lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2ccc(F)c(CO)c2)ccn1
InChIKey: NFRJTSQQQIJOHC-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 377.42, ALogP 3.1, HBA 4, HBD 2, PSA 79.45, QED 0.72
Compound (SMILES): CCCCC(=O)CCc1ccc(O)c(O)c1
InChIKey: AGQLEGXILUJZKM-UHFFFAOYSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 222.28, ALogP 2.79, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1C[C@@H]2[C@H](Cc3ccc4cc(Cl)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIKey: FYCVYLOEKJISEW-VCFPWYINSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 463.97, ALogP 3.83, HBA 7, HBD 3, PSA 110.08, QED 0.43
Compound (SMILES): Cn1ccc2cc(CNC(=O)N3CC(COc4ccccc4)C3)ccc21
InChIKey: PHNMTPLSRDVJOZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 349.43, ALogP 3.4, HBA 3, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): Cn1c(=O)c(-c2ccc(O)cc2)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIKey: YISXPUJRNVVHRT-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 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 422.47, ALogP 2.85, HBA 8, HBD 2, PSA 114.18, QED 0.52
Compound (SMILES): O=S(=O)(Nc1cccc(Cl)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIKey: RBRGBOMUILERAC-APWZRJJASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 561.96, ALogP 5.61, HBA 5, HBD 1, PSA 71.53, QED 0.3
Compound (SMILES): COc1cccc(-c2nnc(S)[nH]2)c1
InChIKey: RTTMZCCBDAJGRW-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 207.26, ALogP 1.77, HBA 4, HBD 2, PSA 50.8, QED 0.74
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c(F)c2)c1
InChIKey: JFZYZNSMVHQKCJ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(C(=O)CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IXNITWKSBQOFJP-SIDQARSZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 902.11, ALogP 0.17, HBA 12, HBD 9, PSA 280.52, QED 0.06
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: JINHRPZJCIHJGA-KRWDZBQOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 440.46, ALogP 0.2, HBA 7, HBD 2, PSA 134.77, QED 0.44
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(C#N)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CO1)c1ccccc1
InChIKey: WAIWNRUDVDWHHE-QYZOEREBSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 406.44, ALogP 0.59, HBA 5, HBD 3, PSA 123.62, QED 0.55
Compound (SMILES): O=C(O)[C@H]1NC[C@H](NCC(F)(F)F)[C@H]1CCCB(O)O
InChIKey: UJKYZBMYPZBDSH-CSMHCCOUSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 298.07
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC(CO)c4cccc(OC(F)(F)F)c4)n3)cc12
InChIKey: BJWIBDRERMFLNX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 633.35 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.4, ALogP 4.37, HBA 6, HBD 3, PSA 95.95, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2cc(=O)[nH]c(N3C[C@H]4C[C@H]4[C@@H]3Cc3ccccc3)n2)CCO1
InChIKey: KREZBWKMMRSYDH-DDBAPUKQSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.46, ALogP 2.06, HBA 5, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)NCCC(=O)NCCC(=O)NC(CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: RMVQFCXJZYUTIY-HVXKXNQYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GppNHp bound His6-tagged KRas G12V mutant (1 to 186 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1931.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCc2ccccn2)cc1NC(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIKey: MXHCLTBJGVXVEK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 510.4, ALogP 2.72, HBA 7, HBD 2, PSA 123.05, QED 0.48
Compound (SMILES): Cc1c[nH]nc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: FQCXVTLDPXWJKN-ZJUUUORDSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: c-abl Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), bovine serum albumin (BSA), ethylene glycol-bis(β-aminoethyl ether)-N,N′,N′-tetraacetic acid (EGTA), tween-20, 1,4-dithiothreitol (DTT) and dimethyl sulfoxide (DMSO) were purchased from Sigma-Aldrich. HEPES buffer was purchased from Gibco. ABL1 kinase and Abltide were purchased from Signalchem.c-abl kinase activity was measured by Promega's ADP-Glo Assay. In this assay, His-tagged recombinant human ABL1 (0.25 ng/μl) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Abltide (0.01 μg/μl) and 5 μL of ATP (25 μM) in buffer (50 mM HEPES, 7.5; 10 mM MgCl2; 1 mM EGTA; 0.05% BSA; 0.01% Tween-20; 2 mM DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 30-min. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 40-min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 316.36, ALogP 3.29, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(=O)C(C)C)CC3)c2n1
