lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1
InChIKey: VQNFTWYXNXWCRC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.96, ALogP 2.54, HBA 8, HBD 0, PSA 89.27, QED 0.55
Compound (SMILES): Cc1c(C(=O)N2CCC(n3ccnc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IBJQMXQTOFNUQD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.87, ALogP 1.84, HBA 8, HBD 1, PSA 106.11, QED 0.54
Compound (SMILES): CCOc1ccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1
InChIKey: GOVLRXODZMGFFG-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA interaction using Cy3-dT30-Cy5 ssDNA by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 442.54, ALogP 5.73, HBA 7, HBD 1, PSA 69.16, QED 0.38
Compound (SMILES): COc1cc(C(F)(F)F)nc2ccc(COc3ccc(OCC4CCN(C)CC4)c(/C=C(\CCC4CC4)C(=O)O)c3)cc12
InChIKey: JUUYDZRCNZTBLB-LFVJCYFKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 598.66, ALogP 7.22, HBA 6, HBD 1, PSA 81.12, QED 0.22
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2cccc(F)c2)C3)n(C)c1=O
InChIKey: KQGRGPHKPWPGOV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 329.33, ALogP 0.59, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CC1(Nc2nc(-c3ccc4[nH]ncc4c3)nc3cnccc23)CC1
InChIKey: JVKXGULJDKFZRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 316.37, ALogP 3.53, HBA 5, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): c1ccc(-c2cnc[nH]2)c(OCCC2CC2)c1
InChIKey: ACCSJWJGSNYDNP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 228.29, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1
InChIKey: IDAQCJJCLPZLAN-IGEOTXOUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.59, ALogP 3.8, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)C5CCCCC5)s4)cc3)cc2)s1)C1CCCCC1)C1CC1
InChIKey: OUFRFORUHGGTBA-XCIZVNRNSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 873.2, ALogP 9.88, HBA 8, HBD 2, PSA 124.6, QED 0.14
Compound (SMILES): CC(C)C1=CC2=C(C(=O)C1=O)[C@@]1(c3nnc(-c4ccc(Br)cc4)o3)CCCC(C)(C)[C@@H]1CC2=O
InChIKey: WYLYTYURNKUTGR-CCLHPLFOSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 523.43, ALogP 5.57, HBA 6, HBD 0, PSA 90.13, QED 0.39
Compound (SMILES): C=CC(=O)N(C)C/C=C/c1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: CIPOFISKLHXNAY-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 503.55, ALogP 5.1, HBA 5, HBD 2, PSA 101.21, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(NC(=S)N/N=C/c2ccc(F)cc2)cc1
InChIKey: ZAMXIYWEQCJUEI-RQZCQDPDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ZMTFAL as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 332.36, ALogP 2.27, HBA 4, HBD 4, PSA 85.75, QED 0.3
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2cc(F)c(S(N)(=O)=O)cc21
InChIKey: CGSJBKFEHCYJAD-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 425.49, ALogP 3.13, HBA 5, HBD 2, PSA 98.21, QED 0.51
Compound (SMILES): Nc1nc2c(ncn2C[C@H](CO)n2cc(P(=O)(O)O)nn2)c(=O)[nH]1
InChIKey: IGLCXHKMJKROMP-RXMQYKEDSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by Hanes-plot based method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 356.24, ALogP -2.67, HBA 10, HBD 5, PSA 198.06, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NCc1cncc(-c2ccn(C)n2)c1
InChIKey: ISFMOWLMGGXLTK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of kinase tracer 178 binding to recombinant human His-tagged DDR1 expressed in baculovirus infected Sf9 cells incubated for 1 hr by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 8.53 nM (pChEMBL 8.069999694824219)
Descriptors: MW 465.48, ALogP 5.67, HBA 5, HBD 2, PSA 71.84, QED 0.38
Compound (SMILES): c1ccc(CC2CCN(CCNC3CCN(Cc4ccccc4)C3)CC2)cc1
InChIKey: GEXWVZZCZHWMJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate pre-incubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.58, ALogP 3.81, HBA 3, HBD 1, PSA 18.51, QED 0.75
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCN(S(C)(=O)=O)CC3)CC2)n1
InChIKey: ILPBAXLXWGLXAE-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 700.79, ALogP 0.02, HBA 14, HBD 0, PSA 159.43, QED 0.28
Compound (SMILES): Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2C(C)C)CC1=O
