lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(/C=C/c4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIKey: QKXGTJDGDYIKQD-FFUNVAGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 515.62, ALogP 5.33, HBA 5, HBD 0, PSA 71.33, QED 0.26
Compound (SMILES): COc1ccnc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1
InChIKey: UUWJZAUXJZLZKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 474.55, ALogP 3.08, HBA 11, HBD 2, PSA 114.11, QED 0.42
Compound (SMILES): COc1cc2c[n+](CCO)c3ccc(F)cc3c2cc1I.[Br-]
InChIKey: SOOWUVCTEMWLOA-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.19, ALogP 3.03, HBA 2, HBD 1, PSA 33.34, QED 0.42
Compound (SMILES): Nc1n[nH]c(=O)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(C(F)(F)F)c1)cn2CC1CC1
InChIKey: QJLZEFYNUCJINC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 124.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 507.52, ALogP 4.53, HBA 5, HBD 2, PSA 97.01, QED 0.41
Compound (SMILES): Cc1ccc(-n2c(=O)c(-c3ccc4nn(C)cc4c3)cc3[nH]nc(C4CC4)c32)cc1
InChIKey: FUDRFQBOFZGCEP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 395.47, ALogP 4.45, HBA 5, HBD 1, PSA 68.5, QED 0.49
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(C#N)c(c1)OC/C=C\CN2
InChIKey: VRIFHRFJAFIDKD-ARJAWSKDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 364.41, ALogP 2.59, HBA 7, HBD 3, PSA 111.96, QED 0.7
Compound (SMILES): O=C(c1ccccc1)n1cc(-c2nc3cc(Cl)ccc3[nH]c2=O)c(=O)[nH]1
InChIKey: GRBOIXVGKXKYGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 366.76, ALogP 2.42, HBA 5, HBD 2, PSA 100.61, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H]2CC[C@H](O)CC2)ccc1-c1cnc2c(N)c(Cl)ccn12
InChIKey: BPCRDYOOHIXMPZ-HDJSIYSDSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q92569
Assay: Inhibition of P13Kgamma (unknown origin) in the presence of ATP by scintillation proximity assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.95, ALogP 3.13, HBA 6, HBD 3, PSA 109.72, QED 0.58
Compound (SMILES): Cc1cc(CN2CCN(c3ncc(C(F)(F)F)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: CNSDIANIGRQALJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.48, ALogP 3.68, HBA 6, HBD 1, PSA 78.79, QED 0.72
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2/C1=C/c1cnc[nH]1
InChIKey: COIMXAMKGFRYML-NVNXTCNLSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 398.34, ALogP 4.17, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): CC(NC(=O)c1cccc(OCc2cccnc2)c1)(C(=O)O)c1ccccc1
InChIKey: DVHIUCRLOACSMB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 376.41, ALogP 3.39, HBA 4, HBD 2, PSA 88.52, QED 0.66
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC(C)(C)C
InChIKey: NTBRILZWZVDLBS-DKJCSDNDSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 518.63, ALogP 4.16, HBA 5, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): CCOC(=O)CCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: STMNCCIBNBNPDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.79, ALogP 3.72, HBA 4, HBD 0, PSA 48.3, QED 0.58
Compound (SMILES): O=C(C[C@H](Cc1ccc(O)cc1)n1nncc1CNS(=O)(=O)c1ccc(-c2ccccn2)s1)NO
InChIKey: LWNJKRUKVSPFJT-INIZCTEOSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using R-AMC as substrate
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 514.59, ALogP 2.27, HBA 10, HBD 4, PSA 159.33, QED 0.19
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: JMZXYZSTEKMPDV-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 446.49, ALogP 2.76, HBA 7, HBD 2, PSA 89.64, QED 0.42
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(N5CCC(F)(F)C5)CC4)nn3)CC2)cc1Cl
InChIKey: YYSCLRQELCGADG-XUTJKUGGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T cells co-transfected with luciferase reporter gene assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luminescence plate reader analysis
Measurement: IC50 = 37.65 nM (pChEMBL 7.420000076293945)
Descriptors: MW 545.03, ALogP 4.43, HBA 7, HBD 1, PSA 94.38, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2CCOc2ccc(Cl)cc2)n(C)c1=O
