lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5cccnc5)cc24)CCCCC3)C1
InChIKey: QGEOXZBYCVOQPZ-FERBBOLQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 358.49, ALogP 4.1, HBA 4, HBD 1, PSA 55.04, QED 0.7
Compound (SMILES): CN1C(=O)CCCCCCCCCC[C@@H](C(=O)NCc2ccccc2F)NC(=O)C1CC(=O)N1CCC[C@@H]1c1ccccc1
InChIKey: DEMCPPHSNLJNTG-RLZXXUCQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.78, ALogP 5.42, HBA 4, HBD 2, PSA 98.82, QED 0.46
Compound (SMILES): CCC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)cc1
InChIKey: MUOSXFJUNLJUND-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.58, ALogP 4.17, HBA 7, HBD 3, PSA 102.07, QED 0.39
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3OC)c3cc[nH]c3n1)CN(C)CC2
InChIKey: VVQNVWAHPADJAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 430.51, ALogP 4.45, HBA 7, HBD 3, PSA 87.33, QED 0.42
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)Oc1cccc2nn(-c3cc(N)ncn3)cc12
InChIKey: XJHNDUGHFDIXDU-CLAHSXSESA-N
Target: threonine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8IIA4
Assay: Inhibition of 6xHis-tag recombinant Plasmodium falciparum threonyl tRNA synthetase expressed in Escherichia using L-threonine and total tRNA by luminescence based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 407.41, ALogP -1.15, HBA 11, HBD 4, PSA 188.34, QED 0.39
Compound (SMILES): O=C(NCCO)c1ccc(COc2cccc(OCc3ccccc3)c2)cc1
InChIKey: YYGPFROMPLGBMY-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin) using D-Sph as substrate incubated for 40 mins by ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 35650 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.44, ALogP 3.57, HBA 4, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): CN1CCN(CCNC(=O)c2cc(-c3ccc4ccccc4c3)nc3c2cnn3-c2ccccc2)CC1
InChIKey: WFWPZTUQBCWFTE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 490.61, ALogP 4.22, HBA 6, HBD 1, PSA 66.29, QED 0.39
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1cc(Oc2ccc(F)cc2)cc(C(F)(F)F)c1
InChIKey: XYUGOXHDANCDDD-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 588.46, ALogP 6.66, HBA 5, HBD 2, PSA 104.22, QED 0.22
Compound (SMILES): Cc1cc(-n2c(-c3ccccc3)nc3cc(O)c(O)c(O)c3c2=O)ccc1F
InChIKey: LTJSOMARXLSDFD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 378.36, ALogP 3.62, HBA 6, HBD 3, PSA 95.58, QED 0.46
Compound (SMILES): Cc1cccc2c(-c3ncc4c(n3)N3CCOC[C@@]3(C)C(=O)N4C3CCOCC3)c[nH]c12
InChIKey: GBZWWXBLAZUCRP-DEOSSOPVSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.51, ALogP 3.05, HBA 6, HBD 1, PSA 83.58, QED 0.67
Compound (SMILES): CC1(C)c2[nH]c3ccc(C(F)(F)F)cc3c2C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: CACNAGBENJRSSL-JLMHELTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein tyrosine phosphatase 1B (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 609.77, ALogP 9.27, HBA 2, HBD 2, PSA 70.16, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)cc1
InChIKey: FMVYKXZPFRGNJG-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal His-tagged Zika virus NS2B protease (46 to 99 residues)/NS3 protease (1 to 187 residues) expressed in Escherichia coli Rosetta2(DE3) cells using Boc-Gly-Arg-Arg-AMC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 10 mins by fluorescence based analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 439.52, ALogP 4.36, HBA 6, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): C[C@@H](Nc1ccc(-c2cncc(C3CC3)c2)cn1)c1ccc(F)cc1
InChIKey: NGLJJVDGWABSHM-CQSZACIVSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 333.41, ALogP 5.33, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2c3ccccc3nn2Cc2ccc(F)cc2)cc1
InChIKey: QMTDALVWNNHLPT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) by GloSensor cAMP assay
Measurement: IC50 = 3106 nM (pChEMBL 5.510000228881836)
Descriptors: MW 389.39, ALogP 4.17, HBA 4, HBD 2, PSA 84.22, QED 0.54
