lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CC5CN(CCCF)C5)CC4)nn3)CC2)cc1Cl
InChIKey: UGSPGJGOSBLDOR-SOAUALDESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor transfected in HEK293 cell membrane co-transfected with ARC1 assessed as inhibition of [3H]-methyltrienolone binding to receptor incubated for 30 mins by competitive ligand binding assay
Measurement: IC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 569.13, ALogP 5.02, HBA 7, HBD 1, PSA 94.38, QED 0.43
Compound (SMILES): Cc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CN[C@@H](CO)C(=O)O
InChIKey: KDVQOUFDFPIKLM-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 419.48, ALogP 3.72, HBA 5, HBD 3, PSA 95.86, QED 0.38
Compound (SMILES): CC(=O)c1ccc2c(c1)C(=Cc1cccnc1)C(=O)N2
InChIKey: ZILMQOJREIRGPS-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 264.28, ALogP 2.78, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccccc2Br)n(C)c1=O
InChIKey: BINIKEVNRZYPMZ-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 507.39, ALogP 3.38, HBA 7, HBD 2, PSA 89.64, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NC3CCCNC3)nc3c(C(C)C)cnn23)cc1
InChIKey: IMYMNIYFOVENLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 29.85 nM (pChEMBL 7.53000020980835)
Descriptors: MW 422.54, ALogP 2.98, HBA 8, HBD 4, PSA 108.27, QED 0.46
Compound (SMILES): COc1cc(NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)cc(OC)c1
InChIKey: CWGFQVMBODQAPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 442.48, ALogP 3.63, HBA 7, HBD 1, PSA 95.34, QED 0.47
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(I)c2)c2nc(C#CCCCC)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: QNAVAOYJFNQBKT-LFGPKHSOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 215.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 613.5, ALogP 4.38, HBA 8, HBD 3, PSA 105.32, QED 0.2
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1=Cc1ncc[nH]1
InChIKey: PRPMPLAQBSZVFD-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 398.34, ALogP 4.17, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc3ccccc3c2)nc2c1ccn2S(C)(=O)=O
InChIKey: BQQASQZZKYWHBD-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.5, ALogP 2.68, HBA 8, HBD 0, PSA 90.21, QED 0.5
Compound (SMILES): CC1=CC(=O)N(Nc2ccc3cccc(Cl)c3n2)C1=O
InChIKey: WPNRRIPWGUSZKB-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 287.71, ALogP 2.53, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4cccc(F)c4)c3c2)COc2ccccc21
InChIKey: GYPQZJJPJILJQP-NRFANRHFSA-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 = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.45, ALogP 4.13, HBA 3, HBD 2, PSA 74.43, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(F)c1
InChIKey: OAGJTLIXSHRYSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using STK-substrate biotin as substrate by TR-FRET assay
Measurement: EC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 354.39, ALogP 4.01, HBA 5, HBD 2, PSA 84.73, QED 0.74
Compound (SMILES): O=C(Nc1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O)c1ccccc1
InChIKey: OOVFJZLSTPYOKI-LFIBNONCSA-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 371.39, ALogP 4.17, HBA 4, HBD 3, PSA 86.63, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](C)c2ccc(C3CC3)c(-c3ccc4nc(Nc5cnn(C6CC6)c5)ncc4c3)c2)c1
InChIKey: PGQBBNHOYYDXLQ-NRFANRHFSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of human DDR2 by discoverX kinome scan assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 528.66, ALogP 7.25, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3ccnc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: DXSOUPGYRANQMD-PIGCSEJVSA-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 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 498.43, ALogP 3.8, HBA 6, HBD 0, PSA 85.8, QED 0.34
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc3c(c2)OCO3)c2c(N)n[nH]c(=O)c21
InChIKey: XBPKPTATKMZTMP-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 = 915.2 nM (pChEMBL 6.039999961853027)
Descriptors: MW 458.48, ALogP 2.25, HBA 8, HBD 2, PSA 128.36, QED 0.48
