N6CCCC6)nc5)c4)cnc3c2)CC1
InChIKey: NSRKLSZWKSIWGY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human KIT V654A mutant using polyGT and ATP as substrate preincubated for 20 mins followed by substrate addition and measured after 240 mins by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.66, ALogP 3.63, HBA 9, HBD 1, PSA 74.06, QED 0.36
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(F)cc2C)s1
InChIKey: FBGUWTKLDCHWSD-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.4, ALogP 3.62, HBA 6, HBD 1, PSA 77, QED 0.77
Compound (SMILES): O=C(c1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1)N1CCOCC1
InChIKey: ZPXJWJREDYVKJD-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 525.62, ALogP 2.88, HBA 9, HBD 2, PSA 118.26, QED 0.32
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCCN3CCOCC3)CC2)n1
InChIKey: SLKHTDAZVSRSNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 634.78, ALogP 3.07, HBA 12, HBD 0, PSA 84.25, QED 0.34
Compound (SMILES): CCNC(=O)c1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: KAXUGCPZAAWMRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 488.55, ALogP 5.79, HBA 7, HBD 2, PSA 123.72, QED 0.34
Compound (SMILES): O=S(=O)(Oc1ccc(Cl)cc1)C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1
InChIKey: IWNHGVGCQLJRMG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 521.98, ALogP 4.49, HBA 8, HBD 1, PSA 103.54, QED 0.37
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1c(Br)cccc1OC
InChIKey: DKGRULUNCHTQJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 312.8 nM (pChEMBL 6.5)
Descriptors: MW 507.34, ALogP 4.48, HBA 7, HBD 2, PSA 116.95, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C1CCN(CCCOc2cc(=O)oc3cc(-c4ccc(F)cc4)ccc23)CC1
InChIKey: XQKUGYXGCHDLCT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 4552 nM (pChEMBL 5.340000152587891)
Descriptors: MW 500.61, ALogP 5.96, HBA 5, HBD 0, PSA 45.92, QED 0.21
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCC(=O)N3CCOCC3)CC2)n1
InChIKey: BRNCLSYLICSNRO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 648.76, ALogP 2.6, HBA 12, HBD 0, PSA 101.32, QED 0.35
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CC(Nc1cnc(C(=O)O)cc1C(=O)O)c1ccccc1
InChIKey: ATJAYPPEKUTPIB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli using HIF-alpha- CODD 558 to 574 residues) by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.29, ALogP 2.65, HBA 4, HBD 3, PSA 99.52, QED 0.78
Compound (SMILES): NC(=O)CNC(=O)c1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: KXFUPXHFYZQBOH-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.35, ALogP 2.55, HBA 6, HBD 2, PSA 120.34, QED 0.61
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(Br)cc1)CCC2)c1cc(Cl)cc(Cl)c1
InChIKey: XECMMVJCMYEGKF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 451.15, ALogP 5.68, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): COc1cccc(CNC(=O)c2csc(-c3nnn(Cc4ccc(-c5nnc(C)o5)cc4)n3)c2)c1
InChIKey: BSVCEHMLALCREB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.55, ALogP 3.75, HBA 10, HBD 1, PSA 120.85, QED 0.35
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccc(O)cc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: ZZFOPDXXVBGARF-CZEFNJPISA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 365.31, ALogP 2.26, HBA 5, HBD 5, PSA 139.3, QED 0.45
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(NC[C@H]4CCCN4)nc4ccccc4c32)c1
InChIKey: VXOYXYHMMMZHQB-GMUIIQOCSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 390.92, ALogP 5.06, HBA 4, HBD 2, PSA 41.88, QED 0.5
Compound (SMILES): O=C(C1CC1)N1CCC[C@H](Nc2nccc(-n3c(-c4ccc5c(c4)OCCO5)nc4cc(O)c(O)cc43)n2)C1
InChIKey: IGZDNHCOKONAHO-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as incorporation of 33P-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.57, ALogP 3.48, HBA 10, HBD 3, PSA 134.86, QED 0.33
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(F)c(C(F)(F)F)c2)s1
InChIKey: GZZFHHYVRWRRRG-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 412.37, ALogP 4.33, HBA 6, HBD 1, PSA 77, QED 0.65
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCc2ccccc2C2CC2)cn1
InChIKey: JUYCLGIITHNPEH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli using HIF-alpha- CODD 558 to 574 residues) by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.33, ALogP 2.97, HBA 4, HBD 3, PSA 99.52, QED 0.76