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NC4CCCCC4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: XZJHYNMIHBWFCD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 7.09 nM (pChEMBL 8.149999618530273)
Descriptors: MW 554.09, ALogP 6.4, HBA 7, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): Clc1ccc(C(c2cc3ccccc3o2)n2cnnn2)cc1
InChIKey: CKFNKPAKWVNVLT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2999.16 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.74, ALogP 3.71, HBA 5, HBD 0, PSA 56.74, QED 0.58
Compound (SMILES): N#Cc1ccc2c(c1)CC1(CCN(c3cnc4c(N5CCCc6ncccc65)n[nH]c4n3)CC1)[C@@H]2N
InChIKey: LLVWDQNYVLIFIM-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 477.58, ALogP 3.55, HBA 8, HBD 2, PSA 123.64, QED 0.45
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccccc2)n1
InChIKey: QWJULXPIBCHMDX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 367.41, ALogP 4.53, HBA 5, HBD 2, PSA 79.8, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4cccc(N)c4)c3c2)cc1
InChIKey: KGOVFZBXGOPREQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 414.51, ALogP 3.96, HBA 5, HBD 3, PSA 88.21, QED 0.42
Compound (SMILES): Cc1cnc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)s1
InChIKey: PKAJGYPYHIATQR-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.54, ALogP 2.92, HBA 9, HBD 1, PSA 102.66, QED 0.35
Compound (SMILES): O=C(CCCCCNC(=O)C(Cl)Cl)Nc1ccc([As]2SCCCS2)cc1
InChIKey: PXXYVYATHKCHQK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 497.35
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: DINCRWLXSQGFFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 117.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 498.67, ALogP 5.36, HBA 4, HBD 2, PSA 74.33, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2ccnn(-c3ccccc3)c2=O)cc1
InChIKey: OZOFTINWBPTHFB-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 = 153.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 411.47, ALogP 3.68, HBA 6, HBD 3, PSA 102.04, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)NCCCCOc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)n2)cc1
InChIKey: VFUJAWITIWCIGE-FQEVSTJZSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 501.54, ALogP 3.09, HBA 7, HBD 4, PSA 164.15, QED 0.32
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2c(OC)cnc(C)c2F)s1
InChIKey: KUVPABAENXEFFU-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 389.41, ALogP 3.02, HBA 8, HBD 1, PSA 99.12, QED 0.72
Compound (SMILES): O=C1NC(N[C@H]2CCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ACOQCSBMVFAWQV-IUIMMGEKSA-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 314.37, ALogP 1.5, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): Cc1[nH]c(C(=O)N(C)c2nc3c(OCc4ccccc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: YLLRVJLIPUHTFM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 490.37, ALogP 5.79, HBA 5, HBD 2, PSA 95.52, QED 0.36
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNCCO)cc3Cl)ncnc12
InChIKey: YOMLWOBRZNFUMY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 37.68 nM (pChEMBL 7.420000076293945)
Descriptors: MW 895.84, ALogP 9.35, HBA 12, HBD 4, PSA 174.8, QED 0.05
Compound (SMILES): CCCCCNc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MUPGKVJERVDPBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by radioligand competition binding assay
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 340.51, ALogP 4.99, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): COc1ccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: QZZHYZMBAUORBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 126.47 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.61, ALogP 4.75, HBA 5, HBD 1, PSA 53.52, QED 0.42
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(-c3ccncc3)cc21
InChIKey: BRUOYOWEFPIZSQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.55, ALogP 3.3, HBA 4, HBD 1, PSA 67.23, QED 0.63
Compound (SMILES): CCCCn1ncc2c(C(=O)Nc3ccc4nn(C)cc4c3)cc(C3CC3)nc21
