lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NCc2nc3c(OCC4CCCCC4)cccc3[nH]2)cc1
InChIKey: VLXYCCNZQXRRPI-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 5.14, HBA 4, HBD 2, PSA 59.17, QED 0.61
Compound (SMILES): CC(C)c1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: WYYDPTJCPRDSKX-BRJLIKDPSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 444.39, ALogP 7.04, HBA 5, HBD 0, PSA 38.89, QED 0.24
Compound (SMILES): O=C(CN1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)[C@H]1CCCN1
InChIKey: JUJOPPKPEVAXKP-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 1767 nM (pChEMBL 5.75)
Descriptors: MW 527.58, ALogP 1.43, HBA 11, HBD 1, PSA 104.54, QED 0.49
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)CC1CCCC1
InChIKey: NAGQEUPFAMXLQP-SRZZPIQSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 8 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.86, ALogP 4.03, HBA 4, HBD 2, PSA 83.55, QED 0.45
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OCC)c3)nc(-c3ccccc3)n2)cc1
InChIKey: GDOVUYXMDVFAOO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 29030 nM (pChEMBL 4.539999961853027)
Descriptors: MW 460.53, ALogP 5.9, HBA 5, HBD 0, PSA 53.47, QED 0.29
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC1(CC2)CCN(Cc2ccccc2OC(F)(F)F)C1=O
InChIKey: WPAMMGVDEOZEHI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-H2 as substrate measured by electrophoretic mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.41, ALogP 3.61, HBA 4, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1O
InChIKey: AVPCNTBPQZAKSL-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(F)c(/C=C/[N+](=O)[O-])c1
InChIKey: APVHXMAEFGLELH-BQYQJAHWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase Y258A mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 297.28, ALogP 2.79, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4N)CC3)ncnc2c1
InChIKey: UCMVZMXGBOBQEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 446.43, ALogP 4.14, HBA 6, HBD 1, PSA 90.57, QED 0.61
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cn4)cc3)c(C(N)=O)c2N)C1
InChIKey: HECPFMSMYZURCE-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 437.89, ALogP 3.19, HBA 8, HBD 2, PSA 136.08, QED 0.58
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=Cc1ccncc1
InChIKey: ZCZFQYHYWNDDLP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.14, ALogP 3.34, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)nn1C
InChIKey: SUCMYGZDCDSZOY-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 449.56, ALogP 4.66, HBA 8, HBD 2, PSA 80.55, QED 0.46
Compound (SMILES): CN1c2ccc(OC(=O)NCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIKey: IIYCFZYZEBPHEH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 468.6, ALogP 4.34, HBA 5, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): Cc1cncc(Oc2cnc3c(c2CCC(C)C)c(=O)n(CCCO)c(=O)n3C)c1
InChIKey: HGCKPRBWMOJQIZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 412.49, ALogP 2.56, HBA 8, HBD 1, PSA 99.24, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)Nc1cc(Cl)c(Cl)cc1S(=O)(=O)O
InChIKey: VIAOOLNFRLBZGI-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 incubated for 10 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS addition and measured after 30 mins by fluorescence method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 522.19, ALogP 6.98, HBA 4, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(nnc4C4CCCC4)C3)cc1)C2=O
InChIKey: FMVGMOVFNFTMQG-STZFKDTASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 483.53, ALogP 3.31, HBA 7, HBD 1, PSA 120.41, QED 0.57
Compound (SMILES): CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ncc21
InChIKey: ILCCYGSGXUULKR-UHFFFAOYSA-N
Target: Protein M2-1 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P04545
Assay: Viral Cytopathic Effect (CPE) Assay: To measure anti-RSV activity of compounds, 96-well plates are seeded with 6×103 cells per well in Dulbecco's modified Eagle's medium (DMEM) containing 10% fetal bovine serum (FBS). Cells are infected the next day with sufficient RSV Long strain (ATCC) to produce an approximately 80-90% cytopathic effect after 6 days, in the presence of serial half-log diluted compound in a total volume of 200 μA per well. The viability of cells is assessed after 6 days using Cell Counting kit-8 (Dojindo Molecular Technologies). The absorbance at 450 nm and referenced at 630 nm is measured to determine 50% effective concentration (EC50)The compounds of the present invention were tested for their anti-RSV activity, and the activation as described herein. The Examples were tested in the above assay and found to have EC50 of about 0.0001 μM to about 10 μM. Particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 1 μM. Further particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 0.1 μM.
