lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1O)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: GVZMYNYQZXKSKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 633.61, ALogP 7.19, HBA 10, HBD 2, PSA 121.14, QED 0.1
Compound (SMILES): NC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(N2CCOCC2=O)cn1
InChIKey: XILQGGMJGFCSKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.38, ALogP 2.02, HBA 7, HBD 2, PSA 123.33, QED 0.64
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCCOCC1
InChIKey: KJOYTMCBWBLEPH-GHTZIAJQSA-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 601.61, ALogP 3.51, HBA 6, HBD 3, PSA 136.48, QED 0.43
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(OC)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: PIVQZVYKYDQLDH-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 541.57, ALogP 3.41, HBA 10, HBD 2, PSA 146.72, QED 0.35
Compound (SMILES): Cc1cccc(-c2ccc3oc(-c4cccc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)c4)nc3c2)c1
InChIKey: VGJXXISVLDHANX-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant Heparanase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.47, ALogP 5.97, HBA 5, HBD 1, PSA 100.71, QED 0.32
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)Nc2ccncc2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: GKNDXQBDYPJJPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 509.46, ALogP 6.19, HBA 5, HBD 3, PSA 96.01, QED 0.27
Compound (SMILES): Cc1cccn2c1nc1c3ccccc3nc(-c3cccs3)c12
InChIKey: YEWBFJWUDXCLTB-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 315.4, ALogP 5.07, HBA 4, HBD 0, PSA 30.19, QED 0.43
Compound (SMILES): C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)[C@H]2SC1
InChIKey: VFQPYTSFOSBDRO-AXFWHVGXSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 52610 nM (pChEMBL 4.28000020980835)
Descriptors: MW 553.82, ALogP 4.2, HBA 6, HBD 2, PSA 109.08, QED 0.49
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)OC(C)C)c(O)ccc12
InChIKey: MJFLDPAGWLIJCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 277.28, ALogP 2.76, HBA 5, HBD 2, PSA 88.77, QED 0.65
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1C
InChIKey: RVYFLJXKEYHVBR-IUXPMGMMSA-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 362.46, ALogP 3.53, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): CC(C)(C)CCNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: DBSWZPWJAOPMSK-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 432.53, ALogP 2.8, HBA 7, HBD 2, PSA 92.8, QED 0.44
Compound (SMILES): OC1(CNCc2ccc3nc(Cn4cc(-c5nccc6[nH]ncc56)nn4)cn3c2)CCC1
InChIKey: CKWFSFKZMJVCMV-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 = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 429.49, ALogP 1.92, HBA 9, HBD 3, PSA 121.84, QED 0.36
Compound (SMILES): Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)noc1-c1ccc(C2CC2)cc1Cl
InChIKey: YCHGQICUQDEGMP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) assessed as self-ubiquitination by TR-FRET/biochemical assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.93, ALogP 5.37, HBA 6, HBD 1, PSA 82.06, QED 0.42
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)nc1
InChIKey: CDAWETVYDIQDCL-XVNBXDOJSA-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 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 431.4, ALogP 2.41, HBA 6, HBD 0, PSA 81.2, QED 0.69
Compound (SMILES): CN([C@@H](Cc1ccc(C(=N)N)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)S(=O)(=O)c1ccccc1
InChIKey: DYEZJBVYRZIZOQ-DHWXLLNHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 796.78, ALogP 4.04, HBA 8, HBD 6, PSA 223.79, QED 0.05
Compound (SMILES): O=C(NC(CCO)c1ccc(Cl)cc1)c1ccc(N2CCC(O)C2)cc1
InChIKey: KTDLRWJOPUTWPZ-UHFFFAOYSA-N
Target: WD repeat-containing protein 91 (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1P6
Assay: Binding affinity to C-terminal His6-tagged truncated WDR91 (unknown origin) (P392 to A747 residues) expressed in baculovirus-infected Sf9 cells assessed as dissociation constant incubated for 72 to 96 hrs by SPR analysis
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 374.87, ALogP 2.76, HBA 4, HBD 3, PSA 72.8, QED 0.73
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc4cn[nH]c4c3)CCCC2)cc1
InChIKey: XCASKZORZPWSEQ-JOCHJYFZSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.52, ALogP 4.01, HBA 4, HBD 2, PSA 87.32, QED 0.64
Compound (SMILES): OCCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(Cl)c5)c4c3)cc2)CC1
InChIKey: VZJUKEQMHBEIKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin)
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 446.98, ALogP 4.66, HBA 4, HBD 2, PSA 55.39, QED 0.45
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNS(C)(=O)=O)cc4ccccc43)CC2)CC1
InChIKey: PDPLZKFHYIQSBG-TYKWCNGQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 431.65, ALogP 4.54, HBA 4, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): O=C(Cn1c(=O)c2ccc(C(F)(F)F)nc2n2ncc(C3CC3)c12)Nc1ccc(F)cn1
