lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)Cn1c(-c2ccncc2)nc2c(C(N)=O)cccc21
InChIKey: JZAKGIXPCUQOIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Displacement of tracer from PKN1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 52840 nM (pChEMBL 4.28000020980835)
Descriptors: MW 310.31, ALogP 1.37, HBA 6, HBD 1, PSA 100.1, QED 0.73
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](N)CC3)c12
InChIKey: QWRZJECYUOVWGI-KYZUINATSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 246.31, ALogP 1.54, HBA 3, HBD 3, PSA 87.56, QED 0.71
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(C3CCCCC3)c12
InChIKey: JYQPIKLUCRVQRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 231.3, ALogP 2.61, HBA 2, HBD 2, PSA 61.54, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)CCCc2ccccc2)cc1
InChIKey: NBKGQJDOAOVZTL-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.41, ALogP 2.95, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CN(Cc4cn([C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)nn4)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XKPQGMYSCDURHS-BQXGFVACSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 383.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 782.8, ALogP -1.92, HBA 19, HBD 5, PSA 293.46, QED 0.09
Compound (SMILES): CC(C)(C#N)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: SRKDCGUSWAONMJ-HSZRJFAPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.52, ALogP 4.75, HBA 5, HBD 2, PSA 105.57, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIKey: YNGUUJMDZWAULM-YCRREMRBSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 396.36, ALogP 2.86, HBA 8, HBD 1, PSA 129.61, QED 0.35
Compound (SMILES): CNc1nccc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F
InChIKey: MXSPHGKHZVCALT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.46, ALogP 5.19, HBA 7, HBD 2, PSA 97.2, QED 0.36
Compound (SMILES): O=C(CCCCCONC(=O)c1cc(I)cc(I)c1I)NO
InChIKey: NTYOIGBEMWFXEN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 643.99, ALogP 3.23, HBA 4, HBD 3, PSA 87.66, QED 0.13
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ZTEPHOYXWWHRDM-ZIIYYELXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.57, ALogP 4.42, HBA 4, HBD 0, PSA 43.86, QED 0.41
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccccn2)ncc1Cl
InChIKey: KHCVPLHLJMHVPB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 311.78, ALogP 4.32, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: ODLJZSVWTFUBLM-AWEZNQCLSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 681.53, ALogP 5.11, HBA 7, HBD 3, PSA 128.7, QED 0.32
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)NCCCCc1ccccc1
InChIKey: IIKSZZXCTQEEMT-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.85, ALogP 3.98, HBA 2, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(C(F)F)c1Cl)C(F)(F)F
InChIKey: IMIKQYITCVUQTH-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 649.1, ALogP 5, HBA 7, HBD 3, PSA 128.7, QED 0.28
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)S)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21
InChIKey: IRIAOLOKILXSNT-KQYNXXCUSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS using pyrene labeled 7-methylguanosine triphosphate as substrate preincubated for 15 mins followed by enzyme addition by fluorescence assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 393.32, ALogP -2.42, HBA 10, HBD 5, PSA 179.89, QED 0.21
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: ISCJKSNXTHTNBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human HeLa cells assessed as reduction in EGF-induced ERK5 autophosphorylation pretreated for 1 hr followed by EGF stimulation and measured after 17 mins by 32p kinase assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 454.51, ALogP 2.96, HBA 8, HBD 2, PSA 116.76, QED 0.6
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(C[Se]c4ccc(NC(=S)Nc5ccc(S(N)(=O)=O)cc5)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: NSQRIPKJLSPJRG-YTFSRNRJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 691.65
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)[nH]c2c1
InChIKey: KCALIQOEAOMMLX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.39, ALogP 4.79, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): c1cc(C2CC2)c2c3c1CNCCN3CC2
InChIKey: SUAHZXUTRBZCQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 214.31, ALogP 2.03, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C(C)C)c3c2)CC1
InChIKey: UKYUETHIPBXYBQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Antagonist activity at TLR7 in mouse whole blood cells assessed as inhibition of gardiquimod induced IL-6 production by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 435.61, ALogP 5.37, HBA 4, HBD 2, PSA 49.52, QED 0.5
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(=O)NO)[C@@H](c2ccccc2)C1
InChIKey: HVCBSZZKWHLAJI-ZWKOTPCHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)/Bim interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 299.41, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC(=O)N4CCC(C)(C)CC4)CC3)c12
InChIKey: ZPDYGMNVYLLBBB-WKILWMFISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 384.52, ALogP 3.87, HBA 3, HBD 2, PSA 81.85, QED 0.84
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(NCCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: YPVQXFDCVBYNDA-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 635.53, ALogP 5.49, HBA 7, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(CCO)cc21
InChIKey: NOTNAUPLTQNICZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as increase in NKH477-stimulated intracellular cAMP levels after 30 mins by chemiluminescent based cAMP Hunter assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 442.56, ALogP 2.78, HBA 7, HBD 3, PSA 109.38, QED 0.54
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)OCC1CCNCC1
InChIKey: GUWDPEQJYFKDCE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 380.82, ALogP 4.83, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): N[C@@H](CCCCCC(=O)c1cocn1)c1ncc(-c2ccccc2F)[nH]1
InChIKey: UTQMWCHHCIKOKP-HNNXBMFYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 356.4, ALogP 4.04, HBA 5, HBD 2, PSA 97.8, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Oc2ccc(CN3CCCC3c3cccc(F)c3)cc2)c(F)c1
InChIKey: PKXVPXZZPYISNC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opiod receptor expressed in human HEK293 cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.45, ALogP 5.21, HBA 4, HBD 2, PSA 61.8, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc([N+](=O)[O-])cc1
InChIKey: KOSDVCPJQROWRP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.76, ALogP 4.11, HBA 5, HBD 1, PSA 85.13, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1O
InChIKey: FDRGEQQVYZZVAM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.3, ALogP 1.6, HBA 5, HBD 3, PSA 112.93, QED 0.44
Compound (SMILES): Cc1cc(Br)c(NC2=NCCN2)c2ccccc12
InChIKey: UYAOIRISFNRFCT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.19, ALogP 3.28, HBA 3, HBD 2, PSA 36.42, QED 0.85
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)N1CC(F)(F)C1
InChIKey: CTQHCGSVDQJGCJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of C-terminal His6-tagged rat DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.3, ALogP 3.42, HBA 2, HBD 1, PSA 48.99, QED 0.85
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CC(O)(C(F)(F)F)C4)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: KCRDOPCLDXUULY-LBPRGKRZSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 741.54, ALogP 5.45, HBA 7, HBD 2, PSA 119.91, QED 0.38
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(C)(C)C
InChIKey: GYVMEIFMNCTCMZ-LGDXJAAOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.273 nM (pChEMBL 9.5600004196167)
Descriptors: MW 611.74, ALogP 3.33, HBA 8, HBD 4, PSA 144.45, QED 0.29
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccnc(C)c4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: ILHBADYWJUVAIT-REWPJTCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 512.64, ALogP 1.28, HBA 6, HBD 3, PSA 127.5, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3ccccc3C(=O)O)cc2)cc1
InChIKey: QGZJPRBUCCTLKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 436.8 nM (pChEMBL 6.360000133514404)
Descriptors: MW 367.43, ALogP 3.29, HBA 3, HBD 2, PSA 97.46, QED 0.72
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc(N)ccc1CC3N(C)CC2
InChIKey: BBXOOHQXEJHYOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 334.42, ALogP 3.04, HBA 4, HBD 1, PSA 47.72, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)CC1
