lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(Cl)c1)[C@H]1C[C@H](c2ccccc2)CN1C(=O)CCl
InChIKey: WELUOUAMWVTFIH-WMLDXEAASA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Inhibition of S100A4 (unknown origin) in presence of GSH by HTRF analysis
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 377.27, ALogP 3.9, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CN(C)CCSSCCNC(=O)C1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1
InChIKey: AHTLZLMZYZBDHQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 488.12, ALogP 3.8, HBA 6, HBD 1, PSA 61.88, QED 0.38
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(CC(F)(F)F)C32CCOCC2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: FOCPUPYZQLPPML-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 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 568.56, ALogP 3.66, HBA 10, HBD 2, PSA 133.31, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c(C(=O)O)c1
InChIKey: URGHSACKQGUUOP-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.22, ALogP 5.21, HBA 4, HBD 2, PSA 88.77, QED 0.61
Compound (SMILES): CCCN[C@@H](CC[C@H](N)C(=O)O)C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZDIZXAAADLAUDS-USHSWFAMSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2-SET domain (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 423.47, ALogP -1.02, HBA 11, HBD 6, PSA 194.66, QED 0.27
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3sccc3c2)n1
InChIKey: CVRPKXPTRNEHLS-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 incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 398.49, ALogP 6.38, HBA 6, HBD 1, PSA 70.83, QED 0.39
Compound (SMILES): Cn1c(CN2CC[C@H](N)C2)cc2c(-c3ccc(C#N)c(F)c3)c(-c3cccc(F)c3)ncc21
InChIKey: QHFVFKXFHWWIJJ-FQEVSTJZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 174.3 nM (pChEMBL 6.760000228881836)
Descriptors: MW 443.5, ALogP 4.59, HBA 5, HBD 1, PSA 70.87, QED 0.5
Compound (SMILES): NC(=O)c1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1cccs1
InChIKey: MTQZEUZRQKFUQM-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 358.38, ALogP 0.34, HBA 7, HBD 4, PSA 146.62, QED 0.5
Compound (SMILES): CC(C)(C)c1onc(-c2c(Cl)cccc2Br)c1COc1ccc(COc2cccc(C(=O)O)c2)cc1
InChIKey: BRCQOCHONWMOBG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 570.87, ALogP 7.91, HBA 5, HBD 1, PSA 81.79, QED 0.23
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccn2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: IDERTUMDSDJJFS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.42, ALogP 2.65, HBA 6, HBD 3, PSA 109.14, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1ccccc1OC(F)(F)F
InChIKey: OVELZVQQEDLUMX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 479.38, ALogP 6.32, HBA 3, HBD 2, PSA 67.01, QED 0.33
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4cnc(C)nc34)sc2c1
InChIKey: BTOOHSNETMHRHV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 63.56 nM (pChEMBL 7.199999809265137)
Descriptors: MW 355.85, ALogP 5.19, HBA 5, HBD 0, PSA 47.9, QED 0.5
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(CN3CCN(c4ccc(Br)cc4)CC3)cc2)C1=O
InChIKey: JOCKNFXTBKSDMV-UHFFFAOYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of PARL (unknown origin) using Ac-RRRAVFKLA-aminomethyl coumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by plate reader assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 470.41, ALogP 4.45, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)Nc3ccc(Cl)cc3)n2c1
InChIKey: GLJUNCVOYBJBRZ-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 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 393.85, ALogP 5.28, HBA 3, HBD 1, PSA 46.4, QED 0.51
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)c(C)c1
InChIKey: XKLPAQRGBKPAJI-NRFANRHFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 453.57, ALogP 5.07, HBA 5, HBD 1, PSA 70.87, QED 0.47
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: MSAMBFGEMQBMPJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1010.16
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3CN1CC2
