lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(CC(C)C)c3n2)cc1
InChIKey: YBDMDASOVBUGSC-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate incubated for 30 mins in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 554.52, ALogP 6.89, HBA 7, HBD 1, PSA 72.28, QED 0.22
Compound (SMILES): COc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
InChIKey: LJLMBYIFXFRCNA-CRICUBBOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 566.06, ALogP 3.59, HBA 8, HBD 3, PSA 125.91, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)c(C)n1
InChIKey: MZFRLKHEVQGSLV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.47, ALogP 2.73, HBA 7, HBD 3, PSA 121.89, QED 0.42
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(-c3ccccc3OC(F)(F)F)c3ccccc23)ccc1F
InChIKey: XRIBQLKZODPSSD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 12530 nM (pChEMBL 4.900000095367432)
Descriptors: MW 505.45, ALogP 6.04, HBA 4, HBD 2, PSA 92.7, QED 0.31
Compound (SMILES): Cn1cc(-c2cc(C(=O)NCCCC3CCNCC3)cc(Cc3ccccc3)n2)nn1
InChIKey: YSFODZZERZPJFE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.55, ALogP 2.98, HBA 6, HBD 2, PSA 84.73, QED 0.55
Compound (SMILES): O=c1cc(-c2cccc(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: PLXCNBMXHJFAGS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 642.4 nM (pChEMBL 6.190000057220459)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.17
Compound (SMILES): CCOC(=O)CCCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIKey: FJXQJUUMXOGAGP-HMWDHGCWSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 479.53, ALogP 0.81, HBA 11, HBD 4, PSA 156.39, QED 0.25
Compound (SMILES): COc1ccc(CO)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: ZQZWWLVPMSHJFT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.52, ALogP 3.21, HBA 7, HBD 1, PSA 94.31, QED 0.69
Compound (SMILES): O=C(c1cccs1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: OGVWIQISFGVSEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.53, ALogP 3.6, HBA 8, HBD 3, PSA 114.45, QED 0.41
Compound (SMILES): CC(C)(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(Cl)c3F)ccc2O1)C(=O)O
InChIKey: IMQGUFWVSJPYTA-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 571.98, ALogP 6.62, HBA 4, HBD 1, PSA 83.91, QED 0.34
Compound (SMILES): O=C(c1ccc(CNCCO)cc1)N1CCCc2c(-c3ccc4c(c3)OCCO4)cccc21
InChIKey: DHVHCRYHUXVBAX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.53, ALogP 3.8, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): O=c1[nH][nH]c2ccc(NCCCc3ccccc3)cc12
InChIKey: GUQFDLUXEKFHHN-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) by HTRF assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.33, ALogP 2.9, HBA 2, HBD 3, PSA 60.68, QED 0.62
Compound (SMILES): Nc1ncnc2c1nc(C#Cc1ccccc1)n2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: XCPOOYABRFHDAQ-GZBFAFLISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cell membrane incubated for 180 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 351.37, ALogP 0.45, HBA 8, HBD 3, PSA 119.31, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: MDUUNAFQFQHONF-XHSRQBJYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to P38alpha MAPK (unknown origin) using Smad3 as substrate incubated for 1 hr in presence of ATP by ELISA based competitive binding potency assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 2192.69
Compound (SMILES): O=C(O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)cc(C(=O)O)n3Cc2ccc(C(=O)O)cc2)cc1
InChIKey: RPBANDVIGKANIW-UHFFFAOYSA-N
Target: Pannexin-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIP4
Assay: Inhibition of mouse Panx-1 expressed in Xenopus laevis oocytes assessed as inhibition of membrane current cells held at -60 mV and voltage steps to +60 mV in presence of CBX measured by Whole cell voltage clamp assay relative to control
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.51, ALogP 3.26, HBA 6, HBD 4, PSA 163, QED 0.27
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC2CCCCC2)ccc1-c1cnco1
InChIKey: DJABHKKPSVXVCG-MRXNPFEDSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 343.43, ALogP 3.59, HBA 5, HBD 2, PSA 90.38, QED 0.84
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCOCC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: OHFCYJVNUVCECF-VJBMBRPKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 497.68, ALogP 4.64, HBA 7, HBD 2, PSA 92.51, QED 0.58
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3ncc(-c4cnn(CCN(C)C)c4)n3c2)o1
InChIKey: YDMSMTHWQRRSNV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged MER (unknown origin) transfected in Cos-7cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 565.69, ALogP 4.17, HBA 12, HBD 0, PSA 111.23, QED 0.26
Compound (SMILES): COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