InChIKey: GYTFXBPUKVQFDI-YIPKYWMUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: RORgamma Assay: The RORγ assay system was purchased from Indigo Biosciences. This nuclear receptor assay utilizes a human cell line that has been engineered to express a hybrid form of the Human RAR-related Orphan Receptor Gamma (RORγ) at high levels. The N-terminal DNA binding domain (DBD) of the native RORγ receptor was substituted with the yeast GAL4-DBD to generate the GAL4-RORγ hybrid nuclear receptor. The reporter cell line is transfected with a plasmid that encodes the beetle luciferase gene under the control of the GAL4 upstream activating sequence (UAS). GAL4 binds to the UAS and increases transcription of downstream target genes. The GAL4-RORγ hybrid is constitutively active; therefore, the principle application of this reporter assay system is to screen test compounds to quantify inverse-agonist activities against human RORγ. To assess the RORγ inverse-agonist activity of the test compounds, reporter cells were plated in white 96-well plates in triplicate and were treated with DMSO (vehicle) or test compound (concentration ranges of 0.4-200 nM or 2-1000 nM) at 37° C. with 5% CO2 in a humidified atmosphere for 23 hours. After this incubation, luciferin was added to the wells and luciferase activity was determined by measuring the luminescence signal using a BMG Pherastar microplate reader. Viability was determined using the Live Cell Multiplex Assay (Indigo Biosciences). Values from test compound samples were normalized to those from DMSO-treated samples. Data were analyzed using GraphPad Prism version 6.00 for Windows (GraphPad Software, La Jolla Calif. USA). A non-linear regression analysis with log (inhibitor) vs. normalized response using a variable slope was applied to fit the data and determine the IC50 values for inhibition of RORγ and cell viability.
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 473.55, ALogP 3.44, HBA 6, HBD 0, PSA 90.19, QED 0.66
Compound (SMILES): COc1cc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)ccn1
InChIKey: ZYIJXATXWSCOLH-GBYFWFCKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 6.62 nM (pChEMBL 8.180000305175781)
Descriptors: MW 601.75, ALogP 6.21, HBA 7, HBD 1, PSA 76.94, QED 0.23
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(C)(C)C2)c(Cl)c1Cl)C(F)(F)F
InChIKey: XKAZLMDCJXONIL-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 645.55, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.38
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)n2n1)C1CC1
InChIKey: KEFMPRQEMHQDQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 397.39, ALogP 2.84, HBA 5, HBD 1, PSA 79.6, QED 0.73
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIKey: RENIBBWZDLPOCA-WTMRHQLNSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of sirtuin 3 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1290.51
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3ccc(F)cc32)cc1
InChIKey: ZQUOSIOGVTWRBG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of HDAC6 in mouse N2A cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 286.31, ALogP 2.51, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2CC2CCCCC2)c(Cl)c1
InChIKey: QXRAEZIRNHKQQC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 160.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 653.01, ALogP 10.3, HBA 6, HBD 1, PSA 90.38, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)C(=O)NCCc1ccccc1
InChIKey: SVFUTHKHGSITNT-DHZHZOJOSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.24, ALogP 3.39, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): O=C(O)C(=O)Nc1cnc2ccccc2c1
InChIKey: BMNNICGLMNPALJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.2, ALogP 1.26, HBA 3, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: WTZPQXWWWHBXMA-VWNXMTODSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 503.65, ALogP 4.67, HBA 6, HBD 2, PSA 100.21, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nc(C)c(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: LXESGOTXIVUNEN-HXUWFJFHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 539.73, ALogP 5.87, HBA 8, HBD 2, PSA 100.36, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: MUKKOILSTCMWPL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 392.25, ALogP 4.1, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): O=C1O/C(=C(/C(=O)O)c2ccc(O)c(O)c2)C(O)=C1c1ccc(O)c(O)c1