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1nccc(-c2noc(C)n2)c1OC
InChIKey: INAOWDGXBVQDDV-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 424.42, ALogP 1.69, HBA 10, HBD 3, PSA 157.05, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1N1CCOCC1
InChIKey: VLNYGSWDZCGZKY-CCLHPLFOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.69, ALogP 5.7, HBA 9, HBD 3, PSA 120.95, QED 0.27
Compound (SMILES): c1ccc(Oc2ccc(Nc3nc(Oc4cccc5ccccc45)nc4c3ncn4C3CCCCC3)cc2)cc1
InChIKey: YYZSNHOHSRSXCF-UHFFFAOYSA-N
Target: Secretin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47872
Assay: Positive allosteric modulation of SCTR (unknown origin) overexpressed in CHO cells assessed as potentiation of SCT-induced cAMP production by measuring secretin EC50 at 100 uM incubated for 20 mins by Lance cAMP assay
Measurement: EC50 = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 527.63, ALogP 8.81, HBA 7, HBD 1, PSA 74.09, QED 0.22
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NCc4ccccc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: VZRLBUJXKJBRFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 562.07, ALogP 6.27, HBA 7, HBD 2, PSA 97.84, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nc(-c3cccc(Cl)c3)ccc2=O)cc1
InChIKey: ZRSQTAOULPTOLO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 430.9, ALogP 4.45, HBA 5, HBD 2, PSA 90.01, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(SC(C)C)c(C#N)c2)[se]c1C(=O)O
InChIKey: JXWZPOXVTBYQLO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO using xanthine as substrate assessed as decrease in uric acid level measured after 30 mins by microplate reader analysis
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 365.32
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)c1ccc[n+]([O-])c1
InChIKey: IEJNQGCZRYZROZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 261.71, ALogP 2.79, HBA 2, HBD 0, PSA 44.01, QED 0.48
Compound (SMILES): Cc1cc(-c2cc(Cl)ncc2OC(F)F)c(C(=O)Nc2nnc(O[C@H]3CC[C@](C)(O)CC3)s2)cn1
InChIKey: BXXFGSUEVFQGFZ-ZCNVGUKTSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 525.97, ALogP 4.88, HBA 9, HBD 2, PSA 119.35, QED 0.42
Compound (SMILES): CC(=O)Nc1c(Cl)c(Cl)cc2c1nc(NC(C)C)n2C1CCN(c2ccc(C3(C#N)CCCC3)cc2)CC1
InChIKey: MNYANAJGHLDRRH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at TRPV4 (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of GSK1016790A induced Ca2+ influx by calcium imaging method
Measurement: IC50 = 37.96 nM (pChEMBL 7.420000076293945)
Descriptors: MW 553.54, ALogP 7.3, HBA 6, HBD 2, PSA 85.98, QED 0.33
Compound (SMILES): COc1c(OC(C)C)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: HPGBUDLNSOQRLT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 541.64, ALogP 7.41, HBA 7, HBD 0, PSA 80.02, QED 0.17
Compound (SMILES): CCOc1ccc(-c2n/c(=N\C)sn2-c2ccc(F)cc2)cc1
InChIKey: ZFRQCQMWTYHBSB-HTXNQAPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells using fluorogenic MCA-AVLQSGFR-Lys (Dnp)-Lys-NH2 substrate preincubated for 10 mins followed by substrate addition measured for 3.5 mins by FRET assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 329.4, ALogP 3.67, HBA 5, HBD 0, PSA 39.41, QED 0.73
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCCN3CCOCC3)c(=O)c2cc1F
InChIKey: NBJPEFLIGZKJIV-SDNWHVSQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Displacement of thiazole orange from His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as decrease in fluorescence intensity by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.76, ALogP 5.7, HBA 7, HBD 1, PSA 62.63, QED 0.25
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2ccc(F)cc2F)c1C1CC1
InChIKey: DFUOHTFWIODCDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.45, ALogP 4.02, HBA 5, HBD 1, PSA 64.09, QED 0.59
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc([N+](=O)[O-])ccc3N2C(=O)CCl)cc1
InChIKey: OTEYMAKSLGYRHS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 469.93, ALogP 4.99, HBA 6, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Cl)cnc3[nH]c(-c4cc(C)n(-c5cccc(C(=O)N6CCOCC6)c5)c4C)nc23)C1
InChIKey: VKVODUVMGQDQHC-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 by ATP-competitive binding assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 612.16, ALogP 3.99, HBA 8, HBD 2, PSA 125.45, QED 0.32
