lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2cccc([N+](=O)[O-])c2)n(C)c1=O
InChIKey: YWKYXKZHMBPFPN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-Pro-AMC as fluorogenic substrate by measuring fluorescence intensity incubated for 30 mins
Measurement: IC50 = 27.71 nM (pChEMBL 7.559999942779541)
Descriptors: MW 400.4, ALogP 0.23, HBA 10, HBD 0, PSA 117.43, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCOCC4)CC5=O)n3)nc2)CC1
InChIKey: AYNSJZCBADXIIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 504.57, ALogP 3.69, HBA 9, HBD 1, PSA 92.71, QED 0.57
Compound (SMILES): Nc1nc(OCc2ccccc2-c2ccccc2)c2nc[nH]c2n1
InChIKey: YYUBMBWUBIBWBP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 8025.1 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.35, ALogP 3.18, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(Cl)c4)C3)N3CCN=C23)cc1
InChIKey: OBZXMJPCZKMOSH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 465.94, ALogP 2.63, HBA 6, HBD 2, PSA 88.48, QED 0.52
Compound (SMILES): Cc1cc([N+](=O)[O-])c(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)cc1Cl
InChIKey: COYDCHALQZQXSK-UKTHLTGXSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition measured upto 60 mins by absorbance based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.81, ALogP 5.76, HBA 5, HBD 1, PSA 108.75, QED 0.26
Compound (SMILES): COc1cncc(-n2cc(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c1
InChIKey: QADCZWYZJFCFBE-ROPPNANJSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.59, ALogP 2.8, HBA 9, HBD 1, PSA 90.1, QED 0.55
Compound (SMILES): COc1cn(-c2ccc3c(c2)n(C)c(=O)n3C)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O
InChIKey: VTYWHEYWJDZIAH-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 486.45, ALogP 2.75, HBA 8, HBD 0, PSA 80.16, QED 0.45
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](CC(=O)NCCOCCOCCOCCOCCOCCC(=O)N2CCC(Nc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)ncn3)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
InChIKey: MNUNFVFPUDFONM-BXQWZOBQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using S-adenosylmethionine (SAM) using as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by microplate reader
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1258.53
Compound (SMILES): CNC(=O)c1sc(-c2cccc(C(F)(F)F)c2)cc1NC(N)=O
InChIKey: GRVXRMRDRIPSFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.33, ALogP 3.28, HBA 3, HBD 3, PSA 84.22, QED 0.8
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: JDYKCSILWTWTBE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 464.55, ALogP 4.07, HBA 7, HBD 3, PSA 124.34, QED 0.34
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4ncccc34)n2)cc1
InChIKey: BKWSXSBPERDMHQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 110.95 nM (pChEMBL 6.960000038146973)
Descriptors: MW 439.4, ALogP 4.94, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccc(F)cc4)n3)ccc2N1
InChIKey: IIUQBKNYLAJLJA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 417.37, ALogP 4.48, HBA 5, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(NC(=O)NCc4cccc(OC(F)(F)F)c4)cc3CN1CC2
InChIKey: INHQKDFOOPVMGM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 527.54, ALogP 5.58, HBA 5, HBD 2, PSA 72.06, QED 0.44
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: QRFCJPBEPZZXEE-UHFFFAOYSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant human IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 269.32, ALogP 1.56, HBA 3, HBD 1, PSA 74.68, QED 0.9
Compound (SMILES): CCCn1cc(-n2c(Cl)cc3c(Sc4cccc(C(=O)O)c4F)cc(Cl)c(F)c32)cn1
InChIKey: QTXWJWIEOFFGMU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.34, ALogP 6.67, HBA 5, HBD 1, PSA 60.05, QED 0.33
Compound (SMILES): CCc1nc(CC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)c(F)cc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: OOSMQZUYFREHSP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3561 nM (pChEMBL 5.449999809265137)
Descriptors: MW 561.63, ALogP 7.23, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)C3=O)c(C#N)c2)n1