InChIKey: HNEHERKEJZLWPP-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 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 513.52, ALogP 5.9, HBA 5, HBD 2, PSA 72.06, QED 0.44
Compound (SMILES): Cc1cc(Oc2ncn(C)n2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: ZWZWUEQIXSOLCB-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 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 330.37, ALogP 2.33, HBA 8, HBD 1, PSA 94.82, QED 0.79
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2ncnn2cn1
InChIKey: GXGAUJUPMXPSDV-TYOLEZHBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 521.59, ALogP 4.5, HBA 10, HBD 2, PSA 122.46, QED 0.3
Compound (SMILES): CC(C)(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2cccc(C(=O)O)c2)cc1
InChIKey: BOSOXUNPSIBVDM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 526.42, ALogP 7.8, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cnc(-c3ccc(CO)cc3)c(-c3ccccc3)n2)CC1
InChIKey: FDTNLMWXNUNDGG-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 450.54, ALogP 4.27, HBA 5, HBD 1, PSA 69.56, QED 0.49
Compound (SMILES): C=C(C(=O)Nc1ccc(Cc2ccccc2)cc1)C(F)(F)F
InChIKey: CTTQKBDXVHEZSY-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 305.3, ALogP 4.33, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)[C@H]3O[C@@H](n4cc(C#Cc5cncnc5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc12
InChIKey: FZDIXMFZOFAVRI-NBCVKUGOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 8His and SUMO tagged SARS-CoV-2 nsp14 N7-methyltransferase activity extracted from Escherichia coli using S-Adenosyl-L-methionine as substrate incubated for 30 mins by mass spectrometry
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 539.51, ALogP 0.88, HBA 12, HBD 4, PSA 191.51, QED 0.19
Compound (SMILES): COc1ccc(C2=CCN(C)CC2)cc1-n1cc(NS(=O)(=O)c2ccccc2)nn1
InChIKey: QXMCKWTUZBTIMS-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.51, ALogP 2.8, HBA 7, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)Cc1ccccc1F
InChIKey: BWQQFFICBZUNNA-FHARWVMTSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human Gal-fused LXRalpha expressed in HEK293 cells assessed as reduction in 22(R)-hydroxycholesterol induced activation incubated for 24 hrs by luciferase dual reporter assay
Measurement: IC50 = 14610 nM (pChEMBL 4.829999923706055)
Descriptors: MW 440.64, ALogP 6.31, HBA 2, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)c1cnc2ccccn12
InChIKey: KQQJJGJQELINAB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 390.49, ALogP 1.58, HBA 7, HBD 0, PSA 74.99, QED 0.62
Compound (SMILES): O=C(Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1)c1ccccc1Cl
InChIKey: XIIDDCHLKWEXLZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.8, ALogP 6.15, HBA 2, HBD 2, PSA 57.78, QED 0.42
Compound (SMILES): Nc1nc[nH]c(=O)c1NC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: OUMOQELZARCDHX-JTQLQIEISA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.37, ALogP 0.04, HBA 7, HBD 7, PSA 216.6, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCCNNC(=O)c1ccc(Br)cc1
InChIKey: LNHFZZNFMHKKAE-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 439.48, ALogP 7.16, HBA 2, HBD 2, PSA 41.13, QED 0.2
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CNCCCN)n3C)c2-c2ccc(C#N)cc2)cc1
InChIKey: PPTMFIOFBPVIQZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 691.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 409.54, ALogP 4.53, HBA 5, HBD 2, PSA 79.66, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C(=O)Nc3ccc(B(O)O)cc3)cc2)[C@H]1NC(C)=O
InChIKey: MSLRUFQHVRUIEC-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 537.42
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CCC3(CC2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)c2ccccc23)CC1
InChIKey: QWQOOEZQDUFGPE-HHHXNRCGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 3057 nM (pChEMBL 5.510000228881836)
Descriptors: MW 544.7, ALogP 2.57, HBA 5, HBD 1, PSA 84.4, QED 0.63
Compound (SMILES): CCCNCCCN.Cl.Cl
InChIKey: LIYIIEWSMNLJSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 116.21, ALogP 0.33, HBA 2, HBD 2, PSA 38.05, QED 0.51
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2c1