InChIKey: UXPZZNWECSIFIC-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 4.25, HBA 6, HBD 1, PSA 77.63, QED 0.54
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2scc(-c3ccc(Cl)cc3)c2c1=O
InChIKey: DMBWJIZQBDACPO-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 557.12, ALogP 5.34, HBA 8, HBD 2, PSA 107.08, QED 0.17
Compound (SMILES): CN1CCN(CCCOc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)CC1
InChIKey: MPOTUJCVTOGIHL-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 442.47, ALogP 2.3, HBA 9, HBD 4, PSA 126.84, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: YYCIWYLEVGCTIA-QHHAFSJGSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 440.41, ALogP 2.88, HBA 5, HBD 1, PSA 87.76, QED 0.63
Compound (SMILES): CC1(c2nn(-c3ccccc3)c3nc(C(=O)O)cc(-c4ccc(N5CCOCC5)cc4)c23)COC1
InChIKey: LTNUTMRLNACBEF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 1614 nM (pChEMBL 5.789999961853027)
Descriptors: MW 470.53, ALogP 3.91, HBA 7, HBD 1, PSA 89.71, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc2c1N(C)Cc1nn(CC)nc1-2
InChIKey: YZAWRNQDLYPVML-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue IL-23 cells pretreated for 60 mins followed by IL-23 stimulation for 22 to 24 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 446.52, ALogP 3.39, HBA 9, HBD 2, PSA 117.93, QED 0.53
Compound (SMILES): O=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)c3nnc(C(c4ccccc4)C4CC4)[nH]3)C2)O1
InChIKey: KZQMSZYVOYGZGO-LYIYLXCWSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Acetyl-K- P-R-AFC substrate by fluorescence based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 495.94, ALogP 4.83, HBA 5, HBD 2, PSA 100.21, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(Sc2c[nH]c3c(=O)[nH]cnc23)c(/C=C/P(=O)([O-])[O-])c1.[Na+].[Na+]
InChIKey: IVNSAEBFNNPXFX-TXOOBNKBSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 407.39, ALogP 3.34, HBA 5, HBD 4, PSA 128.3, QED 0.46
Compound (SMILES): COc1ccc2cc(-c3nc4ccc(OC)cc4s3)c(=O)oc2c1
InChIKey: CSDZOCTYZUOIAQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 339.37, ALogP 4.09, HBA 6, HBD 0, PSA 61.56, QED 0.53
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)c2ccc(F)cc2)cc1F
InChIKey: YXTOTLJCIOXCOW-SAIXKJTDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH incubated for 30 mins
Measurement: IC50 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.35, ALogP 4.82, HBA 5, HBD 2, PSA 99.42, QED 0.21
Compound (SMILES): CSc1ccc(Nc2ncnc3sc(-c4c(C)noc4C)cc23)cc1
InChIKey: KBLKLRRKBUIMEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.49, ALogP 5.43, HBA 7, HBD 1, PSA 63.84, QED 0.48
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4ncn(C)c4c3)c3ccccc3n2)n1
InChIKey: MBTWBOWFQZVJBC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.43, ALogP 4.63, HBA 6, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC(F)(F)F)s1
InChIKey: BFKKDKSEBORIQU-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 459.84, ALogP 4.16, HBA 8, HBD 1, PSA 99.12, QED 0.55
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4cnc5c(c4)C(C)(C)OC5)nc3c2)cnc2c1NCCO2
InChIKey: ILTRRPZQEDFWTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 440.51, ALogP 4.71, HBA 8, HBD 2, PSA 94.08, QED 0.47
Compound (SMILES): Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1C(C)c1ccccc1OC(F)(F)F
InChIKey: PPMUOCIPRQOBKQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 570.33, ALogP 6.62, HBA 6, HBD 2, PSA 93.45, QED 0.26
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(C=O)cc2Cl)cccc1-n1cccc1
InChIKey: QMDYRQNUCJODOL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 457.92, ALogP 5.68, HBA 6, HBD 0, PSA 77.14, QED 0.32
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1
InChIKey: GGIHUSMNEYUBII-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 502.62, ALogP 5.02, HBA 7, HBD 3, PSA 124.16, QED 0.31
Compound (SMILES): Cc1cnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)nc1N(C)c1ccc2c(C)n(C)nc2c1