Compound (SMILES): Cc1c(N2CCc3cnc(Nc4ccc(Cn5cccn5)cc4)nc3C2)cnc2c1NCCO2
InChIKey: NBGFBZKYWPRRKI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells preincubated for 15 mins followed by MBP and ATP addition measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 454.54, ALogP 3.54, HBA 9, HBD 2, PSA 93.02, QED 0.47
Compound (SMILES): O=C(CCc1cc(-c2c(F)cc(F)cc2F)[nH]c1-c1ccc(Cl)cc1)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: KPDKCTVQTRUWMR-GCJKJVERSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of wild type APOL1 containing G0 in human U2OS cells incubated for 80 mins by thallium flux based FLIPR assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 477.87, ALogP 3.33, HBA 3, HBD 4, PSA 94.22, QED 0.44
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: GVQKBCIHCDKRGM-BEIQVZPUSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to human ROR1 expressed in HEK293 cells by cell based assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1613.9
Compound (SMILES): O=C(CCCNc1cc(N2CCN(c3ccc(F)cc3)CC2)nc(-c2ccccn2)n1)NO
InChIKey: FINJKWBVDVDIEV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.51, ALogP 2.7, HBA 8, HBD 3, PSA 106.51, QED 0.27
Compound (SMILES): O=C(O)Cc1cccc(N2CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)c1
InChIKey: AKHMFNURPYMCDH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.41, ALogP 6.34, HBA 5, HBD 1, PSA 75.8, QED 0.39
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)oc2ccccc12
InChIKey: MAKPOVQXRPESOW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 523.51, ALogP 5.83, HBA 7, HBD 1, PSA 85.42, QED 0.25
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccccc2OCc2cccc(C(=O)NCCN)c2)cc1F.Cl
InChIKey: VIWQUKXNLBSQTR-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.45, ALogP 2.98, HBA 4, HBD 4, PSA 109.24, QED 0.46
Compound (SMILES): CCC(=O)N(CCCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: FVUBLAPDLPXPIT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 = 632.8 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.48, ALogP 3.04, HBA 4, HBD 0, PSA 39.68, QED 0.77
Compound (SMILES): O=C(Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: JJTYAFJHYHDSEI-IXLFXIALSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 419.54, ALogP 5.48, HBA 2, HBD 2, PSA 44.37, QED 0.69
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccc(Oc4c(F)c(F)c(F)c(F)c4F)cc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: DFXOCZXITZRIFY-CZEFNJPISA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 531.36, ALogP 5.04, HBA 5, HBD 4, PSA 128.3, QED 0.12
Compound (SMILES): COc1ccc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)c(F)c1
InChIKey: IXDHTUGNDUYYLZ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.4, ALogP 3.32, HBA 7, HBD 1, PSA 86.23, QED 0.74
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)N(Cc1cccc(Cl)c1)/C(=C/C(C)=O)S2
InChIKey: JWVOABVUSMHWDB-OYKKKHCWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 473.04, ALogP 6.94, HBA 5, HBD 1, PSA 58.64, QED 0.3
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccnc(Cl)c2)c(C(F)(F)F)c1
InChIKey: NUUUDNLKLWERAI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 343.73, ALogP 5, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCc4cccc(OCc5c(-c6ccccc6)no[n+]5[O-])c4)c4ncnc(N)c34)ccc2o1
InChIKey: RYRFFDYBEOCXGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 337.4 nM (pChEMBL 6.46999979019165)
Descriptors: MW 633.63, ALogP 4.19, HBA 14, HBD 2, PSA 210.17, QED 0.15
Compound (SMILES): COc1cccc(CC2NC(=O)CCN(Cc3ccccc3)C2=O)c1I
InChIKey: FWAGFVSDMHWOGC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.3, ALogP 2.76, HBA 3, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc3[nH]c(CN4CCCCC4)nc3c2)cc1
InChIKey: UVAMTJLXRMVTBI-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal ENL YEATS domain (unknown origin) (M1 to A148 residues) using biotinylated peptide as substrate by alpha screen assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.46, ALogP 3.59, HBA 5, HBD 2, PSA 87.32, QED 0.65
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCc2ccc(C(=O)NCCN)cc2)c(Cl)c1Cl.Cl.Cl
InChIKey: ZPPKVVJWEDPJBP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 504.37, ALogP 3.25, HBA 5, HBD 5, PSA 152.33, QED 0.3