Compound (SMILES): O=C(NC1CCCC1)c1cccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)c1
InChIKey: RLLAJTFWKAYWBI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 435.53, ALogP 5.06, HBA 5, HBD 1, PSA 71.01, QED 0.49
Compound (SMILES): O=C(OCC1CNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: MKICINZEIMZFJT-KCJGJZAOSA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 409.53, ALogP 2.24, HBA 5, HBD 3, PSA 77.59, QED 0.68
Compound (SMILES): CCn1cc2c(n1)c(=O)n(-c1ncccn1)c1cc(Cl)ccc21
InChIKey: ATLVJUVQGSOBOA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 182.9 nM (pChEMBL 6.739999771118164)
Descriptors: MW 325.76, ALogP 2.8, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cc1ccc(-c2noc(C(C)c3ccc(-c4ccccc4)c(F)c3)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: FIEZLQYDBKYFJU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.59, ALogP 7.37, HBA 6, HBD 2, PSA 88.25, QED 0.23
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)C=CS(=O)(=O)O4)c2)C[C@H](C)O1
InChIKey: ULSJZQXCCYTHQT-GASCZTMLSA-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 478.55, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.67
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CCOCC2)cc(Br)cc1[N+](=O)[O-])c1cc(=O)[nH]c2c(F)cccc12
InChIKey: IRVRZQWDJPDYMC-RTWAWAEBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 616.44, ALogP 3.96, HBA 7, HBD 3, PSA 146.67, QED 0.28
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc2sccc2c1
InChIKey: DRZPEVNLENIMIK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (620 to 1236 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 264.19, ALogP 3.13, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)s1
InChIKey: XGWSCBXZMXUGRN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 250.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.49, ALogP 4.07, HBA 6, HBD 0, PSA 70.63, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1)C1CC1
InChIKey: ZXKALWYYLPSYSO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 327.78, ALogP 2.88, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): COc1ccccc1-c1cccc(NC(=O)N2CC=C(c3ncnc4[nH]cc(C5CC5)c34)CC2)c1
InChIKey: RNWWENPLWXLLTK-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 465.56, ALogP 5.83, HBA 4, HBD 2, PSA 83.14, QED 0.39
Compound (SMILES): O=C(Cn1cnc2ccccc21)NC[C@H](NC(=O)c1ccccc1Cl)C(=O)O
InChIKey: VQRULHQPNPSHHK-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.82, ALogP 1.69, HBA 5, HBD 3, PSA 113.32, QED 0.56
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CN[C@H](CO)C(=O)O)cc2)cccc1-c1ccccc1
InChIKey: IKYKAZPLLVYXQX-JOCHJYFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 405.45, ALogP 3.42, HBA 5, HBD 3, PSA 95.86, QED 0.39
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: NJSYNJYPNXUOFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.68, ALogP 5.09, HBA 4, HBD 1, PSA 40.51, QED 0.42
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cccc(C#N)c3)n2)nn1C
InChIKey: HTNKABUBXROBET-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 416.49, ALogP 2.32, HBA 8, HBD 2, PSA 111.76, QED 0.61
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(=O)O)cc2)[C@H](C)CN1Cc1ccc(Oc2ccc(-c3ncco3)cc2)cc1
InChIKey: MOKWHBPJDBETKL-FGZHOGPDSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin)
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 497.6, ALogP 5.93, HBA 6, HBD 1, PSA 79.04, QED 0.32
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1ncc[nH]1
InChIKey: RICIJTLANFOVFB-YFHOEESVSA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ncc(CNc3ccccc3)s2)cc1
InChIKey: VPTDKGALTAWWPE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.54, ALogP 3.33, HBA 6, HBD 4, PSA 95.15, QED 0.3
Compound (SMILES): CCCCS(=O)(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: LEDFLTJMBKAKDH-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 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 481.63, ALogP 3.79, HBA 7, HBD 2, PSA 122.79, QED 0.39
Compound (SMILES): Cc1nc(NS(=O)(=O)c2sc(CC(C)C)cc2-c2cccc(Cn3ccnc3)c2)ncc1Cl
InChIKey: HJYXBHINXVGXJT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 502.07, ALogP 5.41, HBA 7, HBD 1, PSA 89.77, QED 0.35