InChIKey: MMBVEHUVPBRIEU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 340.43, ALogP 2.05, HBA 4, HBD 1, PSA 69.3, QED 0.92
Compound (SMILES): Ic1ccncc1
InChIKey: RTLUPHDWSUGAOS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 205, ALogP 1.69, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)nc2)C1
InChIKey: UFMYCTWRHBZPRU-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 326.79, ALogP 2.69, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4cccnc4)s3)ncn2)CC1.Cl
InChIKey: YHPKLKCCQMBGON-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) (unknown origin) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate measured after 150 mins in presence of ATP by ADP-glo reagent based luminescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 367.48, ALogP 2.88, HBA 8, HBD 1, PSA 70.07, QED 0.74
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(C)C)C(N)=O)C1=O
InChIKey: MJJQMWXBWSPLPV-ZHQYZNGHSA-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 2625.06
Compound (SMILES): Cc1nn(-c2nc3ccsc3c(=O)[nH]2)c(C)c1C(=O)N1CCC(C(F)(F)F)CC1
InChIKey: NPZWXHJEFSBFKE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.44, ALogP 3.2, HBA 6, HBD 1, PSA 83.88, QED 0.68
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c(O)c1CC=C(C)C
InChIKey: WPYKEEIZSXOWNW-PKNBQFBNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 26560 nM (pChEMBL 4.579999923706055)
Descriptors: MW 442.51, ALogP 4.84, HBA 7, HBD 1, PSA 83.45, QED 0.32
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC2=NC(=O)/C(=C\c3ccc(C(F)(F)F)cc3)S2)cc1
InChIKey: GRHFUMQSUKEWKS-NTEUORMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 443.43, ALogP 3.37, HBA 6, HBD 2, PSA 110.85, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2nc3c(c(=O)[nH]2)CCC3)s1)N1CCC(C(F)(F)F)CC1
InChIKey: GQGHNHXCLCHVIH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 397.42, ALogP 3.4, HBA 4, HBD 1, PSA 66.06, QED 0.84
Compound (SMILES): Cc1occ(O)c(=O)c1C(=O)NCc1ccccc1
InChIKey: VIQFLYPALOUVKO-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.26, ALogP 1.58, HBA 4, HBD 2, PSA 79.54, QED 0.88
Compound (SMILES): COC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccc(F)cc1
InChIKey: UYXFYWBJQZPFDA-PPGNKHEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 334.42, ALogP 2.77, HBA 3, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): Cc1sc(N)nc1-c1cn(S(=O)(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: QPJFGZSLUPNSKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.53, ALogP 5.05, HBA 6, HBD 1, PSA 77.98, QED 0.44
Compound (SMILES): CN(C)C1=N[C@@H]2C[C@H](O)[C@@H](C(F)F)O[C@@H]2S1
InChIKey: PGGPTJXWYICMCH-FZGKIIIMSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.29, ALogP 0.76, HBA 5, HBD 1, PSA 45.06, QED 0.75
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OC(F)(F)F)c(O)cc2Br)C1=O
InChIKey: MFYXRWVGSHNQOM-OQFOIZHKSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 398.16, ALogP 3.72, HBA 5, HBD 1, PSA 66.84, QED 0.77
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c3N=C(NC(C)(C)C)N(C)S4(=O)=O)[nH]c21
InChIKey: UIPGRKAAMDJZHQ-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as reduction in phosphorylation of biotinylated-BAD peptide at Serine 112 residue preincubated for 30 mins followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 401.49, ALogP 2.5, HBA 5, HBD 3, PSA 106.66, QED 0.68
Compound (SMILES): CNc1ccc2c(N)c(C(=O)NCCc3ccc(C4CCN(C)CC4)cc3)sc2n1
InChIKey: JZHBEFKOFNWECF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 423.59, ALogP 3.7, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccc(Cl)c4Cl)c(=O)n3C)CC2)[C@@H]1N