InChIKey: LYTOXYLKNVJQTN-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 492.97, ALogP 3.3, HBA 8, HBD 2, PSA 98.87, QED 0.35
Compound (SMILES): CN1CC[C@H](OC(=O)[C@@H]2[C@H]3C[C@H]4c5[nH]c6ccccc6c5CCN4C[C@@H]3CC[C@@H]2O)C1
InChIKey: BYRAPCDNKKBHQX-MLBFCADUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 423.56, ALogP 2.72, HBA 5, HBD 2, PSA 68.8, QED 0.73
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4ccc(C(=O)N5CCCN(C)CC5)cn4)c3)cc21
InChIKey: AKVXZHCGYWIYJU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.58, ALogP 3.99, HBA 8, HBD 1, PSA 92.07, QED 0.47
Compound (SMILES): COc1cccc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)c1
InChIKey: HHTVRGGULXZWAQ-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.51, ALogP 2.45, HBA 8, HBD 2, PSA 97.2, QED 0.58
Compound (SMILES): COc1cc(C(=O)NNc2nc(-c3cc4ccccc4oc3=O)cs2)cc(OC)c1OC
InChIKey: QEEDUMPROBPDTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 453.48, ALogP 3.7, HBA 9, HBD 2, PSA 111.92, QED 0.32
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Cc2c(F)cccc21
InChIKey: YOQNHHOFSRWCMD-UXBLZVDNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.26, ALogP 3.06, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): C(#CC1CC1)c1cc2n(n1)CCCN2c1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIKey: PXAKIGRTDJTWAO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 400.44, ALogP 3.45, HBA 8, HBD 1, PSA 77.33, QED 0.67
Compound (SMILES): Cc1ccc(Nc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1Cl
InChIKey: YRONSGXPUSDUJN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 354.79, ALogP 4.86, HBA 4, HBD 3, PSA 82.45, QED 0.62
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)c1cc3cnccc3[nH]1)c1nnc(C)n1-2
InChIKey: CDSZJHIMMCJWDW-SANMLTNESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 675.22, ALogP 4.65, HBA 10, HBD 3, PSA 148.41, QED 0.15
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIKey: KHCXNFSJZZHSQD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 343.34, ALogP 3.91, HBA 5, HBD 1, PSA 92.05, QED 0.61
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1csc(C(=O)NCc2ccc(F)c(Cl)c2)c1
InChIKey: SBGIFFZKDJEJLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 456.93, ALogP 4.71, HBA 7, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): C[C@H](CCC[C@H](C)C(=O)NS(C)(=O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: HYAMMLXARLTFPW-IQJMWHLXSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Agonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 491.74, ALogP 5.65, HBA 4, HBD 1, PSA 80.31, QED 0.47
Compound (SMILES): COc1ccnc(N(C)CCNC(C)=O)n1
InChIKey: UTFYDOYWCOWNJX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Antagonist activity at human MT1 receptor by BRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 224.26, ALogP 0.06, HBA 5, HBD 1, PSA 67.35, QED 0.77
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)C=CS(=O)(=O)O4)ccc2F)C[C@H](C)O1
InChIKey: ZNEJHCCREQHQMJ-OKILXGFUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 496.54, ALogP 2.57, HBA 7, HBD 1, PSA 119.08, QED 0.65
Compound (SMILES): Oc1cc(O)c2c(c1)CC(c1cc(O)c(O)c(O)c1)NC2
InChIKey: JYCZBZWOFWADHA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by UFLC-based fluorimetric analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 289.29, ALogP 1.6, HBA 6, HBD 6, PSA 113.18, QED 0.44
Compound (SMILES): CC(=O)c1cccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1
InChIKey: XBTVLQSGUDFJIU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.42, ALogP 3.8, HBA 6, HBD 1, PSA 68.92, QED 0.73
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(OC(F)(F)F)c4)CC3)c12
InChIKey: XOSKGVORWORZSZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 417.39, ALogP 4.49, HBA 4, HBD 2, PSA 83.14, QED 0.66
Compound (SMILES): CC(C)NCCOc1ncc(-c2cc3c4c(cnc3cc2F)N(C)C(=O)C42CCC2)cc1NS(C)(=O)=O
InChIKey: DFPIFDHNNWOIDD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human HCT-116 cells measured after 1 hr by Bradford assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 527.62, ALogP 3.58, HBA 7, HBD 2, PSA 113.52, QED 0.43