InChIKey: IIPGRCOLWREKPK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.6, ALogP 5.13, HBA 8, HBD 3, PSA 130.64, QED 0.28
Compound (SMILES): O=C(CCCCCOP([O-])([O-])=S)Nc1ccccc1.[K+].[K+]
InChIKey: WXGMXHOQHBESEQ-UHFFFAOYSA-L
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 303.32, ALogP 2.41, HBA 3, HBD 3, PSA 78.79, QED 0.51
Compound (SMILES): NC(=O)c1ccccc1O[C@H]1CC2(C1)C[C@H](N1C(=O)NC(c3ccccc3Cl)C1=O)C2
InChIKey: QPOXUADDMAYECR-ITOOQTKOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.9, ALogP 3.42, HBA 4, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): COc1cnc(Br)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H](CO)CC2)s1
InChIKey: DSLXKQWWHAMACU-HDJSIYSDSA-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 534.44, ALogP 4.26, HBA 9, HBD 2, PSA 119.35, QED 0.43
Compound (SMILES): N#Cc1c(F)c(F)cc(C(=O)O)c1F
InChIKey: GZUHLIHTFRDVMF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Inverse agonist activity at human Nur77 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.1, ALogP 1.67, HBA 2, HBD 1, PSA 61.09, QED 0.7
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(F)cc4F)c3Cl)CC2=O)CCS1(=O)=O
InChIKey: ILMXPKBEEIKSAB-HMFCALDFSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum Plasmepsin X using Dabcyl-GSMLEVENDAEG-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every 2 mins for 30 mins by FRET assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 495.98, ALogP 4.22, HBA 4, HBD 2, PSA 90.33, QED 0.67
Compound (SMILES): COc1ccc(C2(c3nc(NCCN)c4ccccc4n3)CC2)cc1
InChIKey: MCAOYOVDOFYSLA-UHFFFAOYSA-N
Target: DDB1- and CUL4-associated factor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q66K64
Assay: Binding affinity to Avi-tagged DCAF1 (1073 to 1399 residues) (unknown origin) expressed in baculovirus infected in Sf9 insect cells by SPR analysis
Measurement: Kd = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 334.42, ALogP 3.09, HBA 5, HBD 2, PSA 73.06, QED 0.72
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc2c(c1)OCO2
InChIKey: NXXFUMVQYJTVBE-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 444.45, ALogP 1.92, HBA 9, HBD 1, PSA 108.44, QED 0.44
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ncncc2F)c(=O)c2ccc(C(F)(F)F)cc12
InChIKey: YCHNAHAPLXUXCK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 1 hrs by ELISA assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 409.34, ALogP 3.11, HBA 6, HBD 1, PSA 89.77, QED 0.67
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc2ccccc2cc1Cl
InChIKey: BLUPBVLFJFOCDT-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 436.92, ALogP 5.55, HBA 3, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): COc1cccc(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(SC)cc2)c1
InChIKey: IKQDQOQHJYCHNS-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 30.38 nM (pChEMBL 7.519999980926514)
Descriptors: MW 570.78, ALogP 4.39, HBA 6, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VTHKWORYTIOVLB-NMIHRBCNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 524.02, ALogP 2.39, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Cc1cncc(Cl)c1
InChIKey: BAHAKPRBUNPURW-CMPLNLGQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 293.72, ALogP 3.76, HBA 2, HBD 1, PSA 33.12, QED 0.9
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIKey: HFDDYMAKGOBYDX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 585.71, ALogP 2.66, HBA 9, HBD 1, PSA 112.9, QED 0.45
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(-c3ccccc3)[nH]c12
InChIKey: XEEJPJYYTFYTKR-NNSZDBMCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 561.68, ALogP 4.9, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): CC(C)OC(=O)Cc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: HIHLCOANWGGTMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 439.9, ALogP 4.21, HBA 7, HBD 3, PSA 119.23, QED 0.45
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[C@@H]3CCN(C)C3=O)cnn12