InChIKey: BVRGQPJKSKKGIH-PUAOIOHZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 584.05, ALogP 3.73, HBA 8, HBD 3, PSA 125.91, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(N)c3)nc3[nH]ccc23)c1
InChIKey: LWZHQZHKOWYTJH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 484.56, ALogP 3.95, HBA 8, HBD 4, PSA 124.43, QED 0.23
Compound (SMILES): CC(C)(O)[C@@H]1CC[C@@H](NC(=O)c2ccc3nc(-c4ccccc4)cn3c2)CO1
InChIKey: GUMZLGHDTVTGQY-MJGOQNOKSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of HPGDS in rat RBL cells assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 379.46, ALogP 3.05, HBA 5, HBD 2, PSA 75.86, QED 0.73
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCN(C(=O)CCCCC(=O)NO)CC4)c4ncnc(N)c34)ccc2o1
InChIKey: OZDCJUMRPCRCIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 507.56, ALogP 2.1, HBA 11, HBD 4, PSA 191.31, QED 0.16
Compound (SMILES): N[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(-c4ncco4)cc3)cc2)n1
InChIKey: JVHCOXOIUBKBEW-OAHLLOKOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 406.4, ALogP 2.59, HBA 9, HBD 2, PSA 142.18, QED 0.45
Compound (SMILES): Cl.Nc1ccc2cc(S(=O)(=O)NCc3ccccc3)ccc2c1
InChIKey: ILALCSSNZLQOIX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.39, ALogP 2.9, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1cnn2-c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: CGCKHMRUXGSMGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 443.53, ALogP 4.59, HBA 5, HBD 1, PSA 81.06, QED 0.49
Compound (SMILES): OC1CCN(Cc2ccc3snc(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)c3c2)CC1
InChIKey: SKUGVHPMXFJXQX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 854.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 508.04, ALogP 6.09, HBA 7, HBD 2, PSA 66.85, QED 0.34
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: GQCCHJGHPVLGRW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 566.08, ALogP 4.51, HBA 6, HBD 2, PSA 91.14, QED 0.44
Compound (SMILES): CNC(=O)c1cc(-c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: RTLHTNYPWCXHFJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 346.22, ALogP 4.21, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): C[C@H](c1ccc2ccc(O[C@H]3CC[C@@H](C)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2
InChIKey: TVBVJNRYMZQZLO-QZWFPMSHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 489.58, ALogP 7.2, HBA 3, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccc5c(c4)OCO5)ccc3C2=O)c1
InChIKey: LNNPRCWSSTYSSW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.43, ALogP 4.13, HBA 5, HBD 0, PSA 57.23, QED 0.66
Compound (SMILES): C/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c(C(N)=O)n1N
InChIKey: CLIFQIOHTWKBOF-BEGIUABZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.59, ALogP 3.2, HBA 7, HBD 3, PSA 149.23, QED 0.33
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: OKENRSAOABWGQG-WZKVZRAUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 489.53, ALogP 2.01, HBA 11, HBD 2, PSA 120.74, QED 0.51
Compound (SMILES): CC1=C(CC(=O)O)c2ccccc2/C1=C/c1cccc(C)c1
InChIKey: GTUDIWRLBOQYGL-WOJGMQOQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.36, ALogP 4.8, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: FBPOTAKJJMHABF-XYFPIFFSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 500.55, ALogP 2.78, HBA 9, HBD 3, PSA 114.83, QED 0.45
Compound (SMILES): CCc1cccc(CC)c1-n1c(CC2CCOCC2)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: KJGVENNHKKUCFE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 631.24, ALogP 6.42, HBA 7, HBD 1, PSA 76.46, QED 0.24
Compound (SMILES): CCS(=O)(=O)O.CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1
InChIKey: GNEZEOCAICLACY-GEEYTBSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1COCC2
InChIKey: RAXSAOMTCOKDBJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 359.31, ALogP 3.59, HBA 4, HBD 2, PSA 79.48, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2cccs2)CC1
InChIKey: LTYASQAWYITEFV-ROUUACIJSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 435.62, ALogP 3.17, HBA 6, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccncc2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Cc2ccccc2)CCc2ccccc2)c1
InChIKey: VJNSFGVHSJHQMY-IMRRCPQVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 599.73, ALogP 5.27, HBA 5, HBD 2, PSA 105.23, QED 0.22
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)CN(C(=O)CCC#N)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: LNDNBCFVCPXIRA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 577.5, ALogP 4.12, HBA 6, HBD 2, PSA 127.57, QED 0.48
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc3cccc(F)c23)n[nH]1
InChIKey: TWODCXKEZZLNTI-LBPRGKRZSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 394.43, ALogP 5.11, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): O=C(O)C1CCCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1
