lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccc4F)c3)sc2n1
InChIKey: DKLNNSPFWGLXEC-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 6.699999809265137)
Descriptors: MW 489.62, ALogP 4.38, HBA 6, HBD 3, PSA 83.28, QED 0.37
Compound (SMILES): N[C@H](CO)c1cccc(-c2cc(Br)cc(COc3ccccc3CC(=O)O)c2)c1
InChIKey: MEVZUMLIAVDRMT-OAQYLSRUSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-yl)methyl)amino)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium binding to biotin-labeled recombinant human FD expressed in Escherichia coli measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.34, ALogP 4.31, HBA 4, HBD 3, PSA 92.78, QED 0.47
Compound (SMILES): CC(COc1ccccc1)N(C)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: NROINOAHJYRENU-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 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 370.46, ALogP 4.6, HBA 5, HBD 0, PSA 51.14, QED 0.5
Compound (SMILES): CC(C)NC(=O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)ccnc2c1
InChIKey: VNWNTQOMEIJFQD-AEFFLSMTSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 529.57, ALogP 3.49, HBA 7, HBD 1, PSA 96.25, QED 0.56
Compound (SMILES): COP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: LIEIKZRNGVBKGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 494.9 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.3, ALogP 1.88, HBA 5, HBD 1, PSA 95.69, QED 0.85
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(C(C)C)c2)c1
InChIKey: IIGGRBXQJFVTPK-XMMPIXPASA-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 453.58, ALogP 4.32, HBA 4, HBD 3, PSA 98.74, QED 0.14
Compound (SMILES): C[C@@H](N)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4c(O)cccc4c23)cc1
InChIKey: TXQYJUPBFIMEFE-SNVBAGLBSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 642.9 nM (pChEMBL 6.190000057220459)
Descriptors: MW 380.83, ALogP 4.43, HBA 4, HBD 4, PSA 99.34, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4cc(F)cc(F)c4)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: HOXPBZAZYWNBBS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 517.65, ALogP 7.22, HBA 4, HBD 1, PSA 45.23, QED 0.29
Compound (SMILES): Cc1cc(O[C@H]2CO[C@@H](C)C2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: VALFGZYIVIEKLS-SMDDNHRTSA-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 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.35, ALogP 2.73, HBA 5, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XINLYGKIAVHRMF-HGJFXNBKSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 3848.33
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: HQCIZAKVDKXZMD-SWMMMPOKSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1884.21
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PTVLPBXSTDPINX-ZEQQQVMLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human type 2 5alpha reductase expressed in HEK293 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 373.56, ALogP 5.94, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)cc3n2)cc1Cl
InChIKey: OFOGWMDWOSKKAX-FQEVSTJZSA-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 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 489.96, ALogP 4.66, HBA 6, HBD 3, PSA 106.67, QED 0.31
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccc(C(=O)N5CCCC5)cc4)c3)sc2n1
InChIKey: UJXSNVDGYQWSCY-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 6.699999809265137)
Descriptors: MW 568.75, ALogP 4.47, HBA 7, HBD 3, PSA 103.59, QED 0.3
Compound (SMILES): COc1cccc(CN(C)C(=O)Cn2c3ccccc3c3cc(-c4cccc(Cl)c4)ccc32)c1
InChIKey: UOVOFLCXPYUNBF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 200.7 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.98, ALogP 6.78, HBA 3, HBD 0, PSA 34.47, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)Oc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIKey: AILPSZMLJQQYAU-VJGNERBWSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic and PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 6.59 nM (pChEMBL 8.180000305175781)
Descriptors: MW 716.53, ALogP 5.73, HBA 5, HBD 3, PSA 113.6, QED 0.14
Compound (SMILES): C=C(c1cnn(C(C)C)c1NC(=O)c1cnn(-c2nn3cccc3c(=O)[nH]2)c1C)C(F)(F)F
InChIKey: NJXMSQDJAYZXPM-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.42, ALogP 3.12, HBA 8, HBD 2, PSA 114.9, QED 0.47