Compound (SMILES): Cc1ccc(C(N)=O)cc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: BCEHCNGIJHAHTP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.39, ALogP 2.49, HBA 5, HBD 2, PSA 99.24, QED 0.75
Compound (SMILES): O=C(c1ccnc2ccc(-c3ccnc(F)c3)cc12)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: RMSWKULATHIGAN-HNNXBMFYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK-293T cells assessed as inhibition rate by measuring [C14}-uric acid uptake measured after 8 mins by MicroBeta2 scintillation counting analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 482.46, ALogP 3.48, HBA 5, HBD 1, PSA 92.26, QED 0.44
Compound (SMILES): O=C(Cn1ccnn1)N[C@@H]1C[C@@H](C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1
InChIKey: KGJBUZOXMAAJCL-KMYQRJGFSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 891.92, ALogP 3.25, HBA 15, HBD 7, PSA 272.6, QED 0.05
Compound (SMILES): COc1c(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(C#N)CC2)C(C)(C)C)ccc(-c2scnc2C)c1F
InChIKey: MGKVOYJDCPJZFX-FHJLPGHOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 571.68, ALogP 2.68, HBA 8, HBD 3, PSA 144.65, QED 0.44
Compound (SMILES): C/C(=N\OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)c1ccc(Br)cc1
InChIKey: RQARFHATCQXCON-DNTJNYDQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.14, ALogP 3.98, HBA 5, HBD 1, PSA 98.82, QED 0.42
Compound (SMILES): O=C(CCCSc1nnnn1-c1ccccc1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: JMLHQMQXTVLRKA-CPNJWEJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 411.45, ALogP 2.59, HBA 9, HBD 1, PSA 128.2, QED 0.19
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(F)c(Cl)c3)c2)n1
InChIKey: VUGBAVZUSFXYBJ-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 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 477.35, ALogP 5.06, HBA 7, HBD 2, PSA 84.73, QED 0.41
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3CC2CCNCC2)c(C)c1
InChIKey: ZQAZYGCYEPPLLS-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 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 2, PSA 73.11, QED 0.71
Compound (SMILES): CC(c1nc(-c2cc(NCc3ccc(C(=O)O)cc3)ccc2Br)no1)c1cccc2ccccc12
InChIKey: WVACWPXXKIQZLU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 528.41, ALogP 7.11, HBA 5, HBD 2, PSA 88.25, QED 0.23
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(-c3cnn(C)c3)cn3nccc23)CC1
InChIKey: VHRPNFQXOODJOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescein labeled polyGAT peptide substrate incubated for 30 mins in presence of ATP by time-resolved fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 352.4, ALogP 1.69, HBA 7, HBD 0, PSA 77.55, QED 0.67
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCN3CCCC3)cc1C2=O
InChIKey: GGNNSGLYXNVUAS-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 = 29.43 nM (pChEMBL 7.53000020980835)
Descriptors: MW 359.41, ALogP 1.65, HBA 7, HBD 1, PSA 92.51, QED 0.76
Compound (SMILES): CCN(CC)CCN(C)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: RIBOWXWRCYTSLW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 485.6, ALogP 3.28, HBA 11, HBD 2, PSA 115.23, QED 0.33
Compound (SMILES): CCOc1cc(-c2ccc(C(F)(F)F)cc2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: OZMIXTCBJGUDOM-GQETYZGMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 891, ALogP 8.05, HBA 7, HBD 4, PSA 144.09, QED 0.14
Compound (SMILES): CC(C)Cc1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12
InChIKey: WBVSLOZIPBGMGD-DEOSSOPVSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 547.1, ALogP 4.92, HBA 4, HBD 5, PSA 122.76, QED 0.07
Compound (SMILES): Nc1ccnc2cc(C(=O)Nc3cccnc3)[nH]c12
InChIKey: KLLZJBILIOZTFQ-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 253.26, ALogP 1.79, HBA 4, HBD 3, PSA 96.69, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(CCO)c1=O
InChIKey: BLVAYRZTSBQWEF-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 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 492.97, ALogP 2.73, HBA 8, HBD 3, PSA 109.87, QED 0.31
Compound (SMILES): CC(c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: UPIJAERGGACDCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 525.59, ALogP 4.79, HBA 9, HBD 2, PSA 124.74, QED 0.33