InChIKey: MRRYHTCWZKZVIH-JQIJEIRASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P68403
Assay: Inhibition of PKCbeta in rat RBL2H3 cells assessed as inhibition of anti-DNP IgE-stimulated TNFalpha release preincubated for 15 mins followed by mouse anti-DNP IgE stimulation and measured after 3 hrs by ELISA
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 372.29, ALogP 1.83, HBA 8, HBD 6, PSA 164.75, QED 0.27
Compound (SMILES): CCCNC(=O)C1(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CCC1
InChIKey: UIZYWUYIFDOVIY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS stimulated human whole blood assessed as unbound concentration using kynurenine/tryptophan as substrate preincubated with compound for 15 mins followed by incubation with IFNgamma/LPS for 18 hrs by LC/MS/MS analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 370.88, ALogP 4.54, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc(C(=N)N)cc3)c2O)cc1
InChIKey: FQSMNGLHSXWGEE-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human activated factor VII using H-D-Lle-Pro-Arg-pNA as substrate by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.37, ALogP 3.19, HBA 5, HBD 4, PSA 107.91, QED 0.44
Compound (SMILES): Cc1ccc(CN2CCCN(C(=O)c3ccccc3)CC2)c(C)c1
InChIKey: XQVWMAMJEZDLJJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 322.45, ALogP 3.65, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CN(C)c1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCC2)cc1
InChIKey: ZLZBJQSJXZRREI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.45, ALogP 3.32, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JHJCKCYGIJXIQG-GVDBMIGSSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 329.8 nM (pChEMBL 6.480000019073486)
Descriptors: MW 477.5, ALogP -0.78, HBA 11, HBD 4, PSA 187.22, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1
InChIKey: XLEJQJHLVYRAHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 476.58, ALogP 4.51, HBA 7, HBD 2, PSA 115.04, QED 0.22
Compound (SMILES): COc1cccc(C(=O)O)c1OCC(O)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc(C(C)C)c1
InChIKey: BQMFNLPWJNBKOC-WTQRLHSKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using fluorescent peptide as substrate by florescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.53, ALogP 4.69, HBA 6, HBD 3, PSA 111.24, QED 0.44
Compound (SMILES): O=c1n(CCCCN2CCC(c3cc(F)cc4oncc34)CC2)nc2ccccn12
InChIKey: NHSJCZWSFCNYLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.47, ALogP 3.44, HBA 7, HBD 0, PSA 68.57, QED 0.46
Compound (SMILES): CC(O)CN1[C@H](C)CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
InChIKey: GVCYHQGCEQPNRF-DFNIBXOVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 434.6, ALogP 4.56, HBA 4, HBD 1, PSA 26.71, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: YAPSGWICYFOODP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.43, ALogP 0.84, HBA 6, HBD 1, PSA 143.92, QED 0.58
Compound (SMILES): CCN(CC)c1ccc2c(c1)OC(=O)CC(C(=O)OC)=C2.Cl
InChIKey: MQRPZZGVAPLVCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 289.33, ALogP 2.4, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): O=C(CCc1ccccc1)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: KMYDIUHNPJAHHN-CTZUUEIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 492.58, ALogP 4.32, HBA 4, HBD 3, PSA 85.79, QED 0.4
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Oc2ccnc(Cl)n2)cc1
InChIKey: IFAVDLARDLVRRS-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.9, ALogP 4.17, HBA 5, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): Cc1cc(=O)oc2ccc(N3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IZNGBBMEBCZHBX-FTMHIQFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine human kappa opioid receptor expressed in CHO cell membranes after 1 hr by micro beta2 scintillation counting method
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 1224.34
Compound (SMILES): CCCCCC1=CC(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIKey: WQJZGZRGXVDCJN-FOWTUZBSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 transfected in HEK293 cells assessed as desensitization by measuring inhibition of AITC induced increase in intracellular Ca2+ concentration preincubated for 5 mins followed by AITC stimulation by Fluo4-AM dye based assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.47, ALogP 5.54, HBA 3, HBD 1, PSA 54.37, QED 0.34