InChIKey: NYXFNSRGLVKZRV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor transfected in CHO cells assessed as inhibition of alpha,beta-methylene ATP induced intracellular calcium level preincubated for 10 mins followed by alpha,beta-methylene ATP addition and measured immediately by bioluminescence based analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.36, ALogP 3.11, HBA 7, HBD 1, PSA 94.18, QED 0.49
Compound (SMILES): Ic1c[nH]cn1
InChIKey: BHCMXJKPZOPRNN-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 193.97, ALogP 1.01, HBA 1, HBD 1, PSA 28.68, QED 0.61
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCNC(=O)NCc1ccc2ccccc2c1
InChIKey: JJCQXTBTTTXKJG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.68, ALogP 3.51, HBA 9, HBD 5, PSA 170.22, QED 0.14
Compound (SMILES): O=C1c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C(c2cc(Oc3ccccc3)ccc2F)N1CC1CC1
InChIKey: YEAFVFZTYBWZEF-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.5, ALogP 5.4, HBA 5, HBD 2, PSA 104.22, QED 0.33
Compound (SMILES): C[C@H](NC(=O)c1ccc2[nH]c(=O)n([C@H](C)C(C)(C)C)c2c1)c1ccc(Cl)cn1
InChIKey: ZXTUQESGEHCLQX-QWHCGFSZSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.91, ALogP 4.48, HBA 4, HBD 2, PSA 79.78, QED 0.68
Compound (SMILES): CN1CCN(c2cccc(NS(=O)(=O)c3ccc(C(=O)Nc4nc(-c5ccccc5)cs4)cc3)c2)CC1
InChIKey: CNRFZYVJWXMCSU-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 533.68, ALogP 4.62, HBA 7, HBD 2, PSA 94.64, QED 0.36
Compound (SMILES): CC(=O)N1CCC(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2)CC1
InChIKey: QTBKKRKJXSWTFM-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 484.6, ALogP 3.35, HBA 6, HBD 2, PSA 108.47, QED 0.56
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCCCNC(=O)COc4c(Br)cc(/C=C5\C(=O)Nc6ccc(I)cc65)cc4Br)nc(C)c3c2C)cc1
InChIKey: YDZYBZKRISYLCX-HWIUFGAZSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as dissociation constant incubated for overnight by fluorescence polarization assay
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1027.6
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccc(N)cc1
InChIKey: ZSRNQQRGIHDBPS-ONEGZZNKSA-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-dUTP incorporation
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 609.76, ALogP 5.4, HBA 9, HBD 3, PSA 160.25, QED 0.17
Compound (SMILES): O=C1Nc2ccccc2C12NNC(Nc1cccc(Cl)c1)=C2[N+](=O)[O-]
InChIKey: AJZPRGAIPAIFGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 357.76, ALogP 2.15, HBA 6, HBD 4, PSA 108.33, QED 0.49
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1cccc(F)c1F
InChIKey: CWBBWGAANNANLJ-LJQIRTBHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 604.07, ALogP 5.86, HBA 5, HBD 4, PSA 113.68, QED 0.26
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O
InChIKey: MHNXMBFPJDRQLN-ZXYZSCNASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity against mouse MC1R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 842.74, ALogP 0.39, HBA 7, HBD 10, PSA 276.51, QED 0.03
Compound (SMILES): CCCCCc1cc(O)c([C@@H]2C[C@@H](CO)CC[C@H]2C(C)C)c(O)c1
InChIKey: MNZLXQSVWGEEMG-OKZBNKHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Negative allosteric modulation of human mu opioid receptor expressed in HEK293 cells assessed as increase in cAMP accumulation in presence of fentanyl
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 334.5, ALogP 4.98, HBA 3, HBD 3, PSA 60.69, QED 0.62
Compound (SMILES): CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2s1.Cl
InChIKey: GJXCBHZRAQWBKN-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 478.6, ALogP 4.29, HBA 9, HBD 2, PSA 82.1, QED 0.41
Compound (SMILES): Cc1c(O)cccc1-c1ncc(Cn2ccc(=O)n(C)c2=O)s1
InChIKey: XMLHAJMACCPFOE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.38, ALogP 1.73, HBA 7, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): Nc1ccc2c(OCCCCCOc3cccc4nc(N)ccc34)cccc2n1
InChIKey: OCRODQYLJHMEJO-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 388.47, ALogP 4.58, HBA 6, HBD 2, PSA 96.28, QED 0.43
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Cl)cc1CNC[C@@H](O)CO
InChIKey: ZFBFOXSGBABHLP-JPYJTQIMSA-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 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 512.99, ALogP 3.69, HBA 8, HBD 3, PSA 102.3, QED 0.4
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)CC(=O)N4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: IBHXQUPAKHOLCH-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 585.73, ALogP 2.28, HBA 10, HBD 1, PSA 128.28, QED 0.49
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: SYBURRZBLKMHFI-FIBGUPNXSA-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 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 423.44, ALogP 1.13, HBA 10, HBD 3, PSA 148.84, QED 0.51