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(F)c(Br)c1
InChIKey: GCUMNDWPHKJKFB-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 = 41320 nM (pChEMBL 4.380000114440918)
Descriptors: MW 481.37, ALogP 5.89, HBA 3, HBD 2, PSA 46.28, QED 0.37
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)CNc1ccc(F)cc1F)N(C#N)Cc1ccc(Cl)cc1
InChIKey: ZREVBVHHWZNHCC-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 511.96, ALogP 4.11, HBA 5, HBD 2, PSA 88.47, QED 0.24
Compound (SMILES): O=c1cc(-c2cn(CCC3CCCCC3)c3ccccc23)oc2cc(O)cc(O)c12
InChIKey: YEDXASJFPSXILK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATXbeta using LPC18:1 as substrate measured every 60 sec for 50 mins by choline release assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.48, ALogP 5.8, HBA 5, HBD 2, PSA 75.6, QED 0.45
Compound (SMILES): O=C(NS(=O)(=O)Cc1ccccc1)c1ccc2c(c1)N(CC1CCC1)CC(c1ccc(Cl)cc1Cl)O2
InChIKey: HEKXNQLQQLOBSI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 545.49, ALogP 5.99, HBA 5, HBD 1, PSA 75.71, QED 0.39
Compound (SMILES): O=C(OC[C@H]1CCCN1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: MMYALSIAPXGPPF-UASZRJAKSA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 423.56, ALogP 2.77, HBA 5, HBD 3, PSA 77.59, QED 0.66
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5)noc3C3CC3)C4)sc2c1
InChIKey: UYYOHYRYRQEARI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 2524.5 nM (pChEMBL 5.599999904632568)
Descriptors: MW 551.62, ALogP 6.72, HBA 7, HBD 1, PSA 88.69, QED 0.26
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=S)Nc2ccccn2)n1
InChIKey: WBNVCPMCKPUPOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.43, ALogP 3.12, HBA 6, HBD 2, PSA 80.55, QED 0.71
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(Cc3ccc(C(=O)NO)cc3)c2C1
InChIKey: AUEDMSVXWKXTGU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 381.35, ALogP 3.22, HBA 5, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccc(C)cc4)CC3)c2cc1OC
InChIKey: GROGMIJFMHAXKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 364.45, ALogP 3.28, HBA 6, HBD 0, PSA 50.72, QED 0.71
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4nc(OC(F)F)cnc34)sc2c1
InChIKey: NNLCAUURXYKVEP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 407.83, ALogP 5.48, HBA 6, HBD 0, PSA 57.13, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccc(F)cc3)S2)cc1
InChIKey: PLCMKIXLKJMLJX-NTEUORMPSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate preincubated with compound followed by substrate addition by absorbance based analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 377.42, ALogP 2.36, HBA 5, HBD 2, PSA 101.62, QED 0.8
Compound (SMILES): Cc1cc(-n2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)OC(C)(C)C3)cn2)ncc1C#N
InChIKey: YWXLFBTWOQAKKR-QHCPKHFHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.53, ALogP 3.78, HBA 8, HBD 0, PSA 93.27, QED 0.55
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)NCCc3ccc(S(N)(=O)=O)cc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: UJPAMHNIWGNIRH-NXWNEQKCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 303.9 nM (pChEMBL 6.519999980926514)
Descriptors: MW 607.74, ALogP 0.42, HBA 8, HBD 6, PSA 191.16, QED 0.17
Compound (SMILES): N#Cc1ccccc1NC(=O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O
InChIKey: FMOPXBFESXXIBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 1861 nM (pChEMBL 5.730000019073486)
Descriptors: MW 407.43, ALogP 3.48, HBA 6, HBD 1, PSA 100.67, QED 0.55
Compound (SMILES): Oc1noc2cccc(Nc3ccc(-c4ccccc4)cc3)c12
InChIKey: AEEKBXQNMKYXLV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli BL21(DE) codon plus RP cells assessed as reduction in substrate oxidation using S-tetralol as substrate in presence of NADP+
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 302.33, ALogP 4.94, HBA 4, HBD 2, PSA 58.29, QED 0.56
Compound (SMILES): CC[N+]1(C)CCN(c2ccc(C(=O)Nc3cccc(C)n3)cc2)CC1.[I-]
InChIKey: TYKIRTIGTHHZSX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at human alpha9 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 339.46, ALogP 2.93, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(OC(F)(F)F)cc2)c2c(N)n[nH]c(=O)c21
