lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: UGSQOLBBEBNGCO-SFTDATJTSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia coli SG1146a using Suc-LY-AMC as substrate preincubated for 10 mins followed by substrate addition and measured over 1 hr by fluorescence assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 460.96, ALogP 3.57, HBA 5, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): Cc1cc(-n2nccn2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: VOTAKFAKQLJZRE-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 375.39, ALogP 1.34, HBA 6, HBD 2, PSA 105.98, QED 0.65
Compound (SMILES): O=c1cc(OCCCCN2CCN(c3ccccc3F)CC2)c2ccccc2o1
InChIKey: DIGREKCVNIUUGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's method
Measurement: IC50 = 29730 nM (pChEMBL 4.53000020980835)
Descriptors: MW 396.46, ALogP 3.91, HBA 5, HBD 0, PSA 45.92, QED 0.45
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1
InChIKey: XEBAVJCPTDOUIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 623.65, ALogP 1.68, HBA 12, HBD 2, PSA 172.24, QED 0.28
Compound (SMILES): Cc1cc(OCC2COC2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: JUSUPQWERDSYGQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 319.39, ALogP 2.43, HBA 6, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1
InChIKey: SKLPDMSCNLRGGO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332 residues) expressed in Escherichia coli using sodium pyruvate as substrate incubated for 10 mins
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.47, ALogP 0.91, HBA 7, HBD 0, PSA 93.33, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: LPYUCNURNMQDDH-QQXSRGMZSA-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 = 14063 nM (pChEMBL 4.849999904632568)
Descriptors: MW 2460.94
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)CC1
InChIKey: QBECCWNXJQTRHP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 646.69, ALogP 3.18, HBA 10, HBD 2, PSA 149.12, QED 0.28
Compound (SMILES): Cl.NCCS(=O)(=O)c1cnc(CN)s1
InChIKey: ZVRVORAWNGMZBQ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 221.31, ALogP -0.67, HBA 6, HBD 2, PSA 99.07, QED 0.7
Compound (SMILES): C=CC(=O)NCCNc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: FVQUOEZXDHJLST-UHFFFAOYSA-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 492.53, ALogP 4.16, HBA 6, HBD 4, PSA 122.03, QED 0.26
Compound (SMILES): Oc1c(C(c2ccccn2)N2CCC(Cc3ccccc3)CC2)ccc2cccnc12
InChIKey: ULORUORGDZBJQX-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 409.53, ALogP 5.38, HBA 4, HBD 1, PSA 49.25, QED 0.48
Compound (SMILES): COC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccccc1
InChIKey: PTSALSVLOQYJNO-LXKVQUBZSA-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 = 18550 nM (pChEMBL 4.730000019073486)
Descriptors: MW 316.43, ALogP 2.63, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): COCCCN1CCN(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)S1(=O)=O
InChIKey: LGDLZFHDTWJTIP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 536.38, ALogP 1.53, HBA 9, HBD 3, PSA 145.42, QED 0.14
Compound (SMILES): Cc1ccc(S[C@H]2O[C@H](CO)[C@@H](O)[C@H](OCCCCN)[C@@H]2NC(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: NCTAAWICZPBLJA-PCLULWIESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 513.66, ALogP 2.5, HBA 7, HBD 5, PSA 129.83, QED 0.25
Compound (SMILES): COC[C@@H]1NC(=O)c2cc(Cl)ccc2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: MPFLCCVJWCMEES-PXSDZQOHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 630.14, ALogP 2.62, HBA 8, HBD 3, PSA 144.59, QED 0.38
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)CNC(=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](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC1=O
InChIKey: KROQQELUNZYYGQ-CHYDKIRCSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 2741.32
Compound (SMILES): NCc1cc(O[C@H]2CCCN(C(=O)c3cc(=O)c4ccccc4o3)C2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIKey: NBGMILYGLLIJQG-UQKRIMTDSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 447.41, ALogP 3.35, HBA 6, HBD 1, PSA 98.66, QED 0.66
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2n[nH]c3ccccc23)C1
InChIKey: NPDSZJZAJHCGKC-SECBINFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity 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 would 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 0.001 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 Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 255.28, ALogP 0.85, HBA 4, HBD 2, PSA 84.81, QED 0.78