InChIKey: OHASWPQYHPTZCD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 536.05, ALogP 6.43, HBA 7, HBD 2, PSA 83.92, QED 0.29
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc1
InChIKey: PLEBBBLJGAOQSJ-QURGRASLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase assessed as reduction in fluorescence intensity using 7-methoxy-4-trifluoromethyl coumarin as a substrate by fluorimetric assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.41, ALogP 4.77, HBA 5, HBD 1, PSA 94.68, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1cccc2c1oc1ccccc12
InChIKey: RFROQVRGDKTHLN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 376.37, ALogP 3.97, HBA 5, HBD 3, PSA 100.8, QED 0.37
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccoc1)CC2
InChIKey: SPZVVOHQYFXBCU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 331.8, ALogP 3.1, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1ccccc1)N(C=O)CC2
InChIKey: PAMUPIYTFBEADD-KRWDZBQOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.38, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC3CC3C2)cc1)c1ccccc1
InChIKey: YAZOPMJURQIDRH-FLWNBWAVSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha LBD was used so that a final concentration was 10 nM and a fluorescein-conjugated coactivator PGC1a was 250 nM, and all experiments other than that was the same as the ERR gamma binding assay.In an ER alpha binding assay, a GST-bound ER alpha ligand-binding domain (LBD) was added to a 384 well plate to which the arylethene derivative of the present invention was added to a final concentration of 7.3 nM. Then, a fluorescein-conjugated coactivator PGC1a and a Tb-a-GST antibody were added to 250 nM and 5 nM, respectively, and beta-estradiol as an agonist was added to a final concentration of 4 nM. All subsequent experiments was the same as the ERR gamma binding assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.6, ALogP 5.45, HBA 4, HBD 2, PSA 52.93, QED 0.4
Compound (SMILES): CN1CCC[C@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: NUCNSICITZKYQF-WEBDSESRSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, and all experiments other than that was the same as the ERR gamma binding assay.In an ERR beta binding assay, GST-bound ERR alpha LBD was used so that a final concentration was 10 nM and a fluorescein-conjugated coactivator PGC1a was 250 nM, and all experiments other than that was the same as the ERR gamma binding assay.In an ER alpha binding assay, a GST-bound ER alpha ligand-binding domain (LBD) was added to a 384 well plate to which the arylethene derivative of the present invention was added to a final concentration of 7.3 nM. Then, a fluorescein-conjugated coactivator PGC1a and a Tb-a-GST antibody were added to 250 nM and 5 nM, respectively, and beta-estradiol as an agonist was added to a final concentration of 4 nM. All subsequent experiments was the same as the ERR gamma binding assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 5.6, HBA 4, HBD 2, PSA 52.93, QED 0.42
Compound (SMILES): CN1CCC[C@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(Br)cc2)cc1
InChIKey: BKZJLWRIQSGXBM-KVMGOWIZSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, and all experiments other than that was the same as the ERR gamma binding assay.In an ERR beta binding assay, GST-bound ERR alpha LBD was used so that a final concentration was 10 nM and a fluorescein-conjugated coactivator PGC1a was 250 nM, and all experiments other than that was the same as the ERR gamma binding assay.In an ER alpha binding assay, a GST-bound ER alpha ligand-binding domain (LBD) was added to a 384 well plate to which the arylethene derivative of the present invention was added to a final concentration of 7.3 nM. Then, a fluorescein-conjugated coactivator PGC1a and a Tb-a-GST antibody were added to 250 nM and 5 nM, respectively, and beta-estradiol as an agonist was added to a final concentration of 4 nM. All subsequent experiments was the same as the ERR gamma binding assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.48, ALogP 6.65, HBA 3, HBD 1, PSA 32.7, QED 0.33
Compound (SMILES): OCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2CCN(C3CC3)C2)cc1)c1ccccc1
InChIKey: ODOIDIKDWZDOBW-QVIHXGFCSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha LBD was used so that a final concentration was 10 nM and a fluorescein-conjugated coactivator PGC1a was 250 nM, and all experiments other than that was the same as the ERR gamma binding assay.In an ER alpha binding assay, a GST-bound ER alpha ligand-binding domain (LBD) was added to a 384 well plate to which the arylethene derivative of the present invention was added to a final concentration of 7.3 nM. Then, a fluorescein-conjugated coactivator PGC1a and a Tb-a-GST antibody were added to 250 nM and 5 nM, respectively, and beta-estradiol as an agonist was added to a final concentration of 4 nM. All subsequent experiments was the same as the ERR gamma binding assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 6.08, HBA 3, HBD 2, PSA 43.7, QED 0.42