InChIKey: ROKFKNGBQBDDSO-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into cDNA using DIG-labelled dNTP preincubated with compound for 1 hr followed by substrate addition in presence of biotin-labeled dNTPs by ELISA analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 529.58, ALogP 4.24, HBA 9, HBD 1, PSA 152.31, QED 0.44
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: HYTJCQTZRDYIGM-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.31, ALogP 4.74, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2/C=C/c2cccc(C(F)(F)F)c2)cc1)NC1CC1
InChIKey: JLVCMRATVYNWRY-NYYWCZLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 537.49, ALogP 6.35, HBA 5, HBD 3, PSA 109, QED 0.24
Compound (SMILES): N[C@H](C(=O)O)[C@@H](N)CCCB(O)O
InChIKey: MNVONEADEHOMGU-WHFBIAKZSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 190.01
Compound (SMILES): O=c1c2cc(Cl)ncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: PXBZXYFITBBLGZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 499.74, ALogP 4.68, HBA 6, HBD 1, PSA 93.95, QED 0.32
Compound (SMILES): CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UZRYBCGKNZOEMQ-XWXSNNQWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at LXRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.73, ALogP 6.19, HBA 4, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): CSc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: IBYCIAVQIAFDRM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 510.4, ALogP 5.35, HBA 6, HBD 1, PSA 81.06, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc2nc(Cl)n(-c3ccc(Cl)c(NS(=O)(=O)c4c(F)cccc4F)c3)c(=O)c2c1
InChIKey: GHBVLILIUCLYKI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 560.39, ALogP 4.18, HBA 7, HBD 1, PSA 115.2, QED 0.37
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: RPODMOJFOQMYGO-MYZSUADSSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 340.4, ALogP 3.27, HBA 4, HBD 2, PSA 79.29, QED 0.84
Compound (SMILES): O=C(Nc1ccc(C2CC2)cc1C(=O)O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: IJCWEMQJJGJUNA-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.43, ALogP 5.93, HBA 3, HBD 2, PSA 79.54, QED 0.44
Compound (SMILES): Oc1c(F)c(F)c(-c2c(F)c(F)c(O)c(F)c2F)c(F)c1F
InChIKey: MOFZHBRFFAIMKM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.13, ALogP 3.88, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ALRLEIOLMUFKFQ-HFWZDZMISA-N
Target: Lymphocyte activation gene 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18627
Assay: Binding affinity to his-tagged human LAG-3 assessed as dissociation constant by MST analysis
Measurement: Kd = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1050.3
Compound (SMILES): CC1(C)OC(=O)C(Cc2cn(-c3ccc(F)cc3)nn2)(Cc2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)O1
InChIKey: AJMBHLHQSDUCLS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 563.59, ALogP 4.89, HBA 9, HBD 0, PSA 112.03, QED 0.2
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)Nc3ccccc3)n2c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: BYEXPKIOLUPXIQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 359.4, ALogP 4.63, HBA 3, HBD 1, PSA 46.4, QED 0.58
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: TTYRZGLJJRXFMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate incubated for 30 mins by Ellman's method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 598.1, ALogP 6.36, HBA 7, HBD 4, PSA 128.62, QED 0.15
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1ccc(OCc2ccccc2)cc1
InChIKey: NNJOOGZXFAYIBU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 397.52, ALogP 5.94, HBA 4, HBD 1, PSA 39.08, QED 0.36
Compound (SMILES): CN(CC(=O)O)C(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: HMAXBRCHMBIXQD-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.34, ALogP 0.7, HBA 6, HBD 2, PSA 109.07, QED 0.8
Compound (SMILES): CN1C(=O)C[C@H]2CC3(CC3)CN2C(=O)c2cncc(c2)/C=C/CCCCCNC(=O)[C@H]1Cc1ccc(Cl)cc1Cl