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)cc1N1C[C@@H](C)O[C@@H](C)C1
InChIKey: WCFUZKVSNQNKIS-OYRHEFFESA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 650.27, ALogP 4.63, HBA 10, HBD 1, PSA 104.31, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccoc1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: BWZDLCCVRMCKON-OWOJBTEDSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of rat liver COMT using esculetin as substrate by fluorescence based spectrophotometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 275.22, ALogP 2.5, HBA 6, HBD 2, PSA 113.81, QED 0.29
Compound (SMILES): c1cn2cc(-c3cnc4c(c3)NCCO4)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: SCTDWLSAPWOTSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 484.56, ALogP 2.86, HBA 10, HBD 2, PSA 92.08, QED 0.44
Compound (SMILES): O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCC1
InChIKey: NEJMWPNVCQYZKG-SVBPBHIXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 674.82, ALogP 2.46, HBA 6, HBD 7, PSA 181.52, QED 0.08
Compound (SMILES): CCCN(C)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: PZZOCUIKGAUQOE-NSHDSACASA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 619.51, ALogP 4.33, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): CCCn1c(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)nc2ccc(C(=O)O)cc21
InChIKey: DKACOEJFOLNKJC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1401.3 nM (pChEMBL 5.849999904632568)
Descriptors: MW 564.47, ALogP 8.48, HBA 6, HBD 1, PSA 90.38, QED 0.19
Compound (SMILES): COc1c2cccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: LELJACWZFWEUNI-NFQNBQCWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to recombinant human integrin alpha5 (Phe42 to Tyr995 residues) beta1 (Gln21 to Asp728 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 624.66, ALogP -1.19, HBA 8, HBD 9, PSA 253.93, QED 0.09
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)nc2)c1C
InChIKey: RMFOCEZBWXODRV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of C-terminal His6-tagged rat DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.32, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.87
Compound (SMILES): CC(=O)Nc1c(F)cc(C(=O)N[C@H]2CC[C@H](O)CC2)cc1O[C@@H](C)c1ccccc1
InChIKey: FRBRZGLUFOZRGD-JVPBZIDWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.48, ALogP 3.96, HBA 4, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): C[N+]1(C)CCC(COC(=O)Nc2ccc(F)cc2-c2cccc(Cl)c2)CC1.O=C[O-]
InChIKey: JFVMYRHABJUKOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 391.89, ALogP 5.18, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCc3cc(C(=O)NCCNC(=O)CCc4cn(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)cn4)cc(C(=O)NCCNC(=O)CCc4cn(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)cn4)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XIZWLELAVBPDNB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1969.46
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1
InChIKey: CYUGBWPMMZVPDP-HXUWFJFHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.63, ALogP 4.67, HBA 7, HBD 2, PSA 87.22, QED 0.36
Compound (SMILES): O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccccc1)NCc1ccccc1
InChIKey: CEBOAMBQCPCJSE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 77010 nM (pChEMBL 4.110000133514404)
Descriptors: MW 526.75, ALogP 6.94, HBA 5, HBD 1, PSA 47.94, QED 0.27
Compound (SMILES): COc1cc2c3c(c1O)-c1cc([N+](=O)[O-])ccc1CC3N(C)CC2
InChIKey: COEIYPFBVNMGKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 326.35, ALogP 3.06, HBA 5, HBD 1, PSA 75.84, QED 0.68
Compound (SMILES): N#CCNC(=O)N1CC=C(c2cccc3nc(NC(=O)C4CC4)nn23)CC1
InChIKey: RXRJJVKGIFEVSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 365.4, ALogP 1.4, HBA 6, HBD 2, PSA 115.42, QED 0.79
Compound (SMILES): CC1(C)CN2CCNCc3ccc(Br)c1c32
InChIKey: BOWKYNAGSRTBAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.2, ALogP 2.65, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): COCCOc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: XJEBSHOFIMSIIB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.51, ALogP 4, HBA 5, HBD 0, PSA 48, QED 0.43