InChIKey: DLRNDKPKZQIXMT-SZPZYZBQSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 547.7, ALogP 3.86, HBA 9, HBD 2, PSA 104.62, QED 0.46
Compound (SMILES): COC(=O)c1cc(Oc2ccc3c(c2)COB3O)nc2ccccc12
InChIKey: SOULLIRLRILJTF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) assessed as hydrolysis of [3H]-cGMP into [3H]-GMP incubated for 30 mins by scintillation of proximity assay
Measurement: IC50 = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 335.12
Compound (SMILES): COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1Cl
InChIKey: MNWIQXDNMLDMNE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 469.03, ALogP 5.09, HBA 5, HBD 0, PSA 48.38, QED 0.63
Compound (SMILES): O/N=C(/Nc1ccc(Cl)c(F)c1)c1ccc2occc2c1
InChIKey: GXGLWKAENPSPRB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.71, ALogP 4.47, HBA 3, HBD 2, PSA 57.76, QED 0.32
Compound (SMILES): O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)[C@H]1[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]21
InChIKey: PDIXPDNUJSEQFO-MWDXBVQZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.49, ALogP 0.82, HBA 6, HBD 1, PSA 86.08, QED 0.81
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: KMVHNMPETPMFRJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 381.39, ALogP 4.17, HBA 6, HBD 0, PSA 65.2, QED 0.53
Compound (SMILES): NC(=O)Cn1nnc2ccc(-c3c[nH]c4ccccc34)cc21
InChIKey: ARANKMFLRVYAIW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 291.31, ALogP 2.06, HBA 4, HBD 2, PSA 89.59, QED 0.61
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nc3ccc(F)cc32)C1
InChIKey: JROYDROPQKIEGP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 471.47, ALogP 3.8, HBA 5, HBD 1, PSA 83.88, QED 0.43
Compound (SMILES): CN1CCN(c2nc(N)nc(CCCOc3ccc(Cl)cc3Cl)n2)CC1
InChIKey: KMUZKNVEBOWVLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 999 nM (pChEMBL 6)
Descriptors: MW 397.31, ALogP 2.52, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1nc2cc(O)c(O)cc2s1
InChIKey: AZLCVCVIHFKNIA-SGTLLEGYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 449.55, ALogP 3.35, HBA 7, HBD 4, PSA 128.62, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)cc1
InChIKey: HEXCJTCNHZSFQB-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 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 447.34, ALogP 6.21, HBA 3, HBD 2, PSA 70.25, QED 0.32
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)NC6CCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ASFGHWJLAUAAQL-RHHJRUGJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 29.19 nM (pChEMBL 7.539999961853027)
Descriptors: MW 569.87, ALogP 8.85, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2oc(=S)[nH]c2c1
InChIKey: FQOGSTGLRLMQOV-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 196.19, ALogP 2.4, HBA 4, HBD 1, PSA 72.07, QED 0.43
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccncc4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: DWFDADABQIDXBP-VJBMBRPKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 490.65, ALogP 4.92, HBA 7, HBD 2, PSA 96.17, QED 0.49
Compound (SMILES): Cc1cc(N2CCCC2)ccc1OCc1cccc(C(=O)O)c1F
InChIKey: ODNDIWKDHZAPAX-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.37, ALogP 4.01, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): Cc1cccc(Sc2ccc(C(=O)C3CCN(C(=O)c4cccc(O)c4)CC3)cc2)c1
InChIKey: RFEQIQIBPSOXMI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 431.56, ALogP 5.59, HBA 4, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): CCc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1Oc1cc(NC)ncn1
InChIKey: HIDNWDLAKWPSAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 465.86, ALogP 6.19, HBA 5, HBD 3, PSA 88.17, QED 0.4
Compound (SMILES): COc1ccc2nc(SC)n(CCNC(C)=O)c2c1
InChIKey: SWMZGIRIHACCTN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 279.37, ALogP 1.9, HBA 5, HBD 1, PSA 56.15, QED 0.85
Compound (SMILES): O=C(c1ccncc1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: YIQYXRLMSSLCMB-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 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 473.49, ALogP 2.93, HBA 8, HBD 3, PSA 127.34, QED 0.41
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc(C(CC#N)c2ccccc2)n1
InChIKey: VNDFNWCIDFFJRA-FCWJDDEISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 390.44, ALogP 1.86, HBA 5, HBD 2, PSA 104.11, QED 0.78