InChIKey: DWXFGSGSTBCBLK-SDLYEFDCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 583.56, ALogP 5.55, HBA 4, HBD 1, PSA 82.61, QED 0.5
Compound (SMILES): Cc1cc(Oc2cn(C)nc2C)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: VHZHWMPCTTUCIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.35, ALogP 3.01, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Cc3ccccc3C)cc2)c2c(N)noc2n1
InChIKey: AHPVKELZLLHZKB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.43, ALogP 4.27, HBA 5, HBD 2, PSA 94.04, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(nc(Oc3ccc([N+](=O)[O-])cc3)n2CC(=O)c2ccc(-c3ccccc3)cc2)n(C)c1=O
InChIKey: XACRLPRDGLXULR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-Pro-AMC as fluorogenic substrate by measuring fluorescence intensity incubated for 30 mins
Measurement: IC50 = 16.38 nM (pChEMBL 7.789999961853027)
Descriptors: MW 511.49, ALogP 3.68, HBA 10, HBD 0, PSA 131.26, QED 0.18
Compound (SMILES): Fc1ccc(Cc2nnc(Sc3ccc(F)cc3)n2CCCc2c[nH]cn2)cc1
InChIKey: OQEWMIDGAKDPBG-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 4.65, HBA 5, HBD 1, PSA 59.39, QED 0.46
Compound (SMILES): CN1CCCN(c2ncnc3c2ccn3[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)CC1
InChIKey: AUSFQXJCRMBJDA-KTEAYJLESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 580.53, ALogP 3.38, HBA 9, HBD 3, PSA 116.56, QED 0.33
Compound (SMILES): CC[C@H](C(=O)Nc1cc(NC2CCNCC2)ccc1C)n1cc(Cl)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: QSDIPHPGFOUBGA-AREMUKBSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 567.13, ALogP 6.53, HBA 7, HBD 3, PSA 83.87, QED 0.2
Compound (SMILES): Cc1nn(C2(C#N)CC2)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: TUDWPNWFIZWQOZ-UHFFFAOYSA-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 Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 454.5, ALogP 2.66, HBA 10, HBD 2, PSA 153.22, QED 0.45
Compound (SMILES): CC(C)N1CCN(c2cccc(Cl)c2NC(=O)N2CCC(C)(c3noc([C@@H]4C[C@@H]4F)n3)CC2)CC1
InChIKey: DXGHCUCZNOGMTC-MJGOQNOKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R transfected in doxycycline induced human Expi293F cells incubated for 1 hrs by HTRF-FRET analysis
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 505.04, ALogP 4.66, HBA 6, HBD 1, PSA 77.74, QED 0.64
Compound (SMILES): CC1(CN)CCN(c2nc3ncc(Sc4cccc(N)c4Cl)nc3s2)CC1
InChIKey: IJGBLGGHBZGSBN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421, ALogP 4.04, HBA 8, HBD 2, PSA 93.95, QED 0.61
Compound (SMILES): CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O
InChIKey: DRSITEVYZGOOQG-HXUWFJFHSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 348.44, ALogP 3.86, HBA 5, HBD 3, PSA 94.83, QED 0.5
Compound (SMILES): c1ccc(C[C@H]2C[C@@H](Cc3cccc4[nH]cnc34)N(CC3CCC3)C2)cc1
InChIKey: OZMNCHQBGCOAGS-UNMCSNQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.52, ALogP 4.84, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: BHLRKIWHCPZELB-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 662.03, ALogP 5.89, HBA 10, HBD 1, PSA 129.95, QED 0.2
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1CCCCCCN
InChIKey: CNVHYIAVACPEJD-VDXHMTHHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 743.91, ALogP 0.91, HBA 8, HBD 9, PSA 244.86, QED 0.06
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)O)C(=O)O
InChIKey: KFDKVZSVWGHKCY-SVBPBHIXSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by biotinylated NAD+-based luminescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 767.77, ALogP 1.07, HBA 9, HBD 7, PSA 268.5, QED 0.09
Compound (SMILES): C[C@@H](O)CC[C@H](C)Oc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)nn1
InChIKey: VXBUIEBBLRYYRO-KGLIPLIRSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to PKMYT1 (unknown origin) assessed as dissociation constant
Measurement: Kd <= 10 nM (pChEMBL 8)
Descriptors: MW 515.4, ALogP 4.76, HBA 9, HBD 2, PSA 115.05, QED 0.35
Compound (SMILES): COc1cc(Br)cc(C(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)c1
InChIKey: PTNDQOKISGKTJT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.3, ALogP 4.8, HBA 6, HBD 2, PSA 103.27, QED 0.46