Compound (SMILES): COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: DCXVUQSMBOCIKC-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of GRP94 (unknown origin)
Measurement: IC50 = 197.13 nM (pChEMBL 6.710000038146973)
Descriptors: MW 466.54, ALogP 3.15, HBA 9, HBD 2, PSA 109.94, QED 0.51
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4cccc(OC)c4)c(C)c3c2)CC1
InChIKey: PBWOYZALOXLQQU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.53, ALogP 4.55, HBA 3, HBD 2, PSA 40.29, QED 0.66
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4nccs4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: OPRQSQDMYPVYOV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 466.57, ALogP 3.59, HBA 10, HBD 1, PSA 100.03, QED 0.46
Compound (SMILES): CCCCc1nc(=O)cc(O)n1-c1ccccc1OC
InChIKey: FZZNDWZADHKAGJ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 274.32, ALogP 2.29, HBA 5, HBD 1, PSA 64.35, QED 0.91
Compound (SMILES): CC(C)Cc1nc(-c2nnc(CC(C)(C)C(=O)O)o2)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(F)c1C(F)F
InChIKey: CZZWOGGSAFJKEU-NSHDSACASA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 628.62, ALogP 6.02, HBA 8, HBD 2, PSA 135.28, QED 0.25
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CC5COCC5C4)cc3)c2n1
InChIKey: HXAUKOJONYIXCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 437.51, ALogP 4.1, HBA 7, HBD 2, PSA 83.37, QED 0.44
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIKey: KTERKZCXUGODHD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at THRbeta (unknown origin) incubated for 14 to 16 hrs by dual glo luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 700.83, ALogP 5.39, HBA 3, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc([C@H](O)Cn2ccc3cccc(C(=O)O)c32)c1
InChIKey: GOERAAJVARXHDP-JWQCQUIFSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using fluorescent peptide as substrate by florescence assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 456.54, ALogP 5.26, HBA 5, HBD 3, PSA 97.71, QED 0.37
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)CC(=O)O)nn1CC(C)C
InChIKey: PHWLRUWQFPDCSZ-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.58, ALogP 4.43, HBA 6, HBD 2, PSA 102.68, QED 0.4
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)CC1
InChIKey: XYSRFXJWVVBKGT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cells
Measurement: Ki = 3104 nM (pChEMBL 5.510000228881836)
Descriptors: MW 472.55, ALogP 1.71, HBA 9, HBD 2, PSA 113.79, QED 0.44
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(=O)Nc2ccc(O)cc2)[C@@H](c2ccccc2)C1
InChIKey: YHTHEHWLTPHYSR-BJKOFHAPSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)/Bim interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 375.51, ALogP 6.2, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1)C(F)(F)C(O)CCc1ccccc1
InChIKey: INCSMEXWPSKUGX-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.35, ALogP 2.93, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: DWHVELUHKZEMNM-CSSHXORXSA-O
Target: E3 SUMO-protein ligase CBX4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00257
Assay: Binding affinity to CBX4 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1214.43
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(=O)O)[C@H](c2ccccc2)C1
InChIKey: GZLLWIUBFDJKDF-MSOLQXFVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)/Bim interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 284.4, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): NCCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(F)cc1
InChIKey: PTOFZDQATQXAPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 365.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 526.68, ALogP 2.94, HBA 5, HBD 2, PSA 109.73, QED 0.34
Compound (SMILES): CCCn1nc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)cc1-c1c(OC)cccc1OC
InChIKey: SRBJMCFCCIYEJA-IBGZPJMESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 471.6, ALogP 4.91, HBA 6, HBD 2, PSA 102.68, QED 0.46
Compound (SMILES): CCC(=O)CCCCCC(Oc1ccc2ccccc2c1)c1ncc(Cc2ccccc2)[nH]1
InChIKey: QAGAFOZDNIQYCO-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Inhibition of Trypanosoma cruzi CYP51
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 440.59, ALogP 7.2, HBA 3, HBD 1, PSA 54.98, QED 0.24