Measurement: EC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 430.92, ALogP 2.71, HBA 6, HBD 0, PSA 85.16, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(C5COC5)c4n3)cc2)CC1
InChIKey: SMXRRJDAWALKLK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain (215 to 646 residues) expressed in baculovirus expression system measured after 1 hr by TR-FRET assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 537.45, ALogP 4.83, HBA 8, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3nc4ccccc4[nH]c3=O)s2)cc1
InChIKey: TVQDELFXCBNCMZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 330.7 nM (pChEMBL 6.480000019073486)
Descriptors: MW 424.51, ALogP 4.02, HBA 7, HBD 3, PSA 112.66, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N[C@H](C(=O)O)C(C)C)c3ccccc23)cc1
InChIKey: QBSJORIXDNUQLS-NRFANRHFSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.51, ALogP 4.17, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): NC(=O)c1c(N)nn2cc(N3CCC[C@@H]3c3cc(F)ccc3F)cnc12
InChIKey: CPIRXBOZLRFATD-CYBMUJFWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N- terminal GST-tagged human TRKA cytoplasmic domain (436 to 790 end residues) using TK peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 358.35, ALogP 2.03, HBA 6, HBD 2, PSA 102.54, QED 0.75
Compound (SMILES): OCCCc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: UWVBWBKYVHHNLM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.82, ALogP 3.39, HBA 4, HBD 1, PSA 50.42, QED 0.78
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@@H](CO)O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)O2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCCCCCCN=[N+]=[N-])O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O
InChIKey: YYLCULMZBQWACC-QBLUQDQTSA-N
Target: Sialic acid-binding Ig-like lectin 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y286
Assay: Binding affinity to recombinant human Fc-fused siglec-7 after 1 hr by fluorescence based glycan microarray analysis
Measurement: Kd = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1341.24
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Oc4ccc(F)cc4)cc3)c2c1
InChIKey: BJCNLOLHBKCBSA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 424.39, ALogP 3.98, HBA 6, HBD 1, PSA 100.77, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: NCYHSIBNMSMGIZ-HKPWDZHJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1755.02
Compound (SMILES): COC(=O)c1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIKey: QWNOTMVBAHMRFZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 355.38, ALogP 4.25, HBA 7, HBD 1, PSA 94.36, QED 0.42
Compound (SMILES): N#Cc1ccccc1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: WXLYHDVCFVOHDU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 728.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 376.39, ALogP 4.44, HBA 4, HBD 2, PSA 82.35, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2ccc(F)cn2)c1
InChIKey: MLKYORIAENTJBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 452.44, ALogP 4.67, HBA 5, HBD 1, PSA 78.25, QED 0.61
Compound (SMILES): CCOC(=O)c1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2CCOC
InChIKey: XBMBQASBOYYJLV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 416.5, ALogP 2.6, HBA 8, HBD 0, PSA 79.53, QED 0.53
Compound (SMILES): COCCN1CCN(C(CN2CCN(c3ccccc3)CC2)c2ccccc2)CC1
InChIKey: GLYHLVCRYRDKDM-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.59, ALogP 2.81, HBA 5, HBD 0, PSA 22.19, QED 0.67
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: CFSRHILWSFVVFP-KHKNYGNASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1821 nM (pChEMBL 5.739999771118164)
Descriptors: MW 2868.48
Compound (SMILES): COc1cc(C(=O)NNS(=O)(=O)c2ccccc2)cc(-n2cccn2)c1
InChIKey: IXELVFMBATXUAR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.41, ALogP 1.5, HBA 6, HBD 2, PSA 102.32, QED 0.64
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)Nc3ccc4ccccc4c3)n(-c3ccccc3)n2)cc1C
InChIKey: RZZKGPAJUROKKG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 3 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 534.69, ALogP 6.93, HBA 5, HBD 2, PSA 76.02, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccncc1)c1ccc2ccccc2c1O
InChIKey: HYKFFIDIHKJHDA-VMPITWQZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 275.31, ALogP 3.84, HBA 3, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): COc1ccccc1S(=O)(=O)/C=C/c1ccccn1