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c(C(C)(C)C)c(-c3ccnc(N)n3)c2c1
InChIKey: HOUYDJOSCZATGR-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.47, ALogP 3.42, HBA 4, HBD 2, PSA 70.83, QED 0.7
Compound (SMILES): C[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: SCKCSBWLRKZBCZ-ZDUSSCGKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 351.43, ALogP 3.57, HBA 4, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): COC[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: PYJLURCNIRYCOE-BQBZGAKWSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 219.05
Compound (SMILES): C=CS(=O)(=O)Oc1cc(OC)c(OC)cc1C(=O)OC
InChIKey: LLBLOURHHYDISQ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.3, ALogP 1.34, HBA 7, HBD 0, PSA 88.13, QED 0.58
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)n2cncc12
InChIKey: WRFMHFPDBJJBHG-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 374.44, ALogP 4.48, HBA 5, HBD 1, PSA 65.44, QED 0.66
Compound (SMILES): O=C(O)/C=C/c1c(Cl)c(O)c(O)c(O)c1Br
InChIKey: CQSQEGJIYNNZQB-OWOJBTEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 3456 nM (pChEMBL 5.460000038146973)
Descriptors: MW 309.5, ALogP 2.32, HBA 4, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)C1C2CNCC21)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: ORNRQPXQVVJCHU-ADKGAKJNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 541.63, ALogP 4.3, HBA 5, HBD 5, PSA 119.14, QED 0.19
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(CC3CCCC3)c3c(NC(C)c4ccccn4)cccc23)cc1
InChIKey: VKLWKWCBTSPANS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 462.6, ALogP 6.61, HBA 5, HBD 1, PSA 70.71, QED 0.35
Compound (SMILES): Cc1c(-c2nnc(S)n2N=Cc2ccc(F)cc2)cnn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: LLTQIUGVKZYADU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate by fluorescence based analysis
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.53, ALogP 3.15, HBA 9, HBD 1, PSA 95.03, QED 0.37
Compound (SMILES): O/N=C(\Cc1ccc(Br)cc1)c1ccc(O)cc1O
InChIKey: FWPXBKAQCQNVFM-DTQAZKPQSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 322.16, ALogP 3.28, HBA 4, HBD 3, PSA 73.05, QED 0.46
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ccccn2)N=C(c2ccccc2)c2ccccc21
InChIKey: XNJZTZJIKGUNRJ-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 518.62, ALogP 3.18, HBA 7, HBD 3, PSA 115.79, QED 0.44
Compound (SMILES): c1cc2c(s1)CCN1CCNCC21
InChIKey: NLRRDRKYIZDCSD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 14175 nM (pChEMBL 4.849999904632568)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): CC1(c2noc([C@@H]3C[C@@H]3F)n2)CCN(C(=O)Nc2c(C#N)cccc2-c2ccc(C3CCC3)nc2)CC1
InChIKey: QGBIQQYAEBPFGC-YADHBBJMSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R transfected in doxycycline induced human Expi293F cells incubated for 1 hrs by HTRF-FRET analysis
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 500.58, ALogP 5.68, HBA 6, HBD 1, PSA 107.94, QED 0.48
Compound (SMILES): COc1cccc2c(N3CCC4(CC(NS(N)(=O)=O)C4)C3)ncnc12
InChIKey: UUKMEWBYGRXRMK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 363.44, ALogP 0.79, HBA 6, HBD 2, PSA 110.44, QED 0.83
Compound (SMILES): Fc1cccc(F)c1-c1ccncc1CN1C(c2ccco2)=NOC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl
InChIKey: NCOAFQYMHNPHON-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 587.85, ALogP 8.2, HBA 5, HBD 0, PSA 50.86, QED 0.22
Compound (SMILES): Nc1ccc(-c2cnc3cc(Br)ccc3n2)cc1
InChIKey: ADLXIKAQMKUKIN-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.16, ALogP 3.64, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CCN2C(=O)CC3(CC(C)(C)C(=O)N3S(=O)(=O)c3cccc(c3)C(=O)OCCOC(=O)[C@H](Cc3ccccc3)NC1=O)C2=O
InChIKey: KUMJMZQWTIJZMV-NSLGUBTKSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of SIRT3 (unknown origin)
Measurement: EC50 = 29370 nM (pChEMBL 4.53000020980835)
Descriptors: MW 738.82, ALogP 1.49, HBA 11, HBD 2, PSA 202.63, QED 0.34
Compound (SMILES): O=C1CC(=O)N(c2ccc(NC(=O)c3ccccc3F)cc2)c2ccc3ccccc3c2N1
InChIKey: IVOOYZCQKSALTQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 439.45, ALogP 5.24, HBA 3, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): COc1cn(Cc2cc(-c3ccc(N)nc3)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: OWQGFEXIAHMGNW-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 486.92, ALogP 3.24, HBA 10, HBD 1, PSA 126.63, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1
InChIKey: ANURDWPGRCCKGP-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 519.58, ALogP 3.61, HBA 7, HBD 3, PSA 109.16, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: PCFCHOBKEYTSLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4903 nM (pChEMBL 5.309999942779541)
Descriptors: MW 585.66, ALogP 1.69, HBA 8, HBD 3, PSA 155.04, QED 0.3
Compound (SMILES): N#Cc1nccc(C(=O)NCc2c[nH]c3ccc(OCc4ccccc4)cc23)n1
InChIKey: CSJWMLNIKZUZAI-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 383.41, ALogP 3.34, HBA 5, HBD 2, PSA 103.69, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2ccc(OC)c3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N12
InChIKey: ZCPTWZWAPHZUMM-UODBTFMRSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 548.61, ALogP 4.52, HBA 4, HBD 1, PSA 82.19, QED 0.49
Compound (SMILES): CC[C@H](C(=O)N1CCCC[C@@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCC(=O)N2CCN(CCCOc3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4cc3OC)CC2)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: WZGZVHMLXIWLRW-VTJQOFLFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1192.78
Compound (SMILES): CC(=O)N[C@@H](C(=O)N1C[C@H](O)[C@H](F)C1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: MNNVXLLCYGGFOQ-ISQHHOFKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to HIF-2alpha (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 490.6, ALogP 2.2, HBA 6, HBD 3, PSA 111.63, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\C(=O)c4cccc(Cl)c4C3=O)o2)c(Cl)c1
InChIKey: CIWMSZIURZAFCL-NTEUORMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 15 mins by absorbance based microplate reader analysis
Measurement: IC50 = 15930 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.21, ALogP 5.41, HBA 4, HBD 1, PSA 84.58, QED 0.46
Compound (SMILES): CN1CCC(Oc2c(/C=C/C(=O)O)cccc2Cc2ccccc2)CC1
InChIKey: YECGDKLKPCOHIN-ZHACJKMWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.45, ALogP 3.85, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): Cn1cnc2ccc(-c3nc4cnc(NC5CC5)nc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: LYFLJEMJXLNQRB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 475.46, ALogP 3.91, HBA 9, HBD 1, PSA 99.75, QED 0.4
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCC(F)CC2)c1
InChIKey: VUUOQURMAJRGRA-UHFFFAOYSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant human IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 287.31, ALogP 1.51, HBA 3, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): CC(C)(CF)N1C[C@@H](C(=O)Nc2nccn2Cc2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)[C@H](c2ccc(F)cc2F)C1
InChIKey: ZOQWXDZQZZXHIL-LOSJGSFVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as alpha-MSH-induced cAMP production incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 651.65, ALogP 5.93, HBA 6, HBD 2, PSA 90.7, QED 0.28
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3/SC(=S)N(c4ccc(Cl)cc4)C3=O)cc2)cc1
InChIKey: NIROBCWXLRHHDZ-FYJGNVAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin)
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 481.98, ALogP 6.02, HBA 5, HBD 1, PSA 66.84, QED 0.34
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2ncn1C1CCCCC1
InChIKey: DXWQYVCGWODWNZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.47, ALogP 5.95, HBA 4, HBD 1, PSA 54.81, QED 0.49
Compound (SMILES): O=c1c2cc(Cl)ncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)N2CCCCC2)c1
InChIKey: PKDONCOVRCUOHK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 488.78, ALogP 3.88, HBA 6, HBD 1, PSA 97.19, QED 0.44
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(N2CCOCC2)cn1)CC1CC1