InChIKey: UNVXSOWQTLTJLV-JSGCOSHPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 361.37, ALogP 3.45, HBA 5, HBD 2, PSA 54.25, QED 0.75
Compound (SMILES): O=C1C=CC(=O)N1CCc1c[nH]c2ccccc12
InChIKey: JKNRBJLJUMPNSO-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 240.26, ALogP 1.64, HBA 2, HBD 1, PSA 53.17, QED 0.83
Compound (SMILES): O=C1CCC(c2cccc3cn[nH]c23)C(=O)N1
InChIKey: BTIQEFSRHZVUSF-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 229.24, ALogP 1.08, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c3ccccc3n(Cc3c(F)ccc(F)c3F)c2cn1
InChIKey: TZKISTIIUYNPPV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 446.43, ALogP 4.98, HBA 4, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2c(-c3ccc([N+](=O)[O-])cc3)ccc3c2CCC3)cc1
InChIKey: LPOMULBRRNFRGH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.5, ALogP 4.57, HBA 5, HBD 2, PSA 118.41, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Nc3ncnc4c3cnn4-c3cccc(Br)c3)cc2)cc1
InChIKey: IIWGCSRRRFGNRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate preincubated for 1 hr followed by substrate addition and measured after 1.5 to 2 hrs by ELISA analysis
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 515.37, ALogP 5.58, HBA 7, HBD 2, PSA 93.96, QED 0.31
Compound (SMILES): CCCS(=O)(=O)NCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
InChIKey: QPTFNSJRAXSRLU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 601.13, ALogP 2.95, HBA 9, HBD 4, PSA 148.66, QED 0.26
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)c(F)c1
InChIKey: XXRNKKZZTGTIRX-UHFFFAOYSA-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 = 16080 nM (pChEMBL 4.789999961853027)
Descriptors: MW 362.31, ALogP 4.25, HBA 4, HBD 1, PSA 84.58, QED 0.56
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(N4CCN(C(=O)CCCCCCCCNC(=O)c5ccc(O[C@H]6CC[C@H](NC(=O)Nc7ccc(OC(F)(F)F)cc7)CC6)cc5)CC4)cc3C2=O)C(=O)N1
InChIKey: JYXZGYMHTGMDJX-LFHXKVDGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 917.98, ALogP 6.31, HBA 10, HBD 4, PSA 195.79, QED 0.09
Compound (SMILES): Cn1ncc2c(-c3ccc(C(=O)Nc4ccccc4C(=O)O)o3)cccc21
InChIKey: VZMZKTFILCEEHG-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.36, ALogP 3.78, HBA 5, HBD 2, PSA 97.36, QED 0.58
Compound (SMILES): CCOc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(CCC(=O)N(C)C)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: FJZKDFOFWXPQFW-JQFXNRFXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 605.71, ALogP 6.26, HBA 7, HBD 2, PSA 103.41, QED 0.21
Compound (SMILES): C/C=C1/C[N+]2(C)CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@@H]32)Nc1ccc(Br)cc14.[Br-]
InChIKey: ZJOIKQRZZPQROW-HCMRMNMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.34, ALogP 3.74, HBA 3, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: KDKFOWLSJKGLLA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 928.06, ALogP 4.59, HBA 13, HBD 2, PSA 171.75, QED 0.16
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3cccc(B(O)O)c3)c(B(O)O)c2)[C@H]1NC(C)=O
InChIKey: RHGWERZSPAYXOG-WYMJOSIYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 568.24
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cc(F)cc2OCCOc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: MWZZGDZVKMSSDE-MSOLQXFVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12C mutant (unknown origin) assessed as human SOS catalyzed nucleotide exchange measured after 60 mins by TR-FRET based guanine nucleotide exchange assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 620.63, ALogP 4.77, HBA 9, HBD 0, PSA 102.68, QED 0.3
Compound (SMILES): COc1ccccc1-c1cc(-c2ccc(Br)cc2)nc(NC(=S)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)n1
InChIKey: GIQDTNIQQOOGLS-CMPUJJQDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 incubated for 30 mins by microplate reader assay
Measurement: IC50 = 24.32 nM (pChEMBL 7.610000133514404)
Descriptors: MW 745.61, ALogP 3.95, HBA 13, HBD 2, PSA 173.5, QED 0.17
Compound (SMILES): CCOc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: QUPHPZFADGYXCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of wildtype EGFR (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 636.71, ALogP 7.39, HBA 7, HBD 4, PSA 132.47, QED 0.12