Compound (SMILES): NC(N)=NCCCOc1ccc(C(=O)Nc2ccccc2Oc2ccc(F)cc2)cc1
InChIKey: ZHZTZFKLPQENCC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human Cav3.2 expressed in HEK293T cells assessed as inhibition of channel current by whole cell patch clamp analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 422.46, ALogP 3.91, HBA 4, HBD 3, PSA 111.96, QED 0.27
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CNC3=O)nc1-c1cnn(CCC#N)c1
InChIKey: WZCAXUNOMZZMQX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 359.39, ALogP 2.55, HBA 7, HBD 2, PSA 108.52, QED 0.72
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccccc4)[C@@]2(C)C3)cc1
InChIKey: FCTQYCNGUCYSET-AFESJLNVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.52, ALogP 5.36, HBA 4, HBD 1, PSA 47.28, QED 0.64
Compound (SMILES): CCCCc1[nH]c(=O)c(C(=O)N(CCC)Cc2ccccc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: VBXHAJWRRCOBEF-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.59, ALogP 5.16, HBA 5, HBD 2, PSA 91.86, QED 0.4
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(N3CCN(C(C)C)CC3)cc2)c1
InChIKey: MGWSWFHUOBSIBO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 549.7, ALogP 4.29, HBA 8, HBD 1, PSA 96.89, QED 0.44
Compound (SMILES): CN(C)C(=O)Cn1cc(C(=O)Nc2ccc(-c3cn(C)c4ncnc(N)c34)cc2)c(=O)c(-c2ccc(F)cc2)c1
InChIKey: VDNNDJSNBJTEFQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by ELISA
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 539.57, ALogP 3.53, HBA 8, HBD 2, PSA 128.14, QED 0.34
Compound (SMILES): CC(C)CCc1cc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)ccc1O
InChIKey: WPIRBZPDSLMOJS-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Binding affinity to human LC3A expressed in Escherichia coli BL21-(DE3) by isothermal titration calorimetry
Measurement: Kd = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 383.4, ALogP 3.75, HBA 6, HBD 4, PSA 120, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(N4CCCC4)c3c2)cnc1Cl)c1ccccc1
InChIKey: IWUWOQDIHWHZKE-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)
Measurement: IC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 465.97, ALogP 4.75, HBA 6, HBD 1, PSA 88.08, QED 0.43
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(C)cc(N4CCCCCC4)c3)ncc2C#N)s1
InChIKey: MTJJCZRPNOKRPO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.59, ALogP 5.25, HBA 8, HBD 2, PSA 89.76, QED 0.57
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2nn(CC#N)c(=O)n12
InChIKey: PWAFCULISJMSMO-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.43, ALogP 2.47, HBA 9, HBD 1, PSA 110.13, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2CCN3S(=O)(=O)c2ccccc2)C1
InChIKey: MNDYCVQCRNHOTO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 515.68, ALogP 4.05, HBA 6, HBD 1, PSA 88.18, QED 0.53
Compound (SMILES): COc1ccc2oc(=O)c(S(N)(=O)=O)cc2c1
InChIKey: BKWNFAYLEISDTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 114.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 255.25, ALogP 0.45, HBA 5, HBD 1, PSA 99.6, QED 0.79
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(C2CCC3(CCCN([C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3=O)CC2)n1
InChIKey: VLUBMNLERLEJHE-JPZAJBPPSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin)
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 543.65, ALogP 5.31, HBA 8, HBD 2, PSA 117.51, QED 0.34
Compound (SMILES): COc1cc2nc(C3CCCCC3)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: MBCBSHBZQHGIQA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 520.63, ALogP 4.54, HBA 9, HBD 3, PSA 121.73, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CC1CCC2O1
InChIKey: IUDZRCXTWGQLJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 107.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 361.39, ALogP 3.46, HBA 4, HBD 1, PSA 56.15, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(OC)c2)cc1
InChIKey: KHKTYYBLPIXRKJ-OFTREDDISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 582.72, ALogP 3.86, HBA 7, HBD 3, PSA 125.4, QED 0.25
Compound (SMILES): COc1ccccc1C1CC1CNCC[C@H]1CC[C@H](NC(=O)N(C)C)CC1
InChIKey: GMYFBVQGIPPIPJ-WSUVESLISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 373.54, ALogP 3.61, HBA 3, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UPRSNEUCMGKPCF-NWIFSNKWSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1677.98
Compound (SMILES): CNC(=O)C(C(C)C)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: CZLSPRIGWNSRGM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 459.59, ALogP 3.74, HBA 4, HBD 1, PSA 71.41, QED 0.56