Compound (SMILES): O=C(O)C1CCC(Nc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: CQQUXPFJYYQFGC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 447.93, ALogP 5.4, HBA 5, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): CCCN1CCN(Cc2ccnc(Nc3nc4ccc(-c5nc(C)no5)cc4[nH]3)c2)CC1
InChIKey: BWYVUFVBJMUEOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 432.53, ALogP 3.59, HBA 8, HBD 2, PSA 99, QED 0.46
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIKey: OGSDDOOXFVDNOF-WLHGVMLRSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged human RET cytoplasmic domain (658 to 1114 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 457.55, ALogP 2.36, HBA 8, HBD 3, PSA 108.64, QED 0.58
Compound (SMILES): CN(CCOc1ccccc1)c1nc(-c2ccco2)nc2ccccc12
InChIKey: PVPHPHLCHCQZBF-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 21730 nM (pChEMBL 4.659999847412109)
Descriptors: MW 345.4, ALogP 4.41, HBA 5, HBD 0, PSA 51.39, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)s2)cc1F
InChIKey: QMQJKPHDDGCXLP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.95, ALogP 4.58, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): [2H]C([2H])([2H])n1c(C)c(NC(=O)c2nnn(-c3ccc(C4CC4)cc3Cl)c2C)c(=O)n1C1CCCCC1
InChIKey: DJCHYTWZRDUVHQ-HPRDVNIFSA-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 468.99, ALogP 4.67, HBA 7, HBD 1, PSA 86.74, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1
InChIKey: CCFVTAZKKLSCJU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 70400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 410.45, ALogP 3.37, HBA 4, HBD 3, PSA 112.57, QED 0.55
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CNc2cc(F)ccc23)nc2c1CCCC2
InChIKey: KMMKOGNMTHXBIM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 354.43, ALogP 2.75, HBA 4, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): Cc1c(C(=O)NCc2ccco2)oc2c1-c1[nH]ncc1CC2
InChIKey: URTBZJJOSAGIRQ-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 297.31, ALogP 2.6, HBA 4, HBD 2, PSA 84.06, QED 0.78
Compound (SMILES): CCc1ccccc1[C@H]1[C@@H](OCc2cc(C(F)(F)F)cnc2OC)[C@H](C(C)(C)C)[C@@H](C(=O)O)N1C(=O)[C@@H]1CCCCO1
InChIKey: DUVXRQYDDOQKLC-UUNMLIRYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at forskolin-stimulated CFTR F508del mutant in human NHBE cells after 18 to 24 hrs in presence of GLPG1873 by voltage-clamp based assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 592.65, ALogP 5.82, HBA 6, HBD 1, PSA 98.19, QED 0.41
Compound (SMILES): C=CC(=O)N1C[C@@H]2C(=O)N(C)c3cnc4c(F)c(-c5c(O)cccc5F)c(Cl)cc4c3N2C[C@H]1C
InChIKey: XDVMVEOFPVCHEL-SJKOYZFVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by preventing recognition between KRAS G12C mutant and Ras binding domain of N-terminal Avi/GST-tagged Raf-1 (51 to 149 residues) preincubated for 4 hrs followed by SOS1 and GTPgammaS addition by FRET assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 498.92, ALogP 4.11, HBA 5, HBD 1, PSA 76.98, QED 0.54
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OCCO2
InChIKey: PGUMIWPRZOOMRB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.4, ALogP 0.56, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): CCOC(=O)N1CCCC(N2CCC(c3ncccc3OC)CC2)CC1
InChIKey: GWGLXRCCVIVRSY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 361.49, ALogP 3.28, HBA 5, HBD 0, PSA 54.9, QED 0.82
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)cc2)CC1
InChIKey: UZLCVLPQQJHMIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 56900 nM (pChEMBL 4.25)
Descriptors: MW 390.47, ALogP 1.93, HBA 5, HBD 2, PSA 104.97, QED 0.83
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)N1CCOCC1)C2.O=C(O)C(F)(F)F
InChIKey: KFBMIEURCSMCTO-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 516.59, ALogP 3.43, HBA 7, HBD 1, PSA 83.06, QED 0.65
Compound (SMILES): COc1cc(-c2nc(NCc3cccc(/C=C/C(=O)NO)c3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIKey: IVSCKYBGQGPVDS-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 524.58, ALogP 5.54, HBA 7, HBD 4, PSA 117.73, QED 0.11
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)P(C)(C)=O)C5)ncc3F)cc2n1C(C)C
InChIKey: YFRIHUMUDOXHTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 568.61, ALogP 5.63, HBA 8, HBD 1, PSA 92.07, QED 0.27