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCCNCC1
InChIKey: JNRZTHXAPWDTFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): COc1ccc(-c2cccc(Nc3nsc4cc(CN[C@@H](CO)C(=O)O)ccc34)c2Cl)cc1OC
InChIKey: BDRCKDIOSRUXFG-IBGZPJMESA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 514, ALogP 4.91, HBA 8, HBD 4, PSA 112.94, QED 0.24
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): CCOC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1F
InChIKey: UCQQVXDXRKWMBT-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.73, ALogP 5.25, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): COc1cc(-c2cccc3nc(-c4ccc5cc[nH]c5c4)oc23)cc(OC)c1OC
InChIKey: GMYRGAIFEGZPLY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4 CAT (unknown origin)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 400.43, ALogP 5.67, HBA 5, HBD 1, PSA 69.51, QED 0.41
Compound (SMILES): CN1CCC(CC(=O)Nc2cc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)cc3)ccn2)CC1
InChIKey: URJHRMXSWREGLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 605.7, ALogP 5.47, HBA 8, HBD 2, PSA 122.63, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(Cc2ccccc2)n1
InChIKey: INZCSVVZDUIXSN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.28, ALogP 2.03, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ncc(-c2cc(OC(C)C)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: KYFCBLYFJHKVRC-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 391.45, ALogP 2.16, HBA 6, HBD 2, PSA 106.62, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCCC1
InChIKey: PDBOMFKGPSNJPR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 473.38, ALogP 3.06, HBA 6, HBD 1, PSA 101.37, QED 0.72
Compound (SMILES): CNC(=O)c1cnc2ccc(-c3cnn(C)c3)cn12
InChIKey: ZDMUVOODQSHCQI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 255.28, ALogP 1.09, HBA 5, HBD 1, PSA 64.22, QED 0.75
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: RMPVISSINVHDKH-LJAQVGFWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 682.87, ALogP 6.36, HBA 8, HBD 1, PSA 119.81, QED 0.2
Compound (SMILES): O=C(CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NO
InChIKey: PFMKIDRZHBZULH-FTCCNZMVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.39, ALogP 2.48, HBA 6, HBD 4, PSA 112.05, QED 0.28
Compound (SMILES): Cl.Nc1cccc2c(S(=O)(=O)NCC3CCCCC3)cccc12
InChIKey: RQKYXYZZYQKIQO-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 318.44, ALogP 3.28, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): O=C(O)c1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(C(F)(F)F)c1
InChIKey: DDLXVZQUKZWHMF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.69, ALogP 5.65, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CC(=O)Oc1cccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1
InChIKey: WTQRCQQYTSHRRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 464.54, ALogP 3.97, HBA 7, HBD 1, PSA 86.63, QED 0.23
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2cc(F)cc(F)c2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Cc2ccccc2)CCc2ccccc2)cc1
InChIKey: JYMUZDQLWHGQRH-OYSXGLALSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 634.72, ALogP 6.16, HBA 4, HBD 2, PSA 92.34, QED 0.18
Compound (SMILES): Cn1cc2cc(-c3cc(F)c(CN4Cc5ccsc5C4=O)c(F)c3)ccc2n1
InChIKey: HKUKZIOCFGSHHS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 395.43, ALogP 4.74, HBA 4, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): COc1ncc(-c2n[nH]c3ncc(-c4ccc(OC)c(OC)c4)cc23)cn1
InChIKey: CROVEFPUGGIVBG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 363.38, ALogP 3.11, HBA 7, HBD 1, PSA 95.04, QED 0.58
Compound (SMILES): CC(C)Sc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: VKDLIFGMOJLHET-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 371.41, ALogP 3.96, HBA 6, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): Cc1c(NC(=O)c2ccccc2)cccc1-c1cc2[nH]cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: RYNQUTRYHYEBAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly (Glu,Tyr) as substrate in presence of ATP and Ci(gamma33-P) ATP measured by microplate reader assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 532.6, ALogP 5.4, HBA 6, HBD 3, PSA 112.24, QED 0.27
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNCC[C@@H]3F)cn2)c1
InChIKey: BYEBWRQMQJIYTL-ZWKOTPCHSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of DGAT2 in human hepatocytes using [14C]-glycerol as substrate preincubated for 15 mins followed by substrate addition and measured after 3 hrs by thin layer chromatography