InChIKey: LYVCCFSDVIHVOD-PKNBQFBNSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 275.33, ALogP 2.53, HBA 4, HBD 0, PSA 56.26, QED 0.86
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
InChIKey: QPGOYCANFANGDN-CQSZACIVSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by amplex red staining-based horseradish peroxidase/glutamate oxidase coupled assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 381.46, ALogP 2.2, HBA 8, HBD 2, PSA 95.93, QED 0.68
Compound (SMILES): Cc1nccnc1N(C(=O)N1CCC(c2ccccc2)CC1)[C@@H]1CCCNC1
InChIKey: UQVPGVALXWIBAG-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 379.51, ALogP 3.34, HBA 4, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(S(C)(=O)=O)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: MFHYKRDJUIURSF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.57, ALogP 4.68, HBA 6, HBD 1, PSA 84.94, QED 0.49
Compound (SMILES): Cc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc12
InChIKey: IHOIBWGLUSSODJ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 510.51, ALogP 5.46, HBA 4, HBD 3, PSA 91.56, QED 0.31
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)N2CCc3ccccc3C2)C1
InChIKey: MTDFSZKLGALOJX-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 306.39, ALogP 0.43, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: PIHGKQLJAXJMTF-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.98, ALogP 3.15, HBA 4, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)C(=O)NCc1ccccc1
InChIKey: IJBAPUBJJRGFEI-JWDFLIAJSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 20440 nM (pChEMBL 4.690000057220459)
Descriptors: MW 497.64, ALogP 3.54, HBA 5, HBD 4, PSA 116.76, QED 0.34
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: SMUGRAZZCXGXQM-CMOJMFATSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 740.08, ALogP 10.28, HBA 5, HBD 3, PSA 130, QED 0.08
Compound (SMILES): N#Cc1c(-c2ccco2)cc(C2CC2)[nH]c1=S
InChIKey: BIHZJPZRWGGQBP-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 242.3, ALogP 3.75, HBA 3, HBD 1, PSA 52.72, QED 0.82
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1Cc2ccccc2C1
InChIKey: XUYQLDGOGJFGQU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 308.16, ALogP 3.86, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccc2ccccc12
InChIKey: BFXSBNUFADWOKY-QFIPXVFZSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 422.46, ALogP 3.33, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): C[C@@H](Nc1nc(N2C(=O)OC[C@@H]2c2ccccc2)c2cn[nH]c2n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIKey: DLAYPPZBDFFXGR-QVKFZJNVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-KG as substrate after 90 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 500.95, ALogP 5.06, HBA 8, HBD 2, PSA 113.85, QED 0.33
Compound (SMILES): COc1cnc(-c2ccccn2)nc1N(C)C(C)C
InChIKey: PFSADRKLQBMTGW-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 258.32, ALogP 2.39, HBA 5, HBD 0, PSA 51.14, QED 0.84
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(C#N)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: IIRJKMJZLJRGQN-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.48, ALogP 3, HBA 10, HBD 3, PSA 142.67, QED 0.38
Compound (SMILES): CCCCc1nc(C)c(CC(=O)OCC2CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: ISXZEQNKTBOEAW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 528.61, ALogP 4.45, HBA 8, HBD 1, PSA 120.08, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: XRUVLDILTYCIKH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin expressed in HEK293 cells using S-2238 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.96, ALogP 4.3, HBA 6, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccccc2O)cc1F.O=CO
InChIKey: DIMBFBYINLKJDR-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human FLAG-tagged KLK5 expressed in baculovirus infected sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.27, ALogP 2.07, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): COCCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: UYNHHERHWRBIIB-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 446.56, ALogP 3.6, HBA 8, HBD 1, PSA 91.32, QED 0.43
Compound (SMILES): CCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(Br)c1)[C@H](CC)C(=O)N2C