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)NCCNC(=O)CCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: FKQRFPSBELBTCM-CQWHDJOUSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cell membrane assessed as dissociation constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1028.94
Compound (SMILES): O=C(NCC(F)(F)F)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: DFSDWMDGQRZNDD-KCHLEUMXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 622.64, ALogP 3.46, HBA 5, HBD 3, PSA 116.84, QED 0.4
Compound (SMILES): OCc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: ZEZVRMPGAWBYHN-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 224.26, ALogP 2.72, HBA 2, HBD 2, PSA 48.91, QED 0.7
Compound (SMILES): CCCCCCCNc1ccc(-c2cccs2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: CVQMCDPFYRHOSJ-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.69, ALogP 7.5, HBA 3, HBD 2, PSA 41.13, QED 0.37
Compound (SMILES): O=C1CCC(CSc2ccc(F)cc2)C(=O)N1
InChIKey: ZAWXLZWSDZNXTL-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.3, ALogP 1.97, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CCCCCCNC(=O)c1ccccc1SC(C)=O
InChIKey: KGAGFWKNDZFSNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Covalent inhibition of recombinant ovine COX-1 using arachidonic acid as substrate assessed as reduction in PGE2 production preincubated with compound for 1 hrs followed by substrate addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 279.4, ALogP 3.64, HBA 3, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(C(=O)CC(=O)O)C3)cc1C#N
InChIKey: RYIZMURLNQDVQJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.45, ALogP 3.28, HBA 5, HBD 1, PSA 99.86, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](NC(C)=O)CSCC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: GREZYYWDLBWIJI-XOHRMKEBSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP assessed as beta-casein digestion using beta-casein/FITC casein as substrate incubated for 24 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 750.9, ALogP -2.88, HBA 11, HBD 8, PSA 263.86, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCCCCNC[C@H](O)COc2ccc3c(c2)OC(C)(C)CC3=O)cc1
InChIKey: KQLCLPUEULYDKB-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 534.68, ALogP 3.31, HBA 8, HBD 3, PSA 123.19, QED 0.3
Compound (SMILES): C=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4nccc5c4CNCC5)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIKey: MPXSFKCCIMWWEN-ZBHKZFFKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 792.28, ALogP 6.36, HBA 10, HBD 2, PSA 125.63, QED 0.12
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cccc5cnccc45)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: SDJDHAPYEOOZSH-CMCWBKRRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 486.49, ALogP 1.22, HBA 11, HBD 4, PSA 166.23, QED 0.29
Compound (SMILES): c1ccc(Oc2ccc(NCc3ccc(OCCCn4ccnc4)cc3)cc2)cc1
InChIKey: BLLAUPFBAXMPFX-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 399.49, ALogP 5.76, HBA 5, HBD 1, PSA 48.31, QED 0.34
Compound (SMILES): C#CCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3ccccc3o1)C2
InChIKey: PYOLOKJDLYKGPA-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 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 593.1, ALogP 4.83, HBA 6, HBD 1, PSA 98.08, QED 0.2
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(S(N)(=O)=O)c2)s1
InChIKey: FWZHSRAEIMMIPP-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 405.46, ALogP 1.82, HBA 8, HBD 2, PSA 137.16, QED 0.66
Compound (SMILES): O=c1[nH]cnc2cnc(N3CCCC3)cc12
InChIKey: PZORMICSJRGFIG-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 94400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 216.24, ALogP 0.92, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sccc23)cc1
InChIKey: XFBMKRSGIRFGMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 305.38, ALogP 2.84, HBA 6, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): O=C(Cn1cc(Br)c(=O)n(CC(=O)Nc2ccc(Br)cn2)c1=O)Nc1ccc(Br)cn1
InChIKey: OZOXMNBOOWFCLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) incubated for 10 mins
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 617.05, ALogP 2.36, HBA 8, HBD 2, PSA 127.98, QED 0.44
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2COCC2(F)F)s1
InChIKey: OYAPKQQMTSJXKW-AWEZNQCLSA-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 483.88, ALogP 3.63, HBA 9, HBD 1, PSA 108.35, QED 0.53
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2ccccc2-c2ccccc2)cc1)C(=O)O
InChIKey: AJQMALTYAPPWQM-PMERELPUSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 619.61, ALogP 6.22, HBA 8, HBD 3, PSA 154.61, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC[N+](C)(C)C.[I-]
InChIKey: CZSGOHYHAAFRQT-JIDHJSLPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate and measured for 60 secs by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.58, ALogP 4.19, HBA 4, HBD 1, PSA 64.63, QED 0.47