Compound (SMILES): Nc1ccc(-c2ccc(CNS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)cc2)cn1
InChIKey: RAOAAGXEYCNGRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 412.9, ALogP 3.94, HBA 4, HBD 3, PSA 100.87, QED 0.46
Compound (SMILES): CCCCc1nc(C)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: FZURHBSSIFZNCU-XMMPIXPASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 521.73, ALogP 6.16, HBA 5, HBD 3, PSA 84.22, QED 0.24
Compound (SMILES): COC(=O)c1cnn(-c2nc(C)cc(=O)[nH]2)c1C
InChIKey: DRAOFCXMNCWSSE-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 248.24, ALogP 0.36, HBA 6, HBD 1, PSA 89.87, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XAJWNQQOWPXVLA-FRQVSACESA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.773 nM (pChEMBL 9.109999656677246)
Descriptors: MW 3462.91
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2cccc(F)c2F)CC1
InChIKey: TWUYIMACDIFJPK-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 463.49, ALogP 3.81, HBA 6, HBD 1, PSA 81.49, QED 0.6
Compound (SMILES): CCn1cc(-c2n[nH]c3cc(-c4cc(C(=O)Nc5cccc(C(F)(F)F)c5)ccc4C)ccc23)cn1
InChIKey: FQZREJPMQAXXHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 489.5, ALogP 6.69, HBA 4, HBD 2, PSA 75.6, QED 0.29
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(Cc5ccc(C#N)nc5)CC4)cc3n2)cc1Cl
InChIKey: PFDWXXAMJMZONI-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 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 488.98, ALogP 4.26, HBA 8, HBD 0, PSA 78.92, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4c(Cl)cccc4Cl)c(F)c3)c2cc1OC
InChIKey: HYLPAUGDDLRNBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 523.37, ALogP 6.29, HBA 6, HBD 1, PSA 86.75, QED 0.31
Compound (SMILES): O=C(C1CC1)N1[C@@H]2CC[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2
InChIKey: ACZJULCKNQAJHZ-HUUCEWRRSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 signaling pathway in human lymphocytes of whole blood assessed as reduction in IFN-alpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFN-alpha addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 401.45, ALogP 1.14, HBA 8, HBD 2, PSA 99.41, QED 0.75
Compound (SMILES): OCc1ccc(-c2cn3c(-c4ccc(Oc5ccccc5)cc4)cnc3cn2)cc1
InChIKey: KBIBUSXUDXVDSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 4722 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.45, ALogP 5.35, HBA 5, HBD 1, PSA 59.65, QED 0.44
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(F)c3)ccc12
InChIKey: KWGHOPKGQKLTEJ-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 356.35, ALogP 3.76, HBA 4, HBD 1, PSA 76.74, QED 0.7
Compound (SMILES): CC(=O)c1ccc(NC(=S)NNC(=O)c2ccccc2O)cc1
InChIKey: FSTNHYLFSWGVPT-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 329.38, ALogP 2.23, HBA 4, HBD 4, PSA 90.46, QED 0.39
Compound (SMILES): NNC(=O)c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FTVGYRWDFYHZKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 522.7 nM (pChEMBL 6.28000020980835)
Descriptors: MW 297.3, ALogP -1.9, HBA 8, HBD 4, PSA 172.01, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SPCVTGYFGYFNAM-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 535.51, ALogP 1.68, HBA 8, HBD 1, PSA 125.67, QED 0.42
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)Nc3ccc(F)cc3F)c2C)n1
InChIKey: HPVSLHHZGMNBSE-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 TR-FRET assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 345.31, ALogP 2.1, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CCc1cc(=O)[nH]c(-n2ncc(C(=O)NC3CCCC3)c2C)n1
InChIKey: MOEWPZBKGCFCHP-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 TR-FRET assay
Measurement: Kd = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 315.38, ALogP 1.5, HBA 5, HBD 2, PSA 92.67, QED 0.89
Compound (SMILES): CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc2c(ccn2C)c1
InChIKey: OFBXPBNKCDEJSV-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 494.98, ALogP 6.04, HBA 4, HBD 1, PSA 70.46, QED 0.33
Compound (SMILES): Cn1nccc1-c1nc(NC2(C(F)(F)F)CC2)c2ccncc2n1
InChIKey: YWDJQEQIHYKMIP-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 334.31, ALogP 2.93, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CC(C)CNC(=O)n1c(=O)oc2c(C3CCN(C)CC3)cccc21