InChIKey: NQROQCRXQDNZSD-RUZDIDTESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Displacement of kinase tracer 236 from human N-terminal GST-tagged ALK F1174L mutant (1058 to 1620 residues) after 60 mins by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 636.6, ALogP 4.97, HBA 8, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): O=C(Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1)C1CCCCC1
InChIKey: KPMLCQPOXALFEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of purified recombinant VEGFR2 kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 567.6, ALogP 7.32, HBA 6, HBD 3, PSA 109, QED 0.19
Compound (SMILES): Nc1nc2ccc(C(=O)NCc3ccccc3)cc2s1
InChIKey: WWHQYWKHVWHIKD-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 283.36, ALogP 2.81, HBA 4, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): Cl.Cl.N#Cc1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1
InChIKey: UQNBKBFUGPTVCX-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 580.64, ALogP 5.9, HBA 6, HBD 3, PSA 95.41, QED 0.24
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3)c2)s1
InChIKey: VAXRNWISRHDJAY-KRWDZBQOSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 510.63, ALogP 3.41, HBA 7, HBD 1, PSA 106.77, QED 0.5
Compound (SMILES): CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCC(=O)O)C2=C1CCCC2=O
InChIKey: OJWNDLQTNXZWHJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of Ac-ARTEVHLRKS-(Ahx)-(Ahx)-K(5-FAM)-NH2 from recombinant full-length human N-terminal His6-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 415.87, ALogP 3.85, HBA 5, HBD 1, PSA 83.91, QED 0.8
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2sncc2c1)c1ccccc1
InChIKey: ZQIGDTAJJDEEJC-LVMHYTKUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.53, ALogP 6.76, HBA 3, HBD 1, PSA 50.19, QED 0.28
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Br)[C@H]1O)Oc1ccccc1
InChIKey: ZTJBRLHJSDGEDC-RSGUMUMRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in wild type HCV genotype 1b infected in human Huh7 replicon cells after 5 days by RT-PCR assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 594.33, ALogP 1.99, HBA 10, HBD 3, PSA 158.18, QED 0.21
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3cc4n(n3)CCC(=O)N4)ccc2n1
InChIKey: CLNKBNFRNOLYBR-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 481.48, ALogP 4.92, HBA 7, HBD 3, PSA 110.75, QED 0.36
Compound (SMILES): CCc1cccc(N2CCN(C)CC2)c1Cl
InChIKey: WDYXVLOKALEPOS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2L receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 238.76, ALogP 2.65, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): COc1ccccc1CN1CCC(CN)CC1
InChIKey: MVYZSUHEKZXIRB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.34, ALogP 1.87, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIKey: UMANBUHWIZGPIR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 516.37, ALogP 5.89, HBA 4, HBD 2, PSA 92.47, QED 0.24
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4ncsc4c3)c2c1
InChIKey: XXUZHBQHZWBYMN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of GSK657 binding to human RIPK1 (1 to 328) by fluorescence Polarization assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 383.5, ALogP 4.77, HBA 6, HBD 1, PSA 71.95, QED 0.55
Compound (SMILES): CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(C)c(OC)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O
InChIKey: ZAPGMDYFSUZKCG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a JFH1 NS5B RNA dependent RNA polymerase infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 671.75, ALogP 5.58, HBA 8, HBD 2, PSA 143.73, QED 0.2
Compound (SMILES): O=C(O)[C@H]1CC[C@](O)(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: NIKFOKKZAYXJKS-PNOGGZOTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 669.59, ALogP 5.34, HBA 5, HBD 2, PSA 111.98, QED 0.33
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1)c1ccc(Br)cc1
InChIKey: DWZBHRAHLPURGH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55664
Assay: Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherichia coli BL21 (DE3) using FBP as substrate measured over 5 mins
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 378.25, ALogP 2.4, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(Cc4ccc(F)cc4)c3=O)noc1-2
InChIKey: UVMMLCCSQCRWAG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 476.51, ALogP 4.09, HBA 7, HBD 1, PSA 91.29, QED 0.47