Compound (SMILES): CN(C)CCN(C)c1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cc(Br)c(N)nc3c2)[C@@H](O)[C@H]1O
InChIKey: VUNHVHKPLAHAKH-QMTRIVCPSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 568.52, ALogP 3.24, HBA 9, HBD 3, PSA 116.56, QED 0.3
Compound (SMILES): CCOc1cccc(-c2cccc(Cl)c2)c1S(=O)(=O)NC(=O)c1cc2c(C)cc(OC)cc2o1
InChIKey: UPPZGKACNKRTFH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.97, ALogP 5.59, HBA 6, HBD 1, PSA 94.84, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN2C(=O)CC(SC[C@H](NC(C)=O)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC3=CNC4C=CC=CC34)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C2=O)C(C)C)cc1)C(C)C
InChIKey: ZIEHADGVVHAHHL-RIKQZRAFSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 in human PC-3 cells assessed as inhibition by radioligand displacement assay
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 2953.59
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(NC4CCC5(CNC5)C4)n3)n2c1
InChIKey: YEZSPJXJBLNYQO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 369.42, ALogP 3.89, HBA 5, HBD 2, PSA 54.25, QED 0.73
Compound (SMILES): O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1cnc2n1CCOC2
InChIKey: AOURTPNGWDVVHL-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.38, ALogP 3.27, HBA 5, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): C#CCN(C)Cc1cccc(N(C)C(=O)c2cc(C(C)C)c(O)cc2O)c1
InChIKey: MSVQTIIZYCTYDA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human recombinant HSP90alpha using geldanamycin as substrate incubated for 30 min by fluorescence polarization-based quantification method
Measurement: IC50 = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.46, ALogP 3.56, HBA 4, HBD 2, PSA 64.01, QED 0.77
Compound (SMILES): CNC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)cc1NC(N)=O
InChIKey: PNKJOGNZCNSOGF-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 343.33, ALogP 3.28, HBA 3, HBD 3, PSA 84.22, QED 0.8
Compound (SMILES): C=C(C(=O)Nc1cc(OC)c(OC)c(OC)c1)C(F)(F)F
InChIKey: PBCMONLVMMQRGL-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 305.25, ALogP 2.77, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): CS1(=O)=N[Se]c2cccc(Cl)c21
InChIKey: NTWKNHCUMGMHEE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.61
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)cc1
InChIKey: UUGALWJSNBNHCG-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 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 499.57, ALogP 1.46, HBA 7, HBD 3, PSA 126.53, QED 0.47
Compound (SMILES): Cc1cc(C)c(-c2ccc(NC(C)C)nn2)c(O)c1
InChIKey: GJEGSAVRVPUKEQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human THP-1 cells assessed as reduction in nigericin induced IL-1beta secretion preincubated for 1 hr followed by nigericin addition and measured after 3 hrs by HTRF method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 257.34, ALogP 3.29, HBA 4, HBD 2, PSA 58.04, QED 0.89
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc2O)cc1
InChIKey: AZLGXVPIUFTROL-UKTHLTGXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 397.43, ALogP 4.54, HBA 6, HBD 1, PSA 77.24, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(NC(=O)NCC4COC4)cc3CN1CC2
InChIKey: MRUWHZCVFYHZCX-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 = 2648 nM (pChEMBL 5.579999923706055)
Descriptors: MW 423.51, ALogP 3.13, HBA 5, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): CNS(=O)(=O)c1ccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)cc1
InChIKey: MYWACJIGTNOHAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 612.76, ALogP 4.9, HBA 9, HBD 3, PSA 140.47, QED 0.23
Compound (SMILES): CCOc1nc(-c2ccc(OCC3CC3)cc2)sc1C(=O)O
InChIKey: JLIZXQKQCUBPOP-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 319.38, ALogP 3.7, HBA 5, HBD 1, PSA 68.65, QED 0.84
Compound (SMILES): O=C(NCc1cccs1)c1cc2c3ccccc3n(Cc3cc(F)c(F)c(F)c3)c2cn1
InChIKey: ZYWRUWKRHXGNFZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 56230 nM (pChEMBL 4.25)