InChIKey: GOMZFYXJYBWQHL-MRXNPFEDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 (unknown origin) by scintillation proximity assay
Measurement: IC50 < 254 nM (pChEMBL 6.59499979019165)
Descriptors: MW 473.5, ALogP 1.02, HBA 10, HBD 3, PSA 138.55, QED 0.38
Compound (SMILES): CCOc1nn(-c2ccccc2)c(NC(=O)N[C@H]2CN(CCOC)C[C@@H]2c2ccc(F)c(F)c2)c1C
InChIKey: SQGLEZDWHPDRDX-OFNKIYASSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using Kinase substrate 22 pre-incubated with compound for 10 mins followed by substrate and ATP addition measured after 30 mins by mobility shift assay based caliper reader analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 499.56, ALogP 4.09, HBA 6, HBD 2, PSA 80.65, QED 0.46
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2nc(C#N)ccc21
InChIKey: XAHMIJCNFUSTMT-UHFFFAOYSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of human DGK alpha using 1, 2-Dilauroyl-sn-glycerol as substrate by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 516.51, ALogP 3.9, HBA 8, HBD 0, PSA 108.3, QED 0.29
Compound (SMILES): c1ccc(CN2CCC3(CCN(Cc4ccccc4)C3)C2)cc1
InChIKey: WPXWNSDBRUCWKS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 306.45, ALogP 3.78, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CC(=O)NCCNCc1cccc(Nc2nnc(-c3cccc(-c4cccc(-c5nnc(Nc6cccc(CNCCO)c6)o5)c4C)c3C)o2)c1
InChIKey: GQFSVBDAYPAGFG-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 687.8, ALogP 5.87, HBA 12, HBD 6, PSA 175.29, QED 0.07
Compound (SMILES): CC(NCC1CCCCC1)c1ccc2nc(Cn3cc(-c4cccc5[nH]ncc45)nn3)cn2c1
InChIKey: DLMSKSMHGFVYAB-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 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 454.58, ALogP 4.75, HBA 7, HBD 2, PSA 88.72, QED 0.37
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@@H](N)c3ccccc3F)nc21
InChIKey: SPQZPMMUPDCAFS-CQSZACIVSA-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 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 357.44, ALogP 2.82, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(C(C)(C)O)c3)c(=O)c2)nc(N)n1
InChIKey: WSQIOHJTYPJGNH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 29.01 nM (pChEMBL 7.539999961853027)
Descriptors: MW 451.53, ALogP 4.01, HBA 7, HBD 2, PSA 117.82, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cccc(F)c4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: MEOINRRPIPRMSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 576.04, ALogP 5.61, HBA 9, HBD 4, PSA 134.67, QED 0.19
Compound (SMILES): COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1
InChIKey: LHHVQJHYJHROEI-OALUTQOASA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 449.46, ALogP 3.03, HBA 7, HBD 4, PSA 127.53, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CCC4(CCN(c5ccc(C#N)c(Cl)c5)C4)C3)cc2)CC1
InChIKey: OGIZWNTYMHLKFN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to GST-tagged androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 464.01, ALogP 3.71, HBA 5, HBD 0, PSA 53.82, QED 0.69
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)NO)no2)cc1
InChIKey: WAJZVYNCAXOEBI-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 276.29, ALogP 2.5, HBA 5, HBD 2, PSA 84.59, QED 0.65
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)cc4)n3)cc2nn1C
InChIKey: SJLSKGISTQLWPO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 546.6, ALogP 4.41, HBA 9, HBD 4, PSA 159.74, QED 0.23
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCN(S(=O)(=O)C2CC2)C3)ncc1C(F)(F)F
InChIKey: WFWPAJPVDYNPHY-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 = 10.71 nM (pChEMBL 7.96999979019165)
Descriptors: MW 470.52, ALogP 2.85, HBA 7, HBD 3, PSA 113.24, QED 0.51
Compound (SMILES): Cc1nc2c(F)cc(-c3n[nH]c4ccc(-c5cccc(S(C)(=O)=O)c5)cc34)cc2n1C(C)C
InChIKey: GCHHJOCFQYLDHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 1815 nM (pChEMBL 5.739999771118164)
Descriptors: MW 462.55, ALogP 5.68, HBA 5, HBD 1, PSA 80.64, QED 0.37