Compound (SMILES): COc1ccc(N2CC(c3nc4ccccc4n3C)CC2=O)cc1Br
InChIKey: XXWGGVNZBBAYDQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 3017.5 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.28, ALogP 3.86, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): Clc1cccc(-c2c[nH]c3cc(CN4CCNCC4)cnc23)c1Cl
InChIKey: NKONIRQVPNDGTO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 361.28, ALogP 3.94, HBA 3, HBD 2, PSA 43.95, QED 0.74
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N\c1ccc(-c2ccccc2)cc1
InChIKey: FQSHYVPGMAAHSJ-KRYSQPQISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared in presence of 365 nm UV light irradiation) by ADP-Glo reagent based assay
Measurement: IC50 = 88.35 nM (pChEMBL 7.050000190734863)
Descriptors: MW 531.62, ALogP 7.65, HBA 8, HBD 0, PSA 91.08, QED 0.2
Compound (SMILES): O=C(CO)Nc1cccc(NC(=O)c2cccnc2)c1
InChIKey: ZKSUZZIQWIUBCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.28, ALogP 1.26, HBA 4, HBD 3, PSA 91.32, QED 0.78
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2cccnc12
InChIKey: YKZKYNYJWKNWKI-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 371.41, ALogP 2.42, HBA 9, HBD 3, PSA 144.35, QED 0.5
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CCCCCCO)cc1
InChIKey: PGJVVBPSNKVSTF-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 338.45, ALogP 4.19, HBA 4, HBD 1, PSA 47.28, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)[C@H](c1cccnc1)N(C(=O)C(Cl)Cl)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: LEOCNIZCHQOMFL-IBVKSMDESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 cysteine protease main protease
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 518.44, ALogP 6.5, HBA 3, HBD 1, PSA 62.3, QED 0.27
Compound (SMILES): Cc1cc(CN2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: GDPFIUVBXDPQQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.49, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4cccc5ccccc45)c3c2)COc2ccccc21
InChIKey: PVEWIGOTDMRJPA-VWLOTQADSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 461.52, ALogP 5.14, HBA 3, HBD 2, PSA 74.43, QED 0.39
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCCN(C)CC5)ccn4)c3)cc21
InChIKey: GYGIXVNDVQQAPJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 470.58, ALogP 3.99, HBA 8, HBD 1, PSA 92.07, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)CCCC(=O)Nc2sc(C)c(C)c2C(N)=O)c(C(N)=O)c1C
InChIKey: VDNAKRUIARBLPX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of GST-tagged human FKBP51 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.56, ALogP 2.99, HBA 6, HBD 4, PSA 144.38, QED 0.5
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc2nc[nH]c2c1
InChIKey: PFKZERNIQQNCKX-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of forskolin-reduced cAMP production incubated for 30 mins by cAMP-Glo assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 301.73, ALogP 3.23, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): Cc1noc(C[S+]([O-])c2ccc(C(=O)N3CCN(c4cccc(Cl)c4)[C@@H](C)[C@@H]3C)cc2Cl)n1
InChIKey: DKJCQMKQOFIKQS-DOIAIUNCSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.44, ALogP 4.73, HBA 6, HBD 0, PSA 85.53, QED 0.46
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1F
InChIKey: ZZNHNGWYLUNNCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 5.91 nM (pChEMBL 8.229999542236328)
Descriptors: MW 417.49, ALogP 4.19, HBA 5, HBD 1, PSA 57.28, QED 0.54
Compound (SMILES): O=C1Nc2ccccc2C1=Cc1cnc[nH]1
InChIKey: VEEGZPWAAPPXRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 211.22, ALogP 1.9, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)c2nc3ccc(O)cc3s2)c(OC)c1
InChIKey: IGXPOLJDAIUXGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 344.39, ALogP 2.95, HBA 6, HBD 2, PSA 80.68, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)N[C@@H]1[C@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: RWZSQFONNWMIFL-SMHQJORMSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 494.49, ALogP 3.55, HBA 5, HBD 2, PSA 101.57, QED 0.6
Compound (SMILES): COC(=O)c1ccc2[nH]cc(C(=O)C(=O)NC3CCN(c4ccc(C)cc4Cl)C3=O)c2c1