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 438.46, ALogP 2.55, HBA 8, HBD 2, PSA 111.15, QED 0.58
Compound (SMILES): COc1ccc(N)c(C(O)CCNC(=N)c2ccc(C(F)(F)F)cc2)c1
InChIKey: XZUCYJQFUVCEDN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of N-terminal His-tagged human recombinant iNOS expressed in Escherichia coli assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 30 min by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.37, ALogP 3.33, HBA 4, HBD 4, PSA 91.36, QED 0.36
Compound (SMILES): N#Cc1ccc2ncnc(NCCc3ccc4ccc(C(=O)N5CCOCC5)cc4c3)c2c1
InChIKey: OLKCMCDEDISPSK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human HT1080 cells assessed as inhibition of IPTG-induced CMV-GFP expression by Hoechst 33342 staining-based fluorescence assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 437.5, ALogP 3.78, HBA 6, HBD 1, PSA 91.14, QED 0.51
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(N[C@H]4CCNC4)cc23)cn1
InChIKey: XPXHZAARMVOMCI-LBPRGKRZSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 239000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 282.35, ALogP 1.74, HBA 5, HBD 3, PSA 70.56, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(c5ccccc5)CC4)n3)nn2)cc1
InChIKey: DQJOVPBOEVMUAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 441.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 492.57, ALogP 1.61, HBA 10, HBD 1, PSA 132.36, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(CN2CC3(CC2=O)CN(C(=O)OC(C)(C)C)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: HYCXPYBAHCBJSO-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in HBV infected in human HepDES19 cells assessed as inhibition of viral replication incubated for 3 days by strand preferential qPCR analysis
Measurement: EC50 = 13270 nM (pChEMBL 4.880000114440918)
Descriptors: MW 648.55, ALogP 4.42, HBA 9, HBD 1, PSA 113.43, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: GZGKKKXTMZQENA-HGXMALQZSA-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 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1602.82
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1cn[nH]c1
InChIKey: GQJOTHMTVTVJDE-CQSZACIVSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 302.38, ALogP 2.4, HBA 4, HBD 3, PSA 93.03, QED 0.76
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCc4ccc(Cl)cc43)c(Cl)s2)C[C@@H]1O
InChIKey: QBLMOCCNEMVAGT-HAJWZRDWSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 585.49, ALogP 3.47, HBA 10, HBD 3, PSA 153.73, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccccc3C#N)CC1)C2
InChIKey: FLBIAGQMXSDHGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 422.5, ALogP 4.32, HBA 5, HBD 0, PSA 62.56, QED 0.69
Compound (SMILES): CC(C)C(C(=O)Nc1ccncc1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: ZBVHPTWFCNFGTJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 415.47, ALogP 5.11, HBA 3, HBD 2, PSA 74.85, QED 0.48
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCN)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: NIGXPGYCDRIAGL-APLUJHBWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 2151.43
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: MMZBHZUVIYNBBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 447.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 446.49, ALogP 1.23, HBA 8, HBD 3, PSA 157.78, QED 0.46
Compound (SMILES): O=C(NC1CCN(CCO)CC1)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: OJMNFYIDBHOSMJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 524.59, ALogP 4.57, HBA 5, HBD 2, PSA 68.7, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C
InChIKey: YROLDKXUBLOZKU-WRNFMVGQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 113.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1907.42
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1cccc2cccnc12
InChIKey: BVKMEBMGKCRGMV-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 337.34, ALogP 2.61, HBA 5, HBD 3, PSA 100.55, QED 0.5
Compound (SMILES): Cc1ccc(C(C)C)cc1OCc1cn(Cc2cc(=O)c(O)co2)nn1
InChIKey: IIHHWIFXVLUJQM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 355.39, ALogP 3, HBA 7, HBD 1, PSA 90.38, QED 0.73
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C(\F)S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(F)cc(F)c1
InChIKey: QCCYGXXFOZVVEA-PRDUXHJTSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 606.67, ALogP 5.71, HBA 4, HBD 2, PSA 92.34, QED 0.22