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3Cc4c(O)c(O)cc(C(=O)O)c4[C@]3(C)CC[C@@H]12
InChIKey: PHIWXTBJJVEYGM-VYXDICFBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.48, ALogP 4.85, HBA 3, HBD 3, PSA 77.76, QED 0.63
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Oc3c(Cl)cccc3C(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: PDTLGWAVJZTVSZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 168.6 nM (pChEMBL 6.769999980926514)
Descriptors: MW 554.83, ALogP 7.46, HBA 6, HBD 2, PSA 97.23, QED 0.24
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4ccccc4Cl)cc(c23)C1=O
InChIKey: JAZSOOLTENQMNV-VFVBNVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 624, ALogP 4.49, HBA 10, HBD 2, PSA 149.2, QED 0.31
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccc2c(c1)CCCO2
InChIKey: LHZCOXFAPPWDIJ-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.39, ALogP 3.53, HBA 4, HBD 3, PSA 95.69, QED 0.52
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3ccc4cccc(C)c4c3)c(=O)c2cc1OC
InChIKey: DBOXCDYIWFRTEN-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.54, ALogP 5.1, HBA 5, HBD 0, PSA 60.77, QED 0.43
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cc(F)cc(F)c3)cc2c1
InChIKey: JEIKSQPRRWEWBN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 334.35, ALogP 3.95, HBA 4, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(OCCOC)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: WDOAJXYTCPWXSU-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 461.53, ALogP 2.75, HBA 8, HBD 2, PSA 107.97, QED 0.41
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc(-c2nc(-c3ccccc3)no2)c1
InChIKey: VBHUFOGCJPUEPT-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 371.4, ALogP 4.42, HBA 5, HBD 1, PSA 77.25, QED 0.54
Compound (SMILES): O=C(c1cnc2cc(-c3ccc(Cl)cc3)nn2c1)c1cc([N+](=O)[O-])ccc1O
InChIKey: YFTLJCSWWTWMRX-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 394.77, ALogP 3.89, HBA 7, HBD 1, PSA 110.63, QED 0.32
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC[C@@H](O)C3)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CN4CC[C@@H](O)C4)cc3Cl)ncnc12
InChIKey: SPNOLTYCJXVIEA-OCQXTOTRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 46.17 nM (pChEMBL 7.340000152587891)
Descriptors: MW 947.92, ALogP 10.32, HBA 12, HBD 2, PSA 157.22, QED 0.09
Compound (SMILES): CNC(=O)c1nnc(NC(=O)C2CC2)c2[nH]c(-c3ccc(N)cc3OC)cc12
InChIKey: FGFGLAJKHODMGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 380.41, ALogP 1.92, HBA 6, HBD 4, PSA 135.02, QED 0.5
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1ccns1
InChIKey: LWDOVJXRULKILC-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 301.35, ALogP 3.66, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1nc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: QDKYHIQFBWPAHD-IOTRMSRUSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 599.73, ALogP 1.79, HBA 9, HBD 6, PSA 199.81, QED 0.15
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: RPMURXCKVNGXKQ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.26, ALogP 3.07, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CC(C)Oc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: SEXNSFNKPGYZTG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 256.28, ALogP 3.55, HBA 3, HBD 0, PSA 45.91, QED 0.84
Compound (SMILES): Cc1c(C(=O)C(F)(F)F)c2ccccc2n1CC(N)=O
InChIKey: NAKJSMLMGGLZQH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.24, ALogP 2.18, HBA 3, HBD 1, PSA 65.09, QED 0.88
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1ccc(N3CCNCC3)cc1)C2
InChIKey: FUOMSJZSSGSHKW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 10190 nM (pChEMBL 4.989999771118164)
Descriptors: MW 641.23, ALogP 4.27, HBA 7, HBD 2, PSA 100.21, QED 0.27
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(F)cc(OCCNCCCF)c2)N1CC(F)(F)F
InChIKey: KSZIELZVRSLDCC-VOIUYBSRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.51, ALogP 5.53, HBA 3, HBD 2, PSA 40.29, QED 0.31