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: OXEIPDDKQCRCQJ-IZZDOVSWSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 11130 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.47, ALogP 4.15, HBA 5, HBD 2, PSA 83.47, QED 0.49
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(I)cc1O
InChIKey: AMGKKCAPKKIWRJ-UHFFFAOYSA-N
Target: D-alanine--D-alanine ligase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q47758
Assay: Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed in Escherichia coli LMG194 preincubated for 30 mins followed by substrate addition and measured after 20 mins by Biomol Green reagent assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 482.13, ALogP 3.94, HBA 3, HBD 4, PSA 73.39, QED 0.3
Compound (SMILES): Cc1ccccc1CN1CCC(CN)CC1
InChIKey: GWPCEKVJSLDCLT-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 218.34, ALogP 2.17, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccn2)cc(-c2nnc(-c3ccc(C(=O)N[C@@H](Cn4ccnc4)c4ccc(-c5ccc(F)cc5)cc4Cl)cc3)o2)c1
InChIKey: WUNQUSCODBDDBU-DHUJRADRSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 719.2, ALogP 7.7, HBA 9, HBD 1, PSA 132.87, QED 0.15
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4cccc(F)c4)C(=O)[C@H]3[C@@H]3CCCN32)cc1
InChIKey: ZKYXGGOBGFQKGN-NAACWRBGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.46, ALogP 2.43, HBA 4, HBD 2, PSA 90.49, QED 0.46
Compound (SMILES): O=C(NCCCN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1)OCc1ccccc1
InChIKey: GATRFXBGEXFVMC-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 615.74, ALogP 4.89, HBA 8, HBD 3, PSA 125.13, QED 0.14
Compound (SMILES): Cc1cc(Cl)n2cc(-c3ccc(Cl)cc3)nc2n1
InChIKey: CMKOSFPGONQDRC-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.14, ALogP 4.01, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2ccnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIKey: CAWFKHMTDSKZFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.47, ALogP 6.04, HBA 5, HBD 2, PSA 86.47, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC(C)C4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: VKKBQXCHEXHWOL-GLTUQPQBSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 522.6, ALogP 2.22, HBA 7, HBD 0, PSA 108.82, QED 0.42
Compound (SMILES): CC(C)Oc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: YTSOHAFQBZXVSL-HTVVRFAVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.41, ALogP -1.96, HBA 12, HBD 4, PSA 197.93, QED 0.42
Compound (SMILES): Cc1noc(C)c1Cn1cc(NS(=O)(=O)c2ccccc2)cn1
InChIKey: CDHRNFUWMMTYRZ-UHFFFAOYSA-N
Target: Taste receptor type 2 member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW2
Assay: Antagonist activity at recombinant human TAS2R8 stably expressed in cells co-expressing Galpha16gust44 assessed as inhibition of andrographolide-induced intracellular calcium level measured for 100 secs by fluo-4 dye based FLIPR assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.39, ALogP 2.34, HBA 6, HBD 1, PSA 90.02, QED 0.77
Compound (SMILES): CCc1cccc(N2CCN(CCCCNC(=O)c3nc(C)c[nH]3)CC2)c1Cl
InChIKey: JSFQLFQOTKBFHL-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 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 403.96, ALogP 3.27, HBA 4, HBD 2, PSA 64.26, QED 0.66
Compound (SMILES): Cc1cc2c(NS(=O)(=O)c3ccccc3)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: JZWIISOJHHRZTI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 525.63, ALogP 5.21, HBA 7, HBD 2, PSA 98.14, QED 0.3
Compound (SMILES): CCCCCCN1C(=O)C2C3c4ccccc4C(C)(c4ccccc43)C2C1=O
InChIKey: IDONKHMTHFSOMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 4.63, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): N[C@H](Cc1ccccc1)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIKey: YNYVUJLGINQWRB-UXLLHSPISA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 349.24
Compound (SMILES): CCc1cc(-c2ccc[n+]([O-])c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIKey: LTFALEMJVZFGMT-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.48, ALogP 2.3, HBA 6, HBD 1, PSA 99.99, QED 0.54
Compound (SMILES): C=CC(=O)Nc1nc(-c2sc(NC(C)=O)nc2C)cs1
InChIKey: JWENNUJIMLMAJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 0 mins in presence of [gamma-33P ATP] by scintillation counting method
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 308.39, ALogP 2.66, HBA 6, HBD 2, PSA 83.98, QED 0.85
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)nc2ccccc21