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(C(=O)N[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: ZTLZJODTJRIVGA-FMNRLAJQSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 562.63, ALogP 1.18, HBA 10, HBD 8, PSA 188.96, QED 0.19
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1c[nH]c2ccccc12
InChIKey: XRBSVCFHAKHSNU-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual KI-hSTING-R232 cells assessed as cGAMP-induced IRF luciferase expression incubated for 2 hrs by QUANTI-Luc reagent based luciferase reporter assay
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 335.29, ALogP 4.71, HBA 2, HBD 3, PSA 66.15, QED 0.65
Compound (SMILES): CC(C)(C)c1cccc(-c2ccc(Oc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc2)c1
InChIKey: JDIJAYDGODRHRO-MHZLTWQESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 599.62, ALogP 5.85, HBA 8, HBD 3, PSA 154.61, QED 0.11
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCCC(F)(F)F)cc3F)[nH]c(=O)c2-c2nnn[nH]2)cc1
InChIKey: QGCSAFLXFPIHHO-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.46, ALogP 5.45, HBA 5, HBD 2, PSA 96.55, QED 0.25
Compound (SMILES): CC(C)c1cc(N[C@H]2CCNC2)n2nccc2n1
InChIKey: ONCMRTXASZMNLB-JTQLQIEISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 245.33, ALogP 1.63, HBA 5, HBD 2, PSA 54.25, QED 0.86
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NCCN2CCN(C)CC2)c2cnn(-c3ccccc3)c2n1
InChIKey: LNWPTKQXBZOHLU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 6152 nM (pChEMBL 5.210000038146973)
Descriptors: MW 454.58, ALogP 3.37, HBA 6, HBD 1, PSA 66.29, QED 0.48
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccccc2OC2CCNC2)c(Cl)c1Cl.Cl
InChIKey: KKUSDYUAEFGVEB-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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 354.24, ALogP 3.62, HBA 3, HBD 3, PSA 66.15, QED 0.79
Compound (SMILES): O=C(OCc1cccc(O)c1O)c1ccc(O)c(CO)c1
InChIKey: BSYUPEWXJOADHQ-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of NOX2 (unknown origin)
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 290.27, ALogP 1.65, HBA 6, HBD 4, PSA 107.22, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3c(Cl)cccc32)cc1
InChIKey: UCSKFUJDLHJCSZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 345.74, ALogP 1.51, HBA 5, HBD 3, PSA 104.19, QED 0.49
Compound (SMILES): N=C(N)Nc1ccc2c(c1)CCCc1c(cccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)OC2=O
InChIKey: AVZVOAYNKPZQQY-INIZCTEOSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant enteropeptidase using 5FAM-Abu-Gly-Asp-Asp-Asp-Lys-Ile-Val-Gly-Gly-Lys(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence plate reader analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 454.44, ALogP 1.36, HBA 6, HBD 6, PSA 191.9, QED 0.16
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIKey: CSLZMUNSYBEMJM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.35, ALogP 3.74, HBA 4, HBD 3, PSA 108.26, QED 0.47
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(NCc4cc(F)cc(F)c4)cc23)cc1
InChIKey: DCJGWITYNVWXGI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.38, ALogP 5.13, HBA 3, HBD 2, PSA 49.94, QED 0.52
Compound (SMILES): CC(O)CCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCN(C)CC1
InChIKey: VPIMQKCPFWKIKW-ALPZNFTHSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 528.61, ALogP -0.27, HBA 12, HBD 4, PSA 168.02, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C)c(Nc3nc(C)cs3)c2)cc1
InChIKey: YYFJHUCXTDRBRJ-IOWSJCHKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli assessed as inhibition constant using Ac-Thr-Ile-Met-Met-Gln-Arg as substrate preincubated for 10 mins followed by substrate addition by HPLC analysis
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 636.84, ALogP 5.56, HBA 8, HBD 3, PSA 120.86, QED 0.17
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2C1CCCC1
InChIKey: OWYNYCCFQVSEKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.36, ALogP 1.71, HBA 6, HBD 3, PSA 126.89, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(Cl)c(O)cc2OC)cc1O
InChIKey: GRZFSHZKIQEIQO-HWKANZROSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 334.76, ALogP 3.66, HBA 5, HBD 2, PSA 75.99, QED 0.64
Compound (SMILES): COCCN(C(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc2ccc(C(=O)O)cc2s1
InChIKey: QTRQYXOMSWJOOO-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 428.3, ALogP 4.23, HBA 5, HBD 2, PSA 95.52, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)OP(=O)(O)O
InChIKey: VXEQSWJHDVAJHO-RPWSGDRNSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 by Western blot analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1338.52
Compound (SMILES): Cc1cc(-c2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: VBXAMTUJCKJXCI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 269.73, ALogP 4.57, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cncc(-c3nnco3)n2)CC1