InChIKey: QEFCZDQHMBJEBV-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 331.42, ALogP 2.62, HBA 5, HBD 1, PSA 67.48, QED 0.94
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccc(F)cc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl.Cl
InChIKey: DTJDJKJLXDHRKR-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.52, ALogP 2.64, HBA 7, HBD 1, PSA 107.19, QED 0.67
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LPDLSNIRFXYFAE-MMOHFDRGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 8 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.99, ALogP 4.58, HBA 6, HBD 3, PSA 121.88, QED 0.23
Compound (SMILES): CCNC1CN(c2ccnc(N)n2)C1.O=C(O)/C=C/C(=O)O
InChIKey: ADCNVAUHUWLUHA-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 193.25, ALogP -0.14, HBA 5, HBD 2, PSA 67.07, QED 0.7
Compound (SMILES): NC(=S)c1cccc(-c2ccc(O)cc2F)c1
InChIKey: XEDBPDRHBVCIIE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.83, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): O=C(Nc1nc2cc(-c3ccccc3)ccn2n1)c1cccnc1
InChIKey: CYXFKCDUTWUNRY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.34, ALogP 3.04, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): COc1ncc(N2CCc3ncnc(Nc4cccc(C(=O)N5CCOCC5)c4)c3C2)cc1C
InChIKey: BSZVBDVYAHMVIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 460.54, ALogP 2.97, HBA 8, HBD 1, PSA 92.71, QED 0.62
Compound (SMILES): Cc1cc2c(C(=O)NCCC#N)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: CMXRAAJYBUFGGU-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-transparent microplate assay
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.57, ALogP 4.86, HBA 6, HBD 2, PSA 95.63, QED 0.38
Compound (SMILES): CC1CCCCC1NC(=O)C1CCN(c2nnc(-c3ccnn3C)s2)CC1
InChIKey: BUIWQUHFOKEJCN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.54, ALogP 2.85, HBA 7, HBD 1, PSA 75.94, QED 0.87
Compound (SMILES): C=CC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: VQWUZYUJTVJZQO-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.32, ALogP 2.65, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): N#Cc1ccc2ncn(C[C@H]3CCC[C@]4(C3)CN(c3ccccc3Cl)C(=O)O4)c2c1
InChIKey: NLVMMLBZTBEFCB-SBUREZEXSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 420.9, ALogP 5.15, HBA 5, HBD 0, PSA 71.15, QED 0.59
Compound (SMILES): Cn1cc(-n2ccc3c(Oc4cc(CN)ncn4)cccc32)cn1
InChIKey: RZZZJBFXFJKFLU-UHFFFAOYSA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 320.36, ALogP 2.4, HBA 7, HBD 1, PSA 83.78, QED 0.62
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCCCN)C(=O)O.Cl
InChIKey: BKGLCXGRZULZOA-WXDVXZIVSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 410.64, ALogP 5.72, HBA 3, HBD 3, PSA 92.42, QED 0.17
Compound (SMILES): CC(C)Oc1ccc2cccnc2c1-c1cccc2ccccc12
InChIKey: NFNIIXPDLPTFJK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using biotin-labeled double-stranded HIV1 LTR U5 donor DNA substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.4, ALogP 5.84, HBA 2, HBD 0, PSA 22.12, QED 0.47
Compound (SMILES): CCc1cc(N2CC(NC)C2)nc(N)n1
InChIKey: JEPXRRCJOTWKKQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 207.28, ALogP 0.03, HBA 5, HBD 2, PSA 67.07, QED 0.73
Compound (SMILES): COc1ccc(NC2CCc3nnc(C)n3-c3ccc(-c4ccc(N)nc4)cc32)cc1
InChIKey: JEVNVUIIIAJZTE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 412.5, ALogP 4.33, HBA 7, HBD 2, PSA 90.88, QED 0.52
Compound (SMILES): Cc1ccc(-n2c(-c3cccnc3N)nc3cccnc32)cc1
InChIKey: ATCBNRSBCPIMBZ-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 301.35, ALogP 3.37, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N6CCN(C(C)=O)CC6)n5)CC4)cc3n2)cc1Cl
InChIKey: ISNPSWCLPVSXRF-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 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 577.09, ALogP 3.46, HBA 10, HBD 0, PSA 91.57, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)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](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: KKUMPZWDSGMMHT-RWXQXSDJSA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1801.01
Compound (SMILES): CCC(=O)C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: GGXQIIXAAXNNOL-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 383.45, ALogP 1.58, HBA 6, HBD 1, PSA 100.95, QED 0.86