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(N6CCN(CC7CC7)CC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: OYZWQPOQFLJIFK-OWDVXBOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 595.83, ALogP 5.62, HBA 6, HBD 0, PSA 37.41, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)Nc2c(N[C@H]3CO[C@H]4OCC[C@H]43)c(=O)c2=O)cc1
InChIKey: XDNRBKBBLUFFJU-XXPVTOLNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 613.73, ALogP 2.2, HBA 10, HBD 3, PSA 143.5, QED 0.23
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NC(C)=O)nc1C)cn2S(=O)(=O)c1cccc2ccccc12
InChIKey: MBPFYWWVUAASJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 4.7, HBA 6, HBD 2, PSA 106.08, QED 0.38
Compound (SMILES): Cc1c(C#Cc2cnc3cnc(-c4ccccc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: NLFFJXBANCVTJV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 608.67, ALogP 6.12, HBA 6, HBD 1, PSA 65.77, QED 0.24
Compound (SMILES): O=C(O)c1[nH]c(-c2ccccc2)cc(=O)c1O
InChIKey: OLKXCCCVPSAOPE-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 231.21, ALogP 1.45, HBA 3, HBD 3, PSA 90.39, QED 0.73
Compound (SMILES): COc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: WAVBMZKNQVMSJB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-LBD fused RXRalpha (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 258.27, ALogP 3.07, HBA 3, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): Cn1cc2c(nc(NCCCOCCOCCOCCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: ZYQJMXBLKSAHAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 558.64, ALogP 3.04, HBA 13, HBD 2, PSA 152.09, QED 0.2
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(NS(=O)(=O)C4CC4)cc3)cc2)CC1.Cl.Cl
InChIKey: QLGROSDEQNLBGY-REGNQMMOSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3633 nM (pChEMBL 5.440000057220459)
Descriptors: MW 559.78, ALogP 5.85, HBA 5, HBD 2, PSA 72.88, QED 0.29
Compound (SMILES): CCCOc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)NCc1cccs1)CC2
InChIKey: HLKURQSOUCZTNK-SJLPKXTDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.57, ALogP 5.21, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: GYXAJVPFFILTAV-NSOVKSMOSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 641.8, ALogP 4.26, HBA 8, HBD 6, PSA 185.31, QED 0.05
Compound (SMILES): CCCCCn1c(C(=O)N[C@H](C(N)=O)C(C)C)cc2ccccc21
InChIKey: MUOMRMYIZWNKFA-KRWDZBQOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 329.44, ALogP 3.07, HBA 3, HBD 2, PSA 77.12, QED 0.73
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Br)ccc2OCCC)C(=O)Cc2ccsc2)cc1
InChIKey: ZRZMHYNSNYGWPP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 589.58, ALogP 5.02, HBA 5, HBD 1, PSA 75.71, QED 0.28
Compound (SMILES): O=S(=O)(F)/C=C/c1ccc2ccccc2c1
InChIKey: XPRRCHLMIBZPKG-BQYQJAHWSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 236.27, ALogP 3.11, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2Oc2ccccc2)C1
InChIKey: DHCVLGXJHPETPE-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 312.41, ALogP 2.42, HBA 4, HBD 2, PSA 44.73, QED 0.86
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1SC
InChIKey: SCIWGEKFVKSGRB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 383.45, ALogP 4.18, HBA 6, HBD 3, PSA 78.94, QED 0.55
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccccc45)C3)c(=O)n3ccccc23)cc1
InChIKey: LMKOKEWRSZSLAW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 522.65, ALogP 5.28, HBA 6, HBD 1, PSA 71.74, QED 0.28
Compound (SMILES): COC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: XWYBGCNZVGKOLT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 331.76, ALogP 2.3, HBA 6, HBD 0, PSA 65.6, QED 0.69
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(OC(F)(F)F)c1
InChIKey: PAORABHCETVZBY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 456.19, ALogP 3.55, HBA 5, HBD 3, PSA 112.93, QED 0.63
Compound (SMILES): N#Cc1cccc(N2CC[C@](O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)c1
InChIKey: PGSDAKARRVQODV-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 387.8, ALogP 2.13, HBA 4, HBD 2, PSA 93.43, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncnc4ccccc34)CC2)cc1Cl
InChIKey: JFQVYIOQQNRVGZ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.88, ALogP 4.15, HBA 5, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCC(C)C)c(CN)c3)ccc12
InChIKey: KKYUTGBWWGRFGM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 335.45, ALogP 4.29, HBA 4, HBD 2, PSA 74.16, QED 0.73