InChIKey: RVOZRDFMNXGBCQ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 506.63, ALogP 3.77, HBA 6, HBD 1, PSA 91.84, QED 0.48
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1CO
InChIKey: DYQJHMYDAFUTCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 538.65, ALogP 4.62, HBA 8, HBD 3, PSA 126.49, QED 0.28
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)Nc3ccc(C(F)(F)F)cc3)n2c1
InChIKey: HNHDHIMUUCOXKU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 427.4, ALogP 5.65, HBA 3, HBD 1, PSA 46.4, QED 0.43
Compound (SMILES): Cc1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIKey: CXXWXVXAFPWDMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.81, ALogP 3.64, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1cn(Cc2cn(-c3ccccc3C(=O)O)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: OKXAHDIYQIKLPO-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 538.35, ALogP 3.74, HBA 10, HBD 1, PSA 129.95, QED 0.33
Compound (SMILES): C[C@H](N)C(=O)N1Cc2ccc(-c3cccc(-c4ccc5c(c4)OCCO5)c3C#N)cc2C1.Cl
InChIKey: MIIRFVXXHBKKQS-NTISSMGPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 425.49, ALogP 3.85, HBA 5, HBD 1, PSA 88.58, QED 0.69
Compound (SMILES): Cc1ccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)cc1
InChIKey: HCDQTZPBDDJMAV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 397.48, ALogP 4.58, HBA 6, HBD 1, PSA 63.17, QED 0.54
Compound (SMILES): COc1nc(O)c(C(=O)CC[C@H](C)[C@@H](Cl)CCl)c(O)c1OC
InChIKey: NCRHLVSOBLOSQS-YUMQZZPRSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 352.21, ALogP 2.96, HBA 6, HBD 2, PSA 88.88, QED 0.55
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1[C@H]1C[C@@H]2CN(C3CCS(=O)(=O)CC3)C[C@@H]2C1
InChIKey: NLHCTZMWUXFUOB-FNLKRUPLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using LRRKide as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by TR-FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.61, ALogP 3.07, HBA 7, HBD 0, PSA 73.02, QED 0.61
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: JZYHQVKFYFKUPJ-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.77, ALogP 3.94, HBA 6, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2Cl)nc(N(C)C)[nH]c1=O
InChIKey: HPEMJQIDOBKCJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to wild type HIV-1 reverse transcriptase assessed as inhibition constant
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 309.77, ALogP 3.09, HBA 3, HBD 1, PSA 48.99, QED 0.95
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(C(=O)NC3CCC(Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIKey: NKSVQPQJZWJRLO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH1 domain (unknown origin) by ADP-glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 841.86, ALogP 4.48, HBA 14, HBD 6, PSA 238.63, QED 0.1
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1Br)c1ccc(Cl)c(Cl)c1
InChIKey: KAKUASCLICGUOE-DUXPYHPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Allosteric inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.94, ALogP 5.83, HBA 3, HBD 2, PSA 57.53, QED 0.34
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: VTMSEPOGFRQPHZ-KTMVYASGSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 796.01, ALogP 6.85, HBA 10, HBD 3, PSA 175.43, QED 0.03
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-n4cc(CN5CCN(C(C)=O)CC5)nn4)cc3OC)nc2N1C1CCCC1
InChIKey: VMFJEWAMXOJGFF-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 588.72, ALogP 2.98, HBA 11, HBD 1, PSA 124.85, QED 0.42
Compound (SMILES): O=C1N=C(NC2CC2)c2ccc(C(F)(F)F)cc2C12CCc1ncccc12
InChIKey: TUKUTYAIWATLKZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.36, ALogP 3.37, HBA 3, HBD 1, PSA 54.35, QED 0.84
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2Cc1ccc(Cl)cc1
InChIKey: PECDLQCTBJKZHU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-Pro-AMC as fluorogenic substrate by measuring fluorescence intensity incubated for 30 mins
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.82, ALogP 0.96, HBA 7, HBD 1, PSA 85.15, QED 0.74