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3cc(NC(=O)N4CCC4)ncn3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: GGSXJCQIMZWBFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.56, ALogP 3.79, HBA 9, HBD 2, PSA 140.45, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c(C)[nH]c2ccc(O)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: JTWPJSNVYHZOPL-RDGATRHJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.64, ALogP 5.22, HBA 6, HBD 5, PSA 141.94, QED 0.17
Compound (SMILES): C=CCc1c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)oc(=O)c2cc(F)ccc12
InChIKey: GLVSCGUPGHCGRA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 435.48, ALogP 5.13, HBA 4, HBD 1, PSA 76.38, QED 0.43
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: JYMFVENKDSNGMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 558.55, ALogP 4.7, HBA 9, HBD 1, PSA 113.04, QED 0.31
Compound (SMILES): CC[C@@H](C)Nc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]
InChIKey: SRUBUBRFJNWBTD-RFVHGSKJSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5cc(F)ccc5o4)n3)cc1)CC2
InChIKey: FEPGCAIHAHOGJB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 11.5 nM)
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 706.73, ALogP 5.46, HBA 12, HBD 1, PSA 143.07, QED 0.18
Compound (SMILES): COCC(O)CNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: SJZJTFDXJNCVEL-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471.48, ALogP 3.52, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2cc(F)cc(F)c2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)c2ccccc2)CCc2ccccc2)cc1
InChIKey: XWLPNEGYDCGEDN-TUXQBMJVSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 620.69, ALogP 6.02, HBA 4, HBD 2, PSA 92.34, QED 0.2
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)C(=O)O
InChIKey: UVGLRJPGAVYLDJ-AWEZNQCLSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.79, ALogP 3, HBA 4, HBD 3, PSA 118.72, QED 0.58
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C5CN(S(C)(=O)=O)C5)c4)c(=O)n3c2)c1
InChIKey: PIIFQWLREQTQAW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 581.7, ALogP 2.53, HBA 11, HBD 1, PSA 123.3, QED 0.28
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccc(F)cc4)[C@@]2(C)C3)cc1
InChIKey: JNJPJQZFHPSIOW-QKDODKLFSA-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 CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.54, ALogP 5.67, HBA 4, HBD 1, PSA 47.28, QED 0.58
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3[nH]ccc3c2)cnc1Cl)c1ccccc1
InChIKey: CJGZSOXDOBDGPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.86, ALogP 4.68, HBA 3, HBD 2, PSA 74.85, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5ccccc5=O)cc4)CC3)c2c1
InChIKey: GNEYFGFMJGANFQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 437.55, ALogP 3.95, HBA 5, HBD 1, PSA 68.06, QED 0.5
Compound (SMILES): COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
InChIKey: MMRFBAAYXFQBMP-OYLFLEFRSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 585.04, ALogP 3.12, HBA 9, HBD 3, PSA 138.8, QED 0.35
Compound (SMILES): COCCOCCOCCNC(=O)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)C(C)C
InChIKey: MSRBOCQKSKWHKM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.57, ALogP 3.87, HBA 5, HBD 2, PSA 89.65, QED 0.36
Compound (SMILES): CCOC(=O)c1cccc(-c2csc3cnc(Nc4ccc(N5CCN(CC)CC5)cc4)nc23)c1
InChIKey: YBIRFEGOAXQZOY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 487.63, ALogP 5.42, HBA 8, HBD 1, PSA 70.59, QED 0.35
Compound (SMILES): O=C1CC[C@@H](CCC(=O)N2CCC(COc3ccc(F)cc3Cl)CC2)N1
InChIKey: AKWBGFHQJGRBNZ-HNNXBMFYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 382.86, ALogP 3.16, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CN1CCC(CC(=O)Nc2cc(Oc3ccc(NC(=O)c4cn(C5CCCC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)ccn2)CC1
InChIKey: MBJBZECMDXNZSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 658.71, ALogP 5.5, HBA 9, HBD 2, PSA 127.56, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(-c3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccn34)s2)cc1
InChIKey: IRNBDYRDRCKGFN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 486.66, ALogP 7.1, HBA 5, HBD 0, PSA 51.44, QED 0.27
Compound (SMILES): Cc1cccc(OC2CC3CCC(C2)N3S(=O)(=O)c2c(C)n[nH]c2C)c1
InChIKey: VRIUHANKUZOZAD-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 375.49, ALogP 3.1, HBA 4, HBD 1, PSA 75.29, QED 0.89