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccccc1
InChIKey: OXTUQZXBPQURBX-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 313.38, ALogP 2.34, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CC(C)[C@H](NC(=O)c1ncccn1)C(=O)Nc1nccs1
InChIKey: HNAKHALRQGUPRO-VIFPVBQESA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.36, ALogP 1.33, HBA 6, HBD 2, PSA 96.87, QED 0.87
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: WJROXZDPQLMOHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.78, ALogP 2.87, HBA 9, HBD 2, PSA 155, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4c(c3)OCO4)c2)cc1
InChIKey: OIHPQQOCNSYVCD-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.45, ALogP 4.42, HBA 4, HBD 2, PSA 84.86, QED 0.58
Compound (SMILES): C[C@H]1CCN1c1nc(N2CCC3(CC3C(=O)O)C2)cc(C(F)(F)F)c1C#N
InChIKey: YRSBUZLTZUYORO-ITNLDZRZSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-C expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 108.32 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.37, ALogP 2.87, HBA 5, HBD 1, PSA 80.46, QED 0.87
Compound (SMILES): C[C@](O)(Cn1c2ccccc2c2ccccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: JZKWHLNEWAOASP-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 403.87, ALogP 4.71, HBA 4, HBD 2, PSA 78.05, QED 0.52
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(Cl)o2)C1
InChIKey: RDIXPULHZOJKDO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 504.91, ALogP 3.81, HBA 7, HBD 1, PSA 109.91, QED 0.4
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SC2=C(c3ccc(O)cc3O)C(=O)c3c(O)cccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: LTEBXJABOGQTMD-PLOQDKEESA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 644.61, ALogP 2.41, HBA 15, HBD 3, PSA 209.26, QED 0.28
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCc4cn(-c5ccc(I)cc5)nn4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: WXBLIKQCDJREQW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 6575 nM (pChEMBL 5.179999828338623)
Descriptors: MW 661.51, ALogP 6.66, HBA 7, HBD 1, PSA 90.52, QED 0.2
Compound (SMILES): COc1ccc(Nc2nc(=O)c3onc(C)c3n2Cc2ccc(F)c(F)c2)c(C)c1
InChIKey: WKLHDAAWEDTBDV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 412.4, ALogP 4.08, HBA 7, HBD 1, PSA 82.18, QED 0.53
Compound (SMILES): Cn1ncc2c(OC(C)(C)C)nc(NCC(N)c3ccccc3)nc21
InChIKey: AKBHMZVADNCTQL-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 340.43, ALogP 2.65, HBA 7, HBD 2, PSA 90.88, QED 0.74
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(-c2ccccc2)cc1
InChIKey: DHLZLKOYNXQHSK-RYCFQHDISA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 768.82, ALogP 6.44, HBA 6, HBD 3, PSA 147.56, QED 0.15
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1cccc(F)c1)Nc1nccs1
InChIKey: FJDDTRAYXWYLQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.5, ALogP 2.76, HBA 9, HBD 1, PSA 102.66, QED 0.35
Compound (SMILES): C[n+]1ccc(I)cc1
InChIKey: CMNPLPHOVMUCLQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 220.03, ALogP 1.12, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): C[C@@H]1CC[C@@H]([C@@](C)(O)CN2CCC(Cc3ccccc3)CC2)[C@@H](O)C1
InChIKey: FVPJVVCEMRSGLC-GFRNBQLOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 345.53, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc5ncsc5c4)n3)nc2)CC1
InChIKey: ARVOYFSJPHDRFK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.58, ALogP 4.06, HBA 8, HBD 1, PSA 87.14, QED 0.48
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(OCCCCCCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
InChIKey: YLTIAQHQEZGHPJ-DHIUTWEWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.66, ALogP 6.19, HBA 4, HBD 0, PSA 59.08, QED 0.36
Compound (SMILES): O=C(O)Cc1ccc(N2CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1
InChIKey: CGVYECYYGJMRFV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 501.41, ALogP 6.34, HBA 5, HBD 1, PSA 75.8, QED 0.39
Compound (SMILES): O=C1c2[nH]nc(-c3cc(Oc4ccccc4)cc4[nH]c(=O)oc34)c2C(c2ccc(F)cc2)N1CC(F)(F)F
InChIKey: TVBDORNFNAXDNB-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 524.43, ALogP 5.55, HBA 5, HBD 2, PSA 104.22, QED 0.29
Compound (SMILES): C[C@](O)(Cc1nc2cc(F)c(F)cc2[nH]1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: ZEMBTHQRHPHGDC-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 424.33, ALogP 3.66, HBA 4, HBD 3, PSA 101.8, QED 0.56