InChIKey: OYZHHQDKJMERIF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 6688.6 nM (pChEMBL 5.170000076293945)
Descriptors: MW 418.93, ALogP 6.14, HBA 3, HBD 2, PSA 58.95, QED 0.39
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: SBHPOEPVNXNLEM-BJFFONJBSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 1706.8
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: VAUVASJMRZLJGQ-VEELZWTKSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 541.44, ALogP 4.88, HBA 5, HBD 4, PSA 119.22, QED 0.32
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)nn(COP(=O)(O)O)c1=O
InChIKey: XYQQHTVOMTZKSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(A)/oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 535.76, ALogP 2.19, HBA 10, HBD 2, PSA 161.6, QED 0.43
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cn3)[C@@](O)(CN)C2)c(Cl)c1
InChIKey: WLVZWRUVPREQAW-DOTOQJQBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Qpatch assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 491.38, ALogP 0.8, HBA 8, HBD 2, PSA 154.45, QED 0.62
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1cccc(O)c1F
InChIKey: XBXQTLCZHDQCKE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 453.52, ALogP 5.29, HBA 5, HBD 2, PSA 83.47, QED 0.39
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5F)CC4)cc3)[nH]c2c1=O
InChIKey: BUXPVTIWTMAXGV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 547.01, ALogP 2.79, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCC(=O)N1CCC[C@H](n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: KWTQNPKOKNNKGT-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 614.19, ALogP 5.8, HBA 8, HBD 1, PSA 86.6, QED 0.29
Compound (SMILES): CN(Cc1cc(C(F)(F)F)ccc1F)C(=O)C=C1CCN(C#N)C1
InChIKey: ILPYANWQPUKTNN-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.31, ALogP 2.92, HBA 3, HBD 0, PSA 47.34, QED 0.48
Compound (SMILES): Cc1cc(C)n(NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)n1
InChIKey: SQIXPRUJAUUIMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.93, ALogP 1.54, HBA 6, HBD 2, PSA 127.39, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: XVEVIZATNQFGNM-MBYPEZBOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2567.97
Compound (SMILES): C=C(Cc1cccc(C(=O)O)c1)C(=O)O
InChIKey: NLSVSLUHQZQQID-UHFFFAOYSA-N
Target: Aminodeoxyfutalosine synthase (SINGLE PROTEIN), Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
UniProt: Q5SK48
Assay: Inhibition of N-terminal His6-tagged Thermus thermophilus HB8 MqnE expressed in Escherichia coli BL21 (DE3) co-expressing [4Fe-4S]2+ cluster using 3-(1-carboxyvinyloxy)benzoic acid as substrate preincubated for 15 mins in presence of SAM and substrate followed by Ti(3+)citrate addition and measured by discontinuous HPLC analysis
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 206.2, ALogP 1.57, HBA 2, HBD 2, PSA 74.6, QED 0.73
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccc(C#N)cc3)cc2)cc1)C(=O)O
InChIKey: VOSOHADSHGYQNQ-BYYHNAKLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 429.48, ALogP 5.84, HBA 6, HBD 1, PSA 104.27, QED 0.43
Compound (SMILES): CNc1ncc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c(N)n1
InChIKey: CYUUDYXCDKUQSM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 452.82, ALogP 5.21, HBA 6, HBD 4, PSA 114.19, QED 0.42
Compound (SMILES): CC[C@@H](C)Nc1cc(-c2ccncc2)nc2cnccc12
InChIKey: FRSYLNRCCCXNRZ-GFCCVEGCSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 278.36, ALogP 3.9, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CC(C)(CNC(=O)OC(C)(C)C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: JNUYQNANNJOEKG-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.48, ALogP 3.8, HBA 7, HBD 2, PSA 101.92, QED 0.68
Compound (SMILES): CNC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: JFTINNSTAHFNHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 506.64, ALogP 2.92, HBA 8, HBD 2, PSA 102.51, QED 0.43
Compound (SMILES): Cc1ccc(CN2CCC(Cc3ccc(C(=O)N[C@H](C)c4ccc(Br)cc4)cc3)CC2)c(C)c1
InChIKey: QZFFLEUBNCIPAZ-HSZRJFAPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 519.53, ALogP 7.01, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: DOPQVYNFNYFQBW-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.56, ALogP 3.79, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccc(S(N)(=O)=O)cc1
InChIKey: MOWOSCLHTAMNBU-WBVHZDCISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 501.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.86, ALogP 2.25, HBA 5, HBD 1, PSA 106.77, QED 0.78