Descriptors: MW 451.47, ALogP 5.65, HBA 4, HBD 1, PSA 46.92, QED 0.35
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCCCC1
InChIKey: MEFDDENEEVLEBY-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 419.96, ALogP 5.07, HBA 4, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(-c3cccc(C#N)c3)c2C)n1
InChIKey: NCUFVTYEYULHMZ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 389.46, ALogP 3.16, HBA 7, HBD 3, PSA 103.09, QED 0.51
Compound (SMILES): CC1(Nc2nc(Cl)ncc2[N+](=O)[O-])CCS(=O)(=O)C1
InChIKey: FGVDNPKVXGEMDP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 53450 nM (pChEMBL 4.269999980926514)
Descriptors: MW 306.73, ALogP 1.03, HBA 7, HBD 1, PSA 115.09, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2C2=CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: AQULSVMQCMBJRL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of human recombinant KIF18A (1 to 374) assessed as luminescence measured after 70 mins by ADP-Glo motor assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 560.67, ALogP 4.96, HBA 6, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)[C@@H]2C=C[C@H]1C2
InChIKey: RIVMTRITAVCXHN-PPZCWDAYSA-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 376.38, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3cc4c(c(O)c31)[C@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-OALUTQOASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): CCCCNc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1
InChIKey: LNRICVNFROTZQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 383.46, ALogP 5.42, HBA 6, HBD 1, PSA 68.25, QED 0.4
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: OUQLCSAVFXMEPW-DEOSSOPVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): CCCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccs1
InChIKey: DQYGQKHUIJMPOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.5, ALogP 3.69, HBA 5, HBD 2, PSA 67.15, QED 0.68
Compound (SMILES): CC(C)(CO)Nc1ccc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1
InChIKey: CQVAPTJICFLJMU-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 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 508.64, ALogP 4.12, HBA 6, HBD 3, PSA 111.63, QED 0.36
Compound (SMILES): OCCNCc1cccc(Nc2nnc(-c3ccccc3)o2)c1
InChIKey: AMACZHFRBVVRRI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.36, ALogP 2.56, HBA 6, HBD 3, PSA 83.21, QED 0.58
Compound (SMILES): O=C(NCc1cccnc1)c1cc2c3cc(Br)ccc3n(Cc3cc(F)c(F)c(F)c3)c2cn1
InChIKey: KNIZCIGWMVUBNV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 56210 nM (pChEMBL 4.25)
Descriptors: MW 525.33, ALogP 5.74, HBA 4, HBD 1, PSA 59.81, QED 0.3
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)CC(C)C)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: ZJASUSZPQHCLNW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 926.14, ALogP 4.34, HBA 13, HBD 2, PSA 188.82, QED 0.17
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cccc4ccccc34)no2)cc1O
InChIKey: APJFAXNIRDDARV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 3831 nM (pChEMBL 5.420000076293945)
Descriptors: MW 389.37, ALogP 3.08, HBA 6, HBD 3, PSA 125.55, QED 0.48
Compound (SMILES): O=C(O)CNC(=O)c1ccc(-c2cn(Cc3ccccc3)nn2)cn1
InChIKey: XNTJMLSHYPDWFL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 337.34, ALogP 1.2, HBA 6, HBD 2, PSA 110, QED 0.7
Compound (SMILES): NC1=CC(=O)c2ccc(-c3cncnc3)nc2C1=O
InChIKey: OLKWVGFCNRHXNN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 35420 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.23, ALogP 0.76, HBA 6, HBD 1, PSA 98.83, QED 0.8
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2F)c(=O)[nH]1
InChIKey: AYIQOHIKYMTQKG-VIFPVBQESA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 451.37, ALogP -0.23, HBA 8, HBD 8, PSA 242.62, QED 0.26
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4cnc(OC5CCCC5)nc34)sc2c1
InChIKey: PBDSEZKTYNUKIT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 425.94, ALogP 6.2, HBA 6, HBD 0, PSA 57.13, QED 0.39