InChIKey: YDOIDJXVWAVDGD-MEDUHNTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of bis-tyrosyl-phosphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation step leads to the release of the auto-inhibitory interface of SHP2, which in turn renders the SHP2 protein tyrosine phosphatase (PTP) active and available for substrate recognition and reaction catalysis. The catalytic activity of SHP2 was monitored using the surrogate substrate DiFMUP in a prompt fluorescence assay format.More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-binding surface (Corning, Cat#3575) using a final reaction volume of 25 μL and the following assay buffer conditions: 60 mM HEPES, pH 7.2, 75 mM NaCl, 75 mM KCl, 1 mM EDTA, 0.05% P-20, 5 mM DTT.The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of SHP2 was incubated with of 0.5 μM of peptide IRS1_pY1172(dPEG8)pY1222 (sequence: H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide) (SEQ ID NO:1). After 30-60 minutes incubation at 25° C., the surrogate substrate DiFMUP (Invitrogen, cat# D6567) was added to the reaction and incubated at 25° C. for 30 minutes. The reaction was then carefully diluted by the addition of 5 μL of a 160 μM solution of bpV(Phen) (Enzo Life Sciences cat# ALX-270-204). The fluorescence signal was monitored using a microplate reader (Envision, Perki-Elmer) using excitation and emission wavelengths of 340 nm and 450 nm, respectively. The inhibitor dose response curves were analyzed using normalized IC50 regression curve fitting with control based normalization.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.43, ALogP 3.15, HBA 8, HBD 2, PSA 99.4, QED 0.71
Compound (SMILES): COc1ccccc1/N=N\c1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
InChIKey: UVHOEUNRULJPLG-RQZHXJHFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as substrate measured after 1 hr using light irradiated compound at 365 nm for 45 mins by Western blot analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.39, ALogP 4.92, HBA 7, HBD 2, PSA 113.85, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)Nc2nc3ccc(C(=O)CBr)cc3[nH]2)cc1
InChIKey: XVSXAXQJUZYECS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using prephosphorylated peptide as substrate measured after 30 mins by Kinase-glo luminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.26, ALogP 3.47, HBA 4, HBD 3, PSA 96.11, QED 0.42
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3cnn(CC(=O)N(C)C)c3)ccc2n1
InChIKey: KEQHWBPACQMDFK-CQSZACIVSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.53, ALogP 4.66, HBA 7, HBD 2, PSA 101.96, QED 0.38
Compound (SMILES): Fc1ccccc1Cn1nnc2c(Br)cccc21
InChIKey: XUMOOVKNELYZAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 306.14, ALogP 3.38, HBA 3, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CCN3CCCC3)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
InChIKey: OVEDUXNOYGBBPF-HYFFOGBASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 585.36, ALogP 6.02, HBA 6, HBD 2, PSA 75.33, QED 0.35
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CCC(C(=O)N(C)C)C4)c1
InChIKey: FZCDZTJYZBKDBO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.55, ALogP 2.91, HBA 7, HBD 0, PSA 73.66, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(NS(C)(=O)=O)cc5)c4n3)cc2)CC1
InChIKey: XJKPEXCADVGMBD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 506.59, ALogP 2.04, HBA 10, HBD 2, PSA 125.35, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2cc3ccc(Cl)cc3s2)c1
InChIKey: LTGWPFNCTMJLKR-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 485.35, ALogP 6.41, HBA 4, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N3CCN(Cc4ccc(OC5CCNCC5)c(Cl)c4)CC3)o2)cc1
InChIKey: PWPWRCYTPQEUIT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.02, ALogP 4.56, HBA 6, HBD 1, PSA 81.74, QED 0.53
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](N)C4)nc3n2)cc1Cl.Cl.Cl
InChIKey: MPYHXRFCIRYQOC-IDMXKUIJSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 373.84, ALogP 2.6, HBA 7, HBD 1, PSA 77.91, QED 0.76
Compound (SMILES): COc1nc(N)nc2c1ccn2-c1cccc(C#CC(C)(O)c2nccs2)c1
InChIKey: LGGORNNFZYBDPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 2484 nM (pChEMBL 5.610000133514404)
Descriptors: MW 391.46, ALogP 2.73, HBA 8, HBD 2, PSA 99.08, QED 0.52
Compound (SMILES): O=C(NO)C(c1ccc(-c2cnco2)cc1)c1ccccc1F
InChIKey: ZGKWDJXPFDUIKR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 312.3, ALogP 3.12, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c2c1