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: TVJHYPSBXCGNGX-IGLWBYBESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 404.89, ALogP 2.68, HBA 5, HBD 3, PSA 79.15, QED 0.73
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C2CCC[C@@H]2C(=O)NO)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: OIQMFKLUPFKRJF-BHWOMJMDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measured over 30 mins by fluorometric assay
Measurement: IC50 = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 433.44, ALogP 2.29, HBA 7, HBD 3, PSA 155.71, QED 0.36
Compound (SMILES): CCCCc1nc(C(C)C)c(CC(=O)OCC(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: OJPSGQSJKTYSKH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 584.6, ALogP 5.42, HBA 8, HBD 1, PSA 120.08, QED 0.23
Compound (SMILES): CC1=NN(c2ccc(S(C)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: SCPMIYJMLBIKEU-MOSHPQCFSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 479.51, ALogP 4.68, HBA 7, HBD 0, PSA 123.09, QED 0.3
Compound (SMILES): CCn1c(C(O)(c2ccc(C)cc2)c2ncccc2C)nc2ccc(CCCO)cc21
InChIKey: IJESSUBSFUBJCD-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.54, ALogP 4.28, HBA 5, HBD 2, PSA 71.17, QED 0.47
Compound (SMILES): CN(CCOc1cc(COc2ccccc2)on1)C1CCC1.Cl
InChIKey: FNATUHWDUHGMQX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 302.37, ALogP 3.12, HBA 5, HBD 0, PSA 47.73, QED 0.75
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCN2CCN(C)CC2)c2cn[nH]c2c1
InChIKey: NZYORBJRMHZJSJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.56, ALogP 2.63, HBA 6, HBD 3, PSA 101.56, QED 0.5
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1
InChIKey: MTCPLBYBZFINPU-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 712.16, ALogP 4.26, HBA 6, HBD 7, PSA 206.79, QED 0.08
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(=O)n3nc(C(F)(F)F)c(-c4ccc(Cl)cc4)c3[nH]2)c1
InChIKey: LOXOSBDEQGCRMH-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 446.82, ALogP 4.99, HBA 4, HBD 2, PSA 79.26, QED 0.47
Compound (SMILES): N#CN1CCC[C@](F)(C(=O)Nc2ccc(-c3cccc4[nH]ncc34)cn2)C1
InChIKey: RVKTZBJWSPPHBX-LJQANCHMSA-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 364.38, ALogP 2.85, HBA 5, HBD 2, PSA 97.7, QED 0.7
Compound (SMILES): CC1(C)N=C(C2CCCCC2)c2ccc(C#N)cc2N(c2ccc(NCCNC3CCCCC3)cc2)C1=O
InChIKey: LNKXWJWWNFIKNF-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 511.71, ALogP 6.72, HBA 5, HBD 2, PSA 80.52, QED 0.4
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(C)=O)C4)nc3n2)cc1Br
InChIKey: QHCOJGDAZAZNJQ-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 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 460.33, ALogP 2.89, HBA 7, HBD 1, PSA 80.99, QED 0.63
Compound (SMILES): COc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: WXULMAKNJYCZJM-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 6.699999809265137)
Descriptors: MW 411.53, ALogP 2.27, HBA 7, HBD 3, PSA 92.51, QED 0.58
Compound (SMILES): COc1cc(-c2cnc3cnc(-c4ccccc4N(C)C)cn23)ccc1O
InChIKey: BJMLDNUCLGQZPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1754 nM (pChEMBL 5.760000228881836)
Descriptors: MW 360.42, ALogP 3.84, HBA 6, HBD 1, PSA 62.89, QED 0.6
Compound (SMILES): NC(=S)c1cc(-c2cccc3[nH]ccc23)ccc1N
InChIKey: ZPADKTHDCYZOTL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.36, ALogP 3.05, HBA 2, HBD 3, PSA 67.83, QED 0.49
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)sc2n1
InChIKey: QUTSMVSACBSFHS-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 6.699999809265137)
Descriptors: MW 429.98, ALogP 3.22, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): C#CCN1CCC(CCc2ccc(CCC)cc2)CC1
InChIKey: SHFOAPATJWQHEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 80305.3 nM (pChEMBL 4.090000152587891)
Descriptors: MW 269.43, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Ic1ncc[nH]1
InChIKey: MHHDMDLNVVCTAJ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 193.97, ALogP 1.01, HBA 1, HBD 1, PSA 28.68, QED 0.61
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Cl)c(-c2ccc3c(c2)OCC(C)(C)COc2cc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4Cl)ccc2-3)[nH]1)C(C)C
InChIKey: JIYLHAGPWMIRKY-ANFUHZJESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.322 nM (pChEMBL 9.489999771118164)