InChIKey: ZSATYRRCVARMFY-UHFFFAOYSA-N
Target: Galactosylgalactosylxylosylprotein 3-beta-glucuronosyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94766
Assay: Binding affinity to CM5 sensor chip immobilized human B3GAT3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 3962 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.88, ALogP 3.02, HBA 5, HBD 2, PSA 108.57, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(Cc2ccccc2)c1=O
InChIKey: DAGRIWYZGLSYMR-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.04, ALogP 4.78, HBA 7, HBD 2, PSA 89.64, QED 0.29
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccccc2)c1)c1nccs1
InChIKey: NQONSRIXLNWNED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 11.32 nM (pChEMBL 7.949999809265137)
Descriptors: MW 442.55, ALogP 4.28, HBA 8, HBD 2, PSA 79.1, QED 0.46
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3CCOCC3)nn2)c2ncn(C)c2n1
InChIKey: GXELZXDURVDKHP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 443.47, ALogP 2.71, HBA 11, HBD 1, PSA 126.9, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C1C=CCC1C(c1ccc(O)cc1)N2
InChIKey: XUWSWYZBVAMUFX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 308.34, ALogP 4.13, HBA 4, HBD 2, PSA 75.4, QED 0.5
Compound (SMILES): N#CCc1ccc(OC[C@H](O)Cn2cnc3ccc(Cl)cc3c2=O)cc1
InChIKey: GABJHGXONDUXIN-OAHLLOKOSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at PqsR in wild-type Pseudomonas aeruginosa PAO1 assessed as reduction in AQ level at 0.2 uM by LCMS/MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.81, ALogP 2.56, HBA 6, HBD 1, PSA 88.14, QED 0.72
Compound (SMILES): COc1ccc(C(O)(c2ccc(OC(F)(F)F)cc2)C2(C)CN(C)C2)cc1
InChIKey: XDEVMJHILLSXKL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 381.39, ALogP 3.78, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): CC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: DGHAUZFDWIZFRM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rh110 substrate by fluorescence based analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 514.63, ALogP 2.8, HBA 8, HBD 2, PSA 119.27, QED 0.39
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4c(ccn4C)c3)c3c(N)ncnc32)CC1
InChIKey: PNUJJFSOEXQBMC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 137.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 417.52, ALogP 3.22, HBA 7, HBD 1, PSA 94.86, QED 0.55
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: AASNMPBNCSJNJG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 717.88, ALogP 2.65, HBA 7, HBD 6, PSA 152.93, QED 0.12
Compound (SMILES): N#Cc1cnn2c(NCCO)cc(Nc3cccc(-n4cnnc4)c3)nc12
InChIKey: FGRZTKFLVIWMEW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.37, ALogP 1.33, HBA 10, HBD 3, PSA 128.98, QED 0.47
Compound (SMILES): C[C@H](C[C@H](CO)NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: BLBHPKKKTVUSPA-UKRRQHHQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(N3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate preincubated for 5 mins followed by enzyme addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 358.39, ALogP 2.1, HBA 5, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: DFIYDVNNEXVLIR-LBPRGKRZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 375.35, ALogP 2.44, HBA 3, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): CCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cc1ccc(C(=O)NO)cc1
InChIKey: WWKUISCUIVGTRI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal his/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 437.54, ALogP 3.39, HBA 4, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1cccc(Cl)c1
InChIKey: KQODQAWLHWCHSA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 46340 nM (pChEMBL 4.329999923706055)
Descriptors: MW 401.9, ALogP 5.31, HBA 2, HBD 3, PSA 56.92, QED 0.44
Compound (SMILES): O=C(NCc1ccco1)c1cccn1Cc1ccc(-c2ccccc2)cc1
InChIKey: OBFXNRCXGLKLIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 4.73, HBA 3, HBD 1, PSA 47.17, QED 0.54