InChIKey: XQIIZGJSJOEPKG-BRJLIKDPSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation preincubated for 30 mins followed by forskolin-stimulation and measured after 30 mins by HTRF assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 383.88, ALogP 3.83, HBA 3, HBD 4, PSA 85.29, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1CO)c1cc2cc(Cl)ccc2[nH]1
InChIKey: MIHSONGARKOFOS-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by absence of doxycycline by MTT assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 300.75, ALogP 3.57, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2ccc(Br)cc2)c1
InChIKey: DIPWFQCDPUSMCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 408.28, ALogP 2.94, HBA 4, HBD 0, PSA 51.66, QED 0.49
Compound (SMILES): Cn1nc(COc2cc(F)cc(F)c2)c2c1CCN(C(=S)Nc1ccc(Cl)cc1)C2
InChIKey: ZZPFGHWOGRQIRK-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R155
Assay: Inhibition of mouse PDS stably expressed in FRT cells coexpressing EYFP-H148Q/I152L/F46L assessed as reduction in I-/Cl- exchange incubated for 10 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.93, ALogP 4.69, HBA 4, HBD 1, PSA 42.32, QED 0.59
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)OC(=O)[C@@H]2CCCN2C1=O
InChIKey: VZPCTYXYROFNQP-MLQIYEICSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) using BODIPY-FL-casein as substrate by fluorescence based assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 847.84, ALogP 3.01, HBA 8, HBD 4, PSA 186.56, QED 0.25
Compound (SMILES): CCCCc1nc(C(C)C)c(CC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: AGTBDYUKVYUOHD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 530.63, ALogP 4.87, HBA 8, HBD 1, PSA 120.08, QED 0.27
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)Cc3cnc(-c4ccnc(F)c4)c(C)c3)nc2)CC1
InChIKey: AXXNRMISICMFNS-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Wnt-Luc Reporter Assay: Human embryonic kidney 293 cells (obtained from American Type Culture Collection, ATCC, Manassas, Va.) are cultured in DMEM medium (Gibco/Invitrogen, Carlsbad, Calif.) supplemented with 10% FBS (Gibco/Invitrogen, Carlsbad, Calif.), 50 unit/mL penicillin and 50 μg/mL of streptomycin (Gibco/Invitrogen, Carlsbad, Calif.) at 37° C. with 5% CO2 in air atmosphere. 293 cells in a 10 cm dish are co-transfected with 8 μg of STF-reporter plasmid containing a luciferase gene driven by Wnt-responsive elements and 2 μg of pcDNA3.1-Neo (Gibco/Invitrogen, Carlsbad, Calif.) with 30 μL of FuGENE6 (Roche Diagnostics, Indianapolis, Ind.) following the manufacturer's protocol. Stable cell lines (293 Wnt-Luc) were selected with 400 μg/mL of G418 (Gibco/Invitrogen, Carlsbad, Calif.). The 293 Wnt-Luc cells and L-cell Wnt3a cells (obtained from American Type Culture Collection, ATCC, Manassas, Va.) are trypsinized and co-cultured into a 384-well plate with DMEM medium supplemented with 2% FBS, and treated with different concentrations of a compound of the invention. After 24 hours, the firefly luciferase activities are assayed with the Bright-Glo Luciferase Assay System (Promega, Madison, Wis.). The IC50 is measured when the effect of the compound reduces the luminescence signal by 50%.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 448.5, ALogP 2.84, HBA 6, HBD 1, PSA 91.32, QED 0.6
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(C)=O)cc21
InChIKey: OWESTHMDYXUCHI-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.47, ALogP 4.3, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: WQACRYSVDWWUMR-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 15 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 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 441.51, ALogP 3.81, HBA 5, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21
InChIKey: YCVCHOFVNGMCDV-JOCHJYFZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 464.44, ALogP 4.81, HBA 4, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): COC(=O)c1ccc2nc(-c3c[nH]c(C)n3)c(Nc3ccc(OC)cc3)n2c1
InChIKey: GLIOSOGDSIBUTD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 8574 nM (pChEMBL 5.070000171661377)