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@@H](c1ccnc3ccccc13)NC2(C)C
InChIKey: HQDLJJQZMYAAPU-LSBZLQRGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human AChR alpha3beta4 transfected in human HEK293 cells assessed as decrease in epibatidine-induced calcium influx incubated for 1 hr by fluo-4 dye based assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1ccc(CCN2CC[C@H](CNC(=O)c3cc(C(C)C)no3)C2)cc1C(F)(F)F
InChIKey: MSAAXPJRLXKNHP-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 423.48, ALogP 4.42, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: IVYQPSHHYIAUFO-VXKWHMMOSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at recombinant human TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium level after 30 mins by Fura-2 AM/Pluronic F-127 probe based fluorescence assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 655.63, ALogP 3.36, HBA 7, HBD 3, PSA 136.12, QED 0.31
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(C(N)=O)CC3)cc2O1
InChIKey: SHRMUFSVGJZOAY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 434.5, ALogP 2.4, HBA 7, HBD 2, PSA 114.85, QED 0.65
Compound (SMILES): COc1cc(/C(O)=C(\C#N)C(=O)N2CCCCC2)cc([N+](=O)[O-])c1OC
InChIKey: IKEBHRCRHBYUSM-QINSGFPZSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 361.35, ALogP 2.42, HBA 7, HBD 1, PSA 125.93, QED 0.28
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(OCC34CC5CC(CC(C5)C3)C4)c3ccccc23)ccc1F
InChIKey: XAIGCAXALCPLFM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 14780 nM (pChEMBL 4.829999923706055)
Descriptors: MW 509.6, ALogP 6.07, HBA 4, HBD 2, PSA 92.7, QED 0.4
Compound (SMILES): O=C(O)[C@H]1CCCN(CC(O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: KEQLVIFRZVZQOA-OYKVQYDMSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount method
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 528.49, ALogP 4.91, HBA 8, HBD 2, PSA 125.72, QED 0.34
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(C#Cc4ccccc4)c3c2)cc1OC
InChIKey: DBXHHSGCARTJSI-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 354.41, ALogP 4.65, HBA 3, HBD 1, PSA 47.14, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)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](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: NLZIFXKEBBVAKP-PEQLTBTHSA-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 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1604.84
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)c(C(N)=O)c2N)c1
InChIKey: XSQCPXIOILQSEW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.35, ALogP 2.16, HBA 4, HBD 2, PSA 86.93, QED 0.88
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccccc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccccc1
InChIKey: UHSXCNMRSYXNKU-MYIKROSKSA-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 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 933.17, ALogP 11.27, HBA 8, HBD 2, PSA 124.6, QED 0.12
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CC#N)c4ncnc(N)c34)cc2F)no1
InChIKey: ZYSXZFPBOOXIGO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 448.46, ALogP 4.27, HBA 8, HBD 3, PSA 147.68, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1ccc(CCc2nc3ccccc3[nH]2)cc1
InChIKey: IAYVYAYQWFWVDF-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 5460.3 nM (pChEMBL 5.260000228881836)
Descriptors: MW 420.9, ALogP 5.65, HBA 3, HBD 3, PSA 79.04, QED 0.38
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3cc(Cl)c(F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: LYGOCJOSRHVHRY-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.66
Compound (SMILES): Cc1[nH]cnc1-c1nc2ccccn2c1NCCN1CCOCC1
InChIKey: IQYCFBDHBTWZFI-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 = 3576 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.4, ALogP 1.78, HBA 6, HBD 2, PSA 70.48, QED 0.75
Compound (SMILES): Cc1c(C(=O)NCc2cccc(N)c2)cnn1-c1ccc(Cl)cc1
InChIKey: AFVHEWJXGHIYJR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 340.81, ALogP 3.35, HBA 4, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4ccccc4O)s3)cc2)o1
InChIKey: WTDANXWKZVHJFE-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase pre-incubated for 30 mins before p-nitrophenyl-beta-D-glucuronide substrate addition by spectrophotometry
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 444.47, ALogP 5.01, HBA 9, HBD 2, PSA 114.39, QED 0.39