Compound (SMILES): C=CS(=O)(=O)N1CCC(N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: HTEPYTCFINNBOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 515.6, ALogP 4.28, HBA 8, HBD 2, PSA 115.81, QED 0.39
Compound (SMILES): NCCc1cccc(OCC2CCCCC2)c1
InChIKey: JIWLLTAILCKERB-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine microsomes assessed as reduction on 11-cis-retinol production incubated for 1 hr by HPLC analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 233.35, ALogP 3.15, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CS(=O)(=O)N1CCOc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc21
InChIKey: RDRCDECEAGIASX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 105.92 nM (pChEMBL 6.96999979019165)
Descriptors: MW 446.46, ALogP 2.16, HBA 8, HBD 3, PSA 122.47, QED 0.55
Compound (SMILES): COc1nc(-c2cccc(-c3cccc(-c4nnc(Nc5cccc(CNCCO)c5)o4)c3C)c2C)ccc1CNCCO
InChIKey: KJAAOFYRWMEZJC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 594.72, ALogP 5, HBA 10, HBD 5, PSA 137.59, QED 0.11
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Cc2c(O)cccc21
InChIKey: JXTXSXXNWUNVNR-UXBLZVDNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of C-terminal His-tagged truncated form of human tyrosinase (1 to 456 residues) expressed in HEK293T cells using L-DOPA as substrate assessed as inhibition constant incubated for 1 hr by microplate reader analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 268.27, ALogP 2.63, HBA 4, HBD 3, PSA 77.76, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(=O)NO)cc1
InChIKey: JUIHREVFVXLZPR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human MDA-MB-231 cells assessed as downregulation of c-Myc protein level incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 448.53, ALogP 3.87, HBA 8, HBD 4, PSA 111.64, QED 0.29
Compound (SMILES): Cc1ncc(-c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)s1
InChIKey: LXZQCEALYSFOSC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 380.43, ALogP 2.41, HBA 6, HBD 1, PSA 106.25, QED 0.7
Compound (SMILES): Cl.O=C(NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: MHLGMKQAPGWQBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellmans method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 495.99, ALogP 5.52, HBA 7, HBD 2, PSA 110.05, QED 0.2
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCN)cc1
InChIKey: CECLEVMUONUNCB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 416.53, ALogP 3.84, HBA 6, HBD 3, PSA 111.85, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccc(Cl)cc3n2C1c1cocn1
InChIKey: QOCQFOCMVHSYSL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by competitive binding assay
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 358.79, ALogP 3.53, HBA 7, HBD 1, PSA 82.18, QED 0.72
Compound (SMILES): Cc1cnc(Nc2ccc(OCC(=O)NO)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: ZBIPQDSSOLFVRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 500.58, ALogP 3.23, HBA 9, HBD 5, PSA 154.57, QED 0.22
Compound (SMILES): Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(N(C)C)ccc2n1
InChIKey: UDSLBGUBQKXQQC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.51, ALogP 5.34, HBA 4, HBD 1, PSA 31.4, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3C(F)(F)F)[nH]c(=O)c2-c2nnn[nH]2)cc1
InChIKey: APPUAOJWGRPUFE-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 523.44, ALogP 5.94, HBA 5, HBD 2, PSA 96.55, QED 0.23
Compound (SMILES): COC[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
InChIKey: OPJPZRUHVUFNAY-XMMPIXPASA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of human recombinant NSD1 incubated for 2 hrs by AlphaLISA method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.52, ALogP 2.74, HBA 9, HBD 2, PSA 121, QED 0.43
Compound (SMILES): C[C@H]1CCN1c1nc(N2CC[C@H](CCC(=O)O)C2)c2c(n1)C(F)(F)CC2
InChIKey: AIYUIFPRCKEHOE-RYUDHWBXSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-C expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 35.12 nM (pChEMBL 7.449999809265137)
Descriptors: MW 366.41, ALogP 2.8, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3ccccc3)CC2)cc1
InChIKey: CREUWGITZLTZDV-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 352.52, ALogP 4.82, HBA 3, HBD 0, PSA 15.71, QED 0.68