InChIKey: KMVCMKHGIWNGAW-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 = 176.5 nM (pChEMBL 6.75)
Descriptors: MW 498.47, ALogP 3.42, HBA 7, HBD 2, PSA 119.13, QED 0.44
Compound (SMILES): COc1cc(CNCCO)nc(Nc2ccc(O)cc2)n1
InChIKey: PSXLXAFFYHGMNN-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 290.32, ALogP 1.02, HBA 7, HBD 4, PSA 99.53, QED 0.45
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCNCCO)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: QKCZXFQUIYDVDX-WJOKGBTCSA-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 15 min by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 711.6, ALogP 5.24, HBA 11, HBD 5, PSA 168.43, QED 0.07
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)NO)cc2)c2c1C(=O)CC(C)(C)C2
InChIKey: HDFXCPBORXQULA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 327.38, ALogP 2.51, HBA 5, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): SCC[C@H]1SC[C@@H]2SCCN21
InChIKey: ZJULDICYPWWGAW-RQJHMYQMSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of his6-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incubated for 16 hrs
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 207.39, ALogP 1.75, HBA 4, HBD 1, PSA 3.24, QED 0.69
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4cccc(F)c4F)c3c2)COc2ccccc21
InChIKey: ODCWSBQZIQIXQK-FQEVSTJZSA-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 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 447.44, ALogP 4.27, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Br)cc2)n(C)c1=O
InChIKey: ODNYPSLFSFQMIZ-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 507.39, ALogP 3.38, HBA 7, HBD 2, PSA 89.64, QED 0.37
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)C[C@@H]1C[C@H]1c1cccnc1)C2
InChIKey: SOGVCVSJEZBXGU-HOTGVXAUSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 307.4, ALogP 3.13, HBA 3, HBD 0, PSA 46.09, QED 0.87
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Br)cc1
InChIKey: DHVBKGLSGZVRJL-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 442.29, ALogP 4.44, HBA 6, HBD 2, PSA 84.23, QED 0.36
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CN4CCCC4)C(C)C)n(C)n3)n2)c1
InChIKey: NAHNBJVIEWPVPP-HSZRJFAPSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 461.61, ALogP 4.09, HBA 7, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCC4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: GYLGPTHQOWJVDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Enzyme Activity: Primary reaction buffer solution: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOTreatment of the Compound:The tested compounds were formulated into a 10 mM stock solution in DMSO, diluted in 3-fold gradient for a total of 10 concentrations, and placed in a 384-well plate (Cyclic Olefin Copolymer LDV Echo®).Kinase Name: ASK1/MAP3K5 (Invitrogen, Carlsbad, Calif.)Type: Recombinant Human Full Length Protein, GST-taggedFinal reaction concentration of the enzyme: 20 nMSubstrate: Myelin basic protein, MBP (Active Motif, Carlsbad, Calif.)Final reaction concentration of the substrate: 20 μMExperimental Procedures:1. The substrate was dissolved in a freshly prepared primary reaction buffer solution,2. The desired coenzyme factor was added to the above substrate solution,3. The kinase was added to the substrate solution and mix gently,4. The solution tested compound in DMSO was added to the kinase reaction solution and incubated at room temperature for 20 minutes.5. The reaction was initiated by adding 33P-ATP (specific activity 10 μCi/μL) to the reaction solution.6. Incubated at room temperature for 2 hours.7. A small portion of the reactants were placed onto the P-81 ion exchange filter paper.8. The filter paper was washed three times with 0.75% phosphate buffer to wash away unbound phosphate, and then dried.9. The radioactivity remaining on the filter paper was determined,10. The data for the kinase activity was expressed as the ratio of the kinase activity remaining in the test sample to the kinase activity in the vehicle (DMSO).