Descriptors: MW 377.4, ALogP 3.57, HBA 7, HBD 2, PSA 93.54, QED 0.52
Compound (SMILES): COc1cc(N2CCC(C(O)Cn3nc(C(F)(F)F)nc3C)CC2)ccc1Cl
InChIKey: ZWZBDOJNJCRALN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of human [125I]-MIP-1alpha from CCR1 in human THP-1 cells incubated for 30 mins by radioligand binding assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 418.85, ALogP 3.54, HBA 6, HBD 1, PSA 63.41, QED 0.8
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)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]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KCDBJDGITGQSGQ-AKAUSORWSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA at 10 uM using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 2844.4
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN)cc4)c3n2)c1.Cl
InChIKey: LVMQNBNZPASSTN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.52, ALogP 4.15, HBA 7, HBD 3, PSA 124.74, QED 0.37
Compound (SMILES): O=C(CC1CCOCC1)Nc1cccc2c1CCC2N1CC2CCC(C1)N2C(=O)C1CCCC1
InChIKey: ZNRQHTDFPUXSMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.64, ALogP 4.29, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)n2ccn(C)c(=O)c12
InChIKey: YDMOIQLEOJEWLY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 423.49, ALogP 3.78, HBA 6, HBD 1, PSA 81.81, QED 0.53
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(Cc4ccccn4)C3)cc2OC)cc1
InChIKey: HIFHGMUWQUTHTR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.51, ALogP 4.83, HBA 4, HBD 0, PSA 34.59, QED 0.55
Compound (SMILES): C[C@@H](Oc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CC[C@@](C)(O)CC2)c2c(Cl)c[nH]c2n1)C(F)(F)F
InChIKey: IUWWRSQCDUQDEZ-CAQPCFEESA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Kinase Tracer 236 binding to recombinant human full-length GST-tagged TTk expressed in baculovirus expression system measured after 1 hr by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 555.99, ALogP 5.46, HBA 7, HBD 3, PSA 112.6, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O)c1c(F)cccc1Cl
InChIKey: LVTLZNKOOJDAKJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.76, ALogP 7.27, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2CCN(Cc3ccc(OC4CCNCC4)c(Cl)c3)CC2)o1
InChIKey: CGGQNCJPNWJENQ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.04, ALogP 5, HBA 5, HBD 1, PSA 57.95, QED 0.52
Compound (SMILES): O=c1cc(-c2ccccc2F)sc2c1ccc1ccccc12
InChIKey: YJKHADKUGZKXCS-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 103.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 306.36, ALogP 5.22, HBA 2, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc([C@H](C)NCO)o3)CCCC(C)(C)[C@@H]1CC2
InChIKey: RBPXDDKOZBAQRF-ZSCHSRKISA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 429.56, ALogP 4.26, HBA 7, HBD 4, PSA 111.64, QED 0.41
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ZVQMDGNXNVUDFH-FTPWBBLSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1908.25
Compound (SMILES): Br.COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl
InChIKey: XLWVPDCOVAUZNX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.84, ALogP 3.51, HBA 6, HBD 0, PSA 48.23, QED 0.7
Compound (SMILES): NC1(C(=O)O)CCCC1CCCB(O)O
InChIKey: HBEGNHDSKKYWSU-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 215.06
Compound (SMILES): CC(=O)NCCNCc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)c2nncn2c1
InChIKey: WWNKYLAELOANEZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 1487 nM (pChEMBL 5.829999923706055)
Descriptors: MW 442.52, ALogP 3.18, HBA 6, HBD 3, PSA 100.42, QED 0.36
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCOC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6COCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIKey: XSLTUSLFYQABCH-ZYADHFCISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 809.92, ALogP 5.47, HBA 10, HBD 5, PSA 205.13, QED 0.11
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)cn(CCn2cnnn2)c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: JPJQRHQCRBXEFA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 510.56, ALogP 4.73, HBA 9, HBD 0, PSA 95.79, QED 0.32