Compound (SMILES): C[C@@H](COCCC(=O)NCCN(C)c1ncc(C(=O)NO)cn1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: TWBMNJILNLYDBC-NSHDSACASA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.45, ALogP 0.16, HBA 10, HBD 5, PSA 174.46, QED 0.15
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: MECQLAALMULTBL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 700.88, ALogP 2.93, HBA 8, HBD 5, PSA 150.13, QED 0.14
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4c(F)cccc4C(F)(F)F)c3n1)CN(C)CC2
InChIKey: SPXTVKHGMANNHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 8.53 nM (pChEMBL 8.069999694824219)
Descriptors: MW 528.51, ALogP 4.32, HBA 8, HBD 2, PSA 98.3, QED 0.37
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(-c4c(OC)cccc4OC)c3n1)CN(C)CC2
InChIKey: YHUPYURNQQRVDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 74.51 nM (pChEMBL 7.130000114440918)
Descriptors: MW 488.55, ALogP 3.12, HBA 10, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): CC(Cc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)O
InChIKey: QSMMDWRCUFTRDL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 307.35, ALogP 4.27, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: WQDFAUJSOUQVHN-YDPTYEFTSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of N-terminal 6His-tagged human recombinant TMPRSS2 (106 to 492 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 754.91, ALogP 3.34, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2cc3n(n2)C(c2ccc(Cl)cc2)CCN3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: ZPRHYXBZQWXGEF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 783.27, ALogP 7.14, HBA 12, HBD 4, PSA 195.4, QED 0.08
Compound (SMILES): O=C(NCCc1cccc(F)c1)[C@@H](c1cncnc1)N(C(=O)[C@@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: RJJPCRHOHYRIJX-WOJBJXKFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 cysteine protease-Mpro assessed as inhibition constant
Measurement: Ki = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 570.92, ALogP 6.24, HBA 4, HBD 1, PSA 75.19, QED 0.24
Compound (SMILES): Cc1ncsc1-c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(CCCCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIKey: PDUVJXRAGKLQSQ-CENKHQFISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 61690 nM (pChEMBL 4.210000038146973)
Descriptors: MW 924.2, ALogP 9.36, HBA 9, HBD 6, PSA 195.85, QED 0.03
Compound (SMILES): Brc1cccc2c1OCC=C2c1c[nH]cn1
InChIKey: SLSUSTMIOQXQLQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 277.12, ALogP 3, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cccc(OCc2cccnc2)c1
InChIKey: CLRQCZQJLRXMND-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 388.42, ALogP 3.01, HBA 4, HBD 2, PSA 88.52, QED 0.68
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.O=CO
InChIKey: SSZQPLHPTMQPFE-RUUKGECQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki > 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 810.95, ALogP 5.7, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3S(C)(=O)=O)ncc21
InChIKey: YPDUSHVYTLTRGA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 3, HBA 7, HBD 1, PSA 85.99, QED 0.74
Compound (SMILES): Cc1cc(N2CCn3c(nnc3C(F)(F)F)[C@@H]2C)ncc1CNc1cccc2c(N)nccc12
InChIKey: VQSLCEFIEDDAEK-AWEZNQCLSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human FXIIa (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.49, ALogP 4.32, HBA 8, HBD 2, PSA 97.78, QED 0.46
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC1CCCCC1
InChIKey: FNGVCCDFSOXCFD-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.78, ALogP 3.1, HBA 5, HBD 1, PSA 55.63, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(C(=O)NCCCCNC(=O)C3CC4C=CC3C4)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QPMWUPDBRJFZLI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 230.11 nM (pChEMBL 6.639999866485596)
Descriptors: MW 642.08, ALogP 7.03, HBA 5, HBD 4, PSA 121.45, QED 0.13
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)Nc3ccc(N4C[C@H](C)C[C@@H](C)C4)nc3)cc2c(=O)[nH]1