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 443.49, ALogP 4.05, HBA 7, HBD 1, PSA 90.52, QED 0.5
Compound (SMILES): Cn1cc2cc(-c3cc4[nH]nc(C5CC5)c4n(-c4ccc(Cl)cc4)c3=O)ccc2n1
InChIKey: BKGHZBQLUIXIGZ-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 415.88, ALogP 4.8, HBA 5, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): NCC(=O)NCCCCCCn1cnc(-c2ccccc2)c1
InChIKey: JANXIWDTRMGFSS-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.41, ALogP 2.19, HBA 4, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): Cc1ccc([C@@H](NC(=O)[C@@H](F)c2ccc(Cl)cc2)[C@@H](C)C(=O)O)cc1OCC(C)(C)C#N
InChIKey: GXGNPULBKHMWLA-NQERJWCQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to biotinylated Keap1 Kelch domain (unknown origin) by SPR method
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.93, ALogP 5.17, HBA 4, HBD 2, PSA 99.42, QED 0.54
Compound (SMILES): Cl.Nc1nc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: MRLKJCULDRDIBB-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 35 mins by EROD assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 300.16, ALogP 3.64, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): O=C1CCC2(CC(c3ccccc3Br)=NO2)C(=O)N1
InChIKey: YGMVWDDVTSQRLI-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 323.15, ALogP 1.75, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=C(O)c1ccc(-c2cc(C(=O)N[C@H]3[C@@H](C(=O)Nc4cccc(S(=O)(=O)C(F)(F)F)c4)[C@@H]4C=C[C@H]3C4)ccc2F)cc1
InChIKey: WSCCDNGLJPJBON-BAYWULLTSA-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 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 602.56, ALogP 5.04, HBA 5, HBD 3, PSA 129.64, QED 0.26
Compound (SMILES): COc1cc2cc3[n+](cc2cc1OC)CCOc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: ZSDRRQBTAAIWJR-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.37, ALogP 2.93, HBA 5, HBD 0, PSA 50.03, QED 0.66
Compound (SMILES): COc1ccc(C2(SCCNCc3cc(N(C)C)ccn3)c3ccccc3C=Cc3ccccc32)cc1
InChIKey: DRYUIKYJZFRVKL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) deacetylase activity using Ac-RHKK(Ac)-MCA as substrate incubated for 60 mins in presence of NAD by fluorogenic assay
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 507.7, ALogP 6.45, HBA 5, HBD 1, PSA 37.39, QED 0.26
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)n3nnnc23)cc1
InChIKey: MYIGQCKYVMHQRS-WOJBJXKFSA-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 = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 509.52, ALogP 3.74, HBA 9, HBD 0, PSA 107.63, QED 0.32
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(Cl)cc1Cl)N(C#N)Cc1ccc(Cl)cc1
InChIKey: GGHXVXWUFMMXIW-QHCPKHFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 545.85, ALogP 5.11, HBA 5, HBD 1, PSA 85.67, QED 0.22
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(N5CCOCC5)ccc4=O)ccnc3c2)CC1
InChIKey: UWHPKMURHNFAOY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 716.77, ALogP 3.64, HBA 11, HBD 1, PSA 138.78, QED 0.24
Compound (SMILES): COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cn5)c4=O)cc3F)c2)ccc1OC[C@H]1COCCO1
InChIKey: ZOEILZXFYPPMTR-SSEXGKCCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated with compound for 20 mins followed by ATP addition and measured after 45 mins by mobility shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 735.81, ALogP 6.15, HBA 11, HBD 2, PSA 149.05, QED 0.16
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(N4CCc5cc(F)ccc54)c3n2)cc1)N1CCNCC1
InChIKey: GQAOHVZJKCGBQW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 454.51, ALogP 3.57, HBA 6, HBD 1, PSA 74.25, QED 0.51
Compound (SMILES): Brc1ccc2c(c1)C(c1c[nH]cn1)CCO2
InChIKey: OAHPYONDCZCNKQ-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 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 279.14, ALogP 3.09, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)CCCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: LIXOSUQGEBHZSS-DTQAZKPQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 479.63, ALogP 3.51, HBA 5, HBD 4, PSA 112.22, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(Cn2nc(-c3ccc4c(c3)CCN4C(=O)Cc3cccc(OC(F)(F)F)c3)c3c(N)n[nH]c(=O)c32)cc1
InChIKey: YFYPOCXEBVHHFY-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 616.64, ALogP 5.75, HBA 7, HBD 2, PSA 119.13, QED 0.25
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc3oc(=O)ccc3c2)cc1
InChIKey: VCFBPXNYIFIBAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.38, ALogP 3.61, HBA 4, HBD 2, PSA 63.5, QED 0.57
Compound (SMILES): COc1cc(C2CCCNC2)c(OC)cc1SC
InChIKey: KSOBAYIJUDILOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 267.39, ALogP 2.89, HBA 4, HBD 1, PSA 30.49, QED 0.85