Compound (SMILES): Cn1c(=O)n([C@@H]2CCC(=O)NC2=O)c2cccc(C#CCOC3CCN(C[C@H]4CC[C@H](n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIKey: NQGKNAVUMAHSQN-OBGUGQLPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to GST-tagged/TEV-fused IRAK4 (1 to 460 residues) (unknown origin) extracted from baculovirus expression system incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 865.94, ALogP 3.99, HBA 15, HBD 2, PSA 175.15, QED 0.15
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c2ncc(N3CCOCC3)nc2c2c(N)ncnc21
InChIKey: RNVTVNLLKKOXGW-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 391.44, ALogP 2.1, HBA 9, HBD 2, PSA 115.21, QED 0.53
Compound (SMILES): COC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIKey: MLLSIUNWGHFPHR-VEWVQLFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6-his taggedSARS-Cov-2 3-CL protease using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 28.89 nM (pChEMBL 7.539999961853027)
Descriptors: MW 558.6, ALogP 1.3, HBA 6, HBD 3, PSA 133.91, QED 0.3
Compound (SMILES): CC(C)[C@H]1CCN1Cc1cc2cnc(NC(=O)c3ccc4nncn4c3)cc2[nH]1
InChIKey: WVMVURCRCOOPSV-GOSISDBHSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) (1 to 148 residues) preincubated with compound for 1 hr followed by alpha-bead addition and measured after 30 mins under dark condition by Alphascreen assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.46, ALogP 3.09, HBA 6, HBD 2, PSA 91.21, QED 0.55
Compound (SMILES): Cc1cc(=O)oc2cc(S(=O)(=O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc12
InChIKey: HYVXIYWWYFAPLD-AEVYOOLXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 8His and SUMO tagged SARS-CoV-2 nsp14 N7-methyltransferase activity extracted from Escherichia coli using S-Adenosyl-L-methionine as substrate incubated for 30 mins by mass spectrometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 473.47, ALogP -0.08, HBA 12, HBD 3, PSA 183.66, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2C2=CCC3(CC2)CC3)nc(C2CCC(F)(F)CC2)n1
InChIKey: UPWSFAWAMHCHSF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of human recombinant KIF18A (1 to 374) assessed as luminescence measured after 70 mins by ADP-Glo motor assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 560.67, ALogP 5.41, HBA 6, HBD 3, PSA 121.28, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)cc3CN1CC2
InChIKey: QLVMEJODLSQJTN-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 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 527.54, ALogP 5.58, HBA 5, HBD 2, PSA 72.06, QED 0.44
Compound (SMILES): Cc1scc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N[C@H](CO)C(=O)N[C@H](C)C(N)=O)c1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(C)C
InChIKey: LPVSLGCXGRBZJR-RYUPIVHXSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1509.78
Compound (SMILES): Cc1nc(-c2ccc(OCC3CC3)c(C(F)(F)F)c2)sc1C(=O)O
InChIKey: SYRRSSAPGZYTNF-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 71.58 nM (pChEMBL 7.139999866485596)
Descriptors: MW 357.35, ALogP 4.62, HBA 4, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C(=O)N[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(C)(C)C)cc2)ccn1
InChIKey: KQKZWQWSLMTLIX-HSZRJFAPSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 546.98, ALogP 6.16, HBA 4, HBD 3, PSA 100.19, QED 0.34
Compound (SMILES): Cc1cc(-c2ccc3nc(C)n(Cc4ccccc4)c3c2)cn(C)c1=O
InChIKey: XRSXZSHIDAVEDL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of [Lys(5,8,12,16)Ac]H4(1 to 21)-biotin from GST-tagged BRD4 BD1 (unknown origin) incubated in dark for 3 hrs by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.43, ALogP 4.07, HBA 4, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(=O)NC1CC1
InChIKey: YZDLSWZMEUYIOS-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 401.59, ALogP 5.95, HBA 3, HBD 1, PSA 55.4, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc2O)cc(OC)c1OC
InChIKey: OWKOEGPVOFSDSF-PKNBQFBNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 457.49, ALogP 4.56, HBA 8, HBD 1, PSA 95.7, QED 0.31
Compound (SMILES): O=c1c(N2CCOCC2)nc2cnc(-c3cnc4cccnn34)cc2n1Cc1ccccc1
InChIKey: PEUNTVJOKLUGGL-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 439.48, ALogP 2.39, HBA 9, HBD 0, PSA 90.44, QED 0.42