InChIKey: MNVLSJMWFABFRG-ZIAGYGMSSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by HTS assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 427.53, ALogP 2.91, HBA 6, HBD 2, PSA 108.05, QED 0.66
Compound (SMILES): O=c1ccc2c(N3CCC(O)(CCP(=O)(O)O)CC3)ncnc2[nH]1
InChIKey: PTXCPDXJYONNJT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 354.3, ALogP 0.22, HBA 6, HBD 4, PSA 139.64, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NO)cc1NCc1ccc(OCc2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
InChIKey: XOVZHEIWBYATEJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 738.76, ALogP 3.2, HBA 13, HBD 5, PSA 223.18, QED 0.05
Compound (SMILES): N#Cc1ccc(-c2ccc(O[C@H]3CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1
InChIKey: FYOOYEFHVDTUNK-IVDHNXQLSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of fluorescent tracer 3'-chloro-N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carboxamide from Escherichia coli F18 full-length FimH expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs by competitive binding based fluorescence polarization assay
Measurement: Kd = 42250 nM (pChEMBL 4.369999885559082)
Descriptors: MW 371.39, ALogP 0.45, HBA 7, HBD 4, PSA 123.17, QED 0.62
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: MXDDCFQKKVAILE-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 420.47, ALogP 3.65, HBA 5, HBD 2, PSA 103.45, QED 0.67
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)cc2)cn1
InChIKey: IDWXBPNOYMDAJW-NHCUHLMSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 468.5, ALogP 4.7, HBA 6, HBD 0, PSA 77.44, QED 0.43
Compound (SMILES): Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(Nc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c23)c1
InChIKey: AOVVUXHJFRDIDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 598.64, ALogP 7.38, HBA 7, HBD 4, PSA 135.17, QED 0.11
Compound (SMILES): CC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7cc(F)c(F)cc7C6)(C5)C3)C4)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIKey: HHRFPSRSBZRZAM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8
Measurement: IC50 = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 974.21, ALogP 7.65, HBA 9, HBD 3, PSA 179.26, QED 0.08
Compound (SMILES): C[C@H](c1ccc(C#N)cc1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: CZCPCALVSJDRBC-LLVKDONJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 336.42, ALogP 2.58, HBA 6, HBD 1, PSA 70.71, QED 0.78
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)nc2[nH]ncc12
InChIKey: LMMXMJJQNDXLSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 437.49, ALogP 2.6, HBA 8, HBD 4, PSA 141.76, QED 0.36
Compound (SMILES): Cc1nc2ccc(-c3cc4[nH]nc(C5CC5)c4n(-c4ccc(OC(F)F)cc4)c3=O)cc2n1C
InChIKey: LRMVJYVCAJQYMR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.47, ALogP 5.05, HBA 6, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): COCC(Cn1c(Cc2ccc(OC)cc2)nc2ccccc21)OC
InChIKey: BUVDAZNAFOHBBI-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 19760 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.42, ALogP 3.3, HBA 5, HBD 0, PSA 45.51, QED 0.63
Compound (SMILES): C[C@@]1(C[C@H](N)C(=O)O)C[C@@H]1C(=O)O
InChIKey: UIVFLGAOAYOEOM-FOHZUACHSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGluR2 receptor expressed in HEK293 cells by IP-1 HTRF assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
InChIKey: BANJXPJENSPJOI-GPDYWRALSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1552.76
Compound (SMILES): CCCCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: VHLCIKPOQUUMAZ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.48, ALogP 2.37, HBA 7, HBD 2, PSA 89.64, QED 0.5
Compound (SMILES): COc1ccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]cc(C6CC6)c45)CC3)c2)cc1
InChIKey: VMMJPRHBWAWSAE-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.56, ALogP 5.83, HBA 4, HBD 2, PSA 83.14, QED 0.39
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCCN3CCCC3)cc1C2=O
InChIKey: BPIDHABKHIILRF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 22.57 nM (pChEMBL 7.650000095367432)
Descriptors: MW 373.43, ALogP 2.04, HBA 7, HBD 1, PSA 92.51, QED 0.69