Descriptors: MW 907.9, ALogP 8.33, HBA 10, HBD 4, PSA 193.1, QED 0.12
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)c(NC(=O)c3ccc(-c4nc5cc(Cl)c(Cl)cc5[nH]4)cc3)c2)cc1
InChIKey: NZYLUHKWCVKNTO-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 532.38, ALogP 7.16, HBA 4, HBD 3, PSA 104.31, QED 0.22
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccc(Cl)cc2)CC1
InChIKey: XFKXSFNSTWSSQL-PMERELPUSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 577.12, ALogP 5.38, HBA 5, HBD 1, PSA 84.94, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1OC
InChIKey: WXELTYCTUAXNJP-FGMCQLMKSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 = 83600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 436.45, ALogP 2.45, HBA 7, HBD 1, PSA 94.17, QED 0.26
Compound (SMILES): CC(=O)O[C@H]1C/C=C(\C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C/1C
InChIKey: GYXQQENGZKKHNQ-IWACHJLPSA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Agonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 292.38, ALogP 3.17, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CCCC(=O)NCCc1ccc(F)c(OC)c1
InChIKey: GVPHWFHNEYQWSU-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 239.29, ALogP 2.29, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCc2sc(-c3ccc(F)cc3)nc2C)cc1)C(=O)O
InChIKey: XEWIPFRGNCBHPD-ZWGOZCLVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 371.43, ALogP 4.85, HBA 4, HBD 1, PSA 59.42, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)NOCc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: LZFRGGLRIPWNJS-IZZDOVSWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal GST-tagged recombinant human HDAC2 (1 to 488 residues) expressed in Baculovirus infected insect cells using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubation for 90 mins measured after 15 mins by microplate reader based fluorescence assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.37, ALogP 2.47, HBA 5, HBD 4, PSA 108.92, QED 0.35
Compound (SMILES): Oc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIKey: ZRCMYKLGYHVJGO-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 7389 nM (pChEMBL 5.130000114440918)
Descriptors: MW 270.34, ALogP 1.92, HBA 5, HBD 1, PSA 54.18, QED 0.91
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1
InChIKey: RGRXPGOVJISWBU-KKUQBAQOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 546.62, ALogP 3.49, HBA 7, HBD 3, PSA 130.09, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(OCC(O)C[Te]CC(O)COc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JUPGTZUCOQORPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 588.13
Compound (SMILES): CNC(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O
InChIKey: ZMZHJGCDYATWCC-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 470.13, ALogP 3.33, HBA 5, HBD 4, PSA 115.73, QED 0.51
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(C3CCCCC3)C(=O)C21
InChIKey: DMVFXOFRGGGXKJ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from I1IR in human brain frontal cortex in presence of adrenaline incubated for 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.46, ALogP 4.12, HBA 6, HBD 0, PSA 85.27, QED 0.48
Compound (SMILES): CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-OAHLLOKOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 179.81 nM (pChEMBL 6.75)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CC1(c2ccc(-n3cnnn3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O
InChIKey: FOKOYQIYPHJVER-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Patch clamp assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.36, ALogP 1.59, HBA 7, HBD 1, PSA 110.08, QED 0.5
Compound (SMILES): CC(O)Cn1cc(-c2cccc(C(N)=S)c2)c2ccccc21
InChIKey: YRGGZECCGOMOQB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.42, ALogP 3.32, HBA 3, HBD 2, PSA 51.18, QED 0.73
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1C
InChIKey: FZNMCUDAGVZVJK-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 377.45, ALogP 2.42, HBA 5, HBD 1, PSA 83.88, QED 0.74
Compound (SMILES): CC(C)c1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1
InChIKey: LMKFVUCRXHYPAT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 2531 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.49, ALogP 4.43, HBA 4, HBD 1, PSA 49.74, QED 0.58