Compound (SMILES): CN(C)CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(-c5cccnc5)cc4c32)cc1
InChIKey: QQLYUEXBNNOJSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ADP-gloassay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.49, ALogP 4.3, HBA 6, HBD 1, PSA 80.37, QED 0.44
Compound (SMILES): Cc1c(C(=O)N2CC(N3CCC(F)CC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GSXBZSYRHIHWQI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.43, ALogP 0.78, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): Nc1nc2c(ncn2CCCSCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+]
InChIKey: VQMSNHJUXGQMSX-UHFFFAOYSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by Hanes-plot based method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.28, ALogP -0.04, HBA 7, HBD 4, PSA 147.12, QED 0.43
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C(CSC(C)=O)CSC(C)=O
InChIKey: ISBDGKGTFDHHAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 575.09, ALogP 6.16, HBA 9, HBD 2, PSA 121.18, QED 0.29
Compound (SMILES): CC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](C)CC(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2)C1
InChIKey: ZDJYWQCDNKSYCH-JEYXGXKBSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP-1alpha from CCR1 in human THP-1 cells after 12 h by scintillation proximity assay
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 478.03, ALogP 2.99, HBA 4, HBD 3, PSA 98.74, QED 0.59
Compound (SMILES): Cn1nc(COc2cc(F)cc(F)c2)c2c1CCN(C(=O)Nc1ccc(Br)cc1)C2
InChIKey: SPAAHBREGWIQQZ-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R155
Assay: Inhibition of mouse PDS stably expressed in FRT cells coexpressing EYFP-H148Q/I152L/F46L assessed as reduction in I-/Cl- exchange incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 477.31, ALogP 4.63, HBA 4, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): Cc1cc(F)cnc1CC(=O)O
InChIKey: WWIRQHQPEMOCPI-UHFFFAOYSA-N
Target: Cytosolic carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5U5Z8
Assay: Inhibition of AGBL2 (unknown origin) pre-incubated for 30 to 60 mins before substrate addition using tubulin as substrate by FRET assay
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 169.16, ALogP 1.16, HBA 2, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): O=S(=O)(CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12)Nc1cccnc1
InChIKey: KPBJDNPRRPXSOG-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as reduction in [8-14C]uric acid uptake
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 569.3, ALogP 4.89, HBA 7, HBD 1, PSA 89.77, QED 0.32
Compound (SMILES): COc1ccc(C(O)c2sc3nnc(C)c(C)c3c2N)cc1
InChIKey: UTSTZNOQLUFBQE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.4, ALogP 2.98, HBA 6, HBD 2, PSA 81.26, QED 0.78
Compound (SMILES): CS(=O)(=O)C(c1nnc(CC2SC(=O)NC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: FOURCEVMOOIJLT-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of C57BL/6 mouse plasma by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 500.58, ALogP 3.37, HBA 10, HBD 1, PSA 132.12, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncccc3Cl)CC2)cc1Cl
InChIKey: ZXXPLNUJIZVPBG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 380.27, ALogP 4.25, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): O=C(NCCCC[C@H]1CN=C(c2ccccc2O)N1)c1ccccc1O
InChIKey: FNFHAEDWTCHHQN-AWEZNQCLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase using arachidonic acid as substrate preincubated for 10 mins followed by susbtrate addition and measured after 10 mins by reverse phase HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 2.42, HBA 5, HBD 4, PSA 93.95, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)ncn2)c1
InChIKey: FRBCJLSRRBATNS-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 334.34, ALogP 1.14, HBA 7, HBD 1, PSA 114.93, QED 0.84
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: BBKUXAVSLNIJJY-KWXIBIRDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 642.71, ALogP 3.04, HBA 8, HBD 6, PSA 211.67, QED 0.04