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)NC[C@@H](C)c1ccccc1
InChIKey: VCBVQPPOGCHJKE-GFCCVEGCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 390.58, ALogP 2.55, HBA 4, HBD 4, PSA 101.35, QED 0.25
Compound (SMILES): Cc1ccc2c(N)c3c(nc2c1)CCCCC3.Cl
InChIKey: JLDMGBAIBUNEAW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 226.32, ALogP 3.39, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): O=C1Cc2ccccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: WONQZYHIDSNJNM-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.44, ALogP 2.9, HBA 7, HBD 1, PSA 84.65, QED 0.54
Compound (SMILES): Nc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: PGTMRNBGCGSJFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 310.44, ALogP 2.81, HBA 4, HBD 1, PSA 45.39, QED 0.66
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: LKSQYDJAPDOHRU-ZPAWJIGKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: HLHBDYSFTOQXJQ-XSFVSMFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 9672 nM (pChEMBL 5.010000228881836)
Descriptors: MW 521.41, ALogP 3.71, HBA 6, HBD 2, PSA 123.4, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(F)cc2)cc1
InChIKey: HSNCNCRRNWZNDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: Ki = 326.9 nM (pChEMBL 6.489999771118164)
Descriptors: MW 296.39, ALogP 3.76, HBA 3, HBD 0, PSA 34.14, QED 0.81
Compound (SMILES): CCCS(=O)(=O)N1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc21
InChIKey: DDMBPFJHFQVXGI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 440.57, ALogP 4.08, HBA 7, HBD 1, PSA 93.01, QED 0.6
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(C)=C[C@@H]21
InChIKey: CYQFCXCEBYINGO-SJORKVTESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor transfected in CHO cells measured for 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnn3ccc-2nc13
InChIKey: FDHDGMNGCZXRIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 513.54, ALogP 2.91, HBA 9, HBD 2, PSA 140.47, QED 0.35
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3cc(Cl)cc(Cl)c3)cccc21
InChIKey: YFTFGRVEPHQRAJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 475.4, ALogP 5.35, HBA 5, HBD 1, PSA 60.33, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)C1(NC(=O)OCc2ccccc2)CCNCC1)OCCCCCCCCCCCCCC.Cl
InChIKey: CRHNVDUYZSGNKP-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam2CSK4-induced TLR2/TLR6 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 744.16, ALogP 10.96, HBA 6, HBD 3, PSA 97.92, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)n3)nn2)cc1
InChIKey: MDJHSHAQLOHVHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 582.69, ALogP 3.2, HBA 10, HBD 1, PSA 132.36, QED 0.28
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC3(CC3)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: YJXRCSBGHCXZAK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 613.23, ALogP 7.41, HBA 6, HBD 1, PSA 67.23, QED 0.24
Compound (SMILES): Cc1nc2c(cnn2-c2csc(C(=O)NC3COC3)c2)cc1Nc1c(F)cccc1Cl
InChIKey: KDMADGZAPDHVHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 457.92, ALogP 4.46, HBA 7, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(=O)C4CCCC4)CC3)c2n1
InChIKey: YNDMKKKGDMJWID-PSWAGMNNSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of recombinant full-length human TTK using MBP as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay relative to control
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 573.74, ALogP 4.39, HBA 9, HBD 2, PSA 104.62, QED 0.43
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CN5CC(C(=O)O)C5)c(OC)c4)c3C)c2C)ccc1CN1CC(C(=O)O)C1
InChIKey: GGYAWQLTANAFTB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 protein-protein interaction in human Jurkat cells overexpressing PD1 co-cultured with human Hep3B cells expressing PDL1 protein assessed as increase of TCR-mediated luminiscence measured after 6 hrs by NFAT reporter assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 620.75, ALogP 6.35, HBA 6, HBD 2, PSA 99.54, QED 0.2
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)cn2)cc(Cl)n1
InChIKey: LFUJDODKDQAKJC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 468.87, ALogP 4.58, HBA 6, HBD 2, PSA 93.96, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NC3CCCCC3)ncc2Cl)c1
InChIKey: DLNHNOUISPOGPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 370.81, ALogP 5.64, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CC(C(N)=O)Oc2ccccc21
InChIKey: QRTLXSCXPUSTJW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 256.28, ALogP -0.3, HBA 4, HBD 1, PSA 89.7, QED 0.79
Compound (SMILES): CC(C)=CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2ccccc21
InChIKey: VITXGXZEHOFSNS-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 352.48, ALogP 3.06, HBA 4, HBD 0, PSA 41.37, QED 0.78