InChIKey: VPBXRTRNMSREOE-MGCOHNPYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.32, ALogP 1.21, HBA 7, HBD 1, PSA 103.03, QED 0.91
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc12
InChIKey: HAJGRIIZGAVIRJ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 459.59, ALogP 5.12, HBA 5, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)cn1
InChIKey: MVNYKVINMHFASR-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 489.63, ALogP 2.16, HBA 9, HBD 2, PSA 120.42, QED 0.52
Compound (SMILES): Oc1ccc(-c2cccc(Cl)c2)cc1O
InChIKey: VUJAOJNAJBGLGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins with compound followed by substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 220.66, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Cc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: TWEJBFSXYBSODY-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 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 212.23, ALogP 3.07, HBA 2, HBD 0, PSA 36.68, QED 0.73
Compound (SMILES): CN(C)Cc1cccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: NFJIPGNLNDYTAX-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 secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 413.54, ALogP 3.24, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): CNc1ccc2ccc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: KXGAXBQMQNDDPA-UGCAPWQASA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 515.53, ALogP 1.26, HBA 12, HBD 5, PSA 178.26, QED 0.23
Compound (SMILES): O=c1[nH]cnc2ccc(/C=C/c3ccncc3)cc12
InChIKey: GYFDHTZRADNHRK-OWOJBTEDSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 127000 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 249.27, ALogP 2.49, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(-c3ccccc3)c2)nc1C
InChIKey: JLFQXKTYAVJLEC-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 437.52, ALogP 4.05, HBA 6, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCCN(CC(=O)NCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)C(=O)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: BFKUZNKHFMSFNZ-NUJKLWKHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1151.15
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCc2cccc3ccccc23)nc1Nc1ccc2[nH]nnc2c1
InChIKey: APUWEABWXHEPIM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.58, ALogP 4.08, HBA 7, HBD 4, PSA 127.93, QED 0.26
Compound (SMILES): Cc1cc(CNCCCC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12
InChIKey: RWXCSOWWDBANDF-LPFSXYLXSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Binding affinity to human recombinant NSD3 PWWP1 domain assessed as dissociation constant
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1028.35
Compound (SMILES): CC1(CNCc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CCC1
InChIKey: LZXVXBOIZVQYLE-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 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 430.51, ALogP 2.55, HBA 7, HBD 2, PSA 92.8, QED 0.47
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)c1
InChIKey: DVDVAPVZGWMKJO-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 339.27, ALogP 4.47, HBA 3, HBD 1, PSA 80.44, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)cc1
InChIKey: GTSSLHGRDQNOSB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.79, ALogP 4.63, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): OCc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1
InChIKey: AEIASHXZYUDARQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L-DOPA as substrate incubated for 10 to 20 mins by MBTH dye based assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 314.37, ALogP 3.46, HBA 6, HBD 4, PSA 85.61, QED 0.59
Compound (SMILES): O=C(NCc1cn2cc(CNCCO)ccc2n1)c1cccc2[nH]ncc12
InChIKey: GSYCDFQZLMWPPY-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 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 364.41, ALogP 1.22, HBA 6, HBD 4, PSA 107.34, QED 0.37
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(F)c1
InChIKey: OBXTUDUYNLZZKC-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 327.18, ALogP 5.16, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@@H](NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](Cc1ccc(O)cc1)NC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@@H](NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C[C@H](CCSC)NC(C)=O)S(=O)(=O)c1ccc(OC)cc1)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)[C@H](C)CC)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)[C@H](C)CC)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1)S(=O)(=O)CC(C)C)C(N)=O
InChIKey: SIEYMSQTICWOBT-VJFZEJEASA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72502
Assay: Binding affinity to HIV1 GP41 using GP41 NHR derived N36 peptide assessed as binding constant by fluorescence polarization assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 4278.53