lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc2ncn(Cc3nn([C@H]4C[C@H](c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21
InChIKey: CYWFSLKYTRCPPA-MQMHXKEQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay: The IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37° C., and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 20 minutes at room temperature prior to adding agonist. Following this incubation, about an EC50 concentration of cinnamaldehyde (75 uM for human TRPA1 and 45 uM for rat TRPA1) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.The IC50 results were fit with a standard Hill function, keeping the Hill coefficient (n) fixed to 1.5. Fixing the Hill coefficient will generally reduce variability of the IC50 determination. The IC50 results were individually examined to make sure the MIN and MAX points were set correctly prior to validation of the results.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 412.84, ALogP 2.1, HBA 9, HBD 0, PSA 100.74, QED 0.51
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3CO)n1)CN(C)CC2
InChIKey: BNZFLUIBCNIAJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 434.5, ALogP 2.55, HBA 8, HBD 4, PSA 125.63, QED 0.45
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O
InChIKey: ZUQSHLNHFZCIQT-CWAAHSASSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1564.92
Compound (SMILES): COc1cc(CCC(C)NCc2ccc(C(F)(F)F)cc2)ccc1O
InChIKey: JWMMMNZRBWMHKZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to Sigma 2-receptor (unknown origin)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.38, ALogP 4.53, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: OOJVEAJNWMLNRT-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.51, ALogP 3.18, HBA 6, HBD 0, PSA 58.44, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: VZZZIFVCZNJEHO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 362.46, ALogP 2.43, HBA 4, HBD 2, PSA 91.4, QED 0.79
Compound (SMILES): COc1cc2nc(N(C)C3CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: KUXADRPBDDAJSS-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 using HA-tagged GTP-preloaded NRAS as substrate incubated for 0-40 mins and measured by ADP-Glo assay
Measurement: IC50 = 251.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.54, ALogP 3.53, HBA 7, HBD 1, PSA 62.75, QED 0.76
Compound (SMILES): Cc1cccc([C@@H](CO)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
InChIKey: NPVIEUMIHRMLDV-XMMPIXPASA-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 536.03, ALogP 3.5, HBA 7, HBD 3, PSA 116.68, QED 0.4
Compound (SMILES): CC(C)C(Nc1nccs1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: FUIBDDMRHIBBNC-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 393.49, ALogP 5.6, HBA 4, HBD 2, PSA 57.78, QED 0.46
Compound (SMILES): O=Cc1cscc1-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1
InChIKey: CEOLBNKKAIKNJO-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 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 375.88, ALogP 3.38, HBA 5, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCCN3CCN(c4ccc(-n5ccccc5=O)cc4)CC3)c2c1
InChIKey: ZHICSWRSHPZEDK-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 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 465.6, ALogP 4.73, HBA 5, HBD 1, PSA 68.06, QED 0.38
Compound (SMILES): Cc1cc(-c2cc(C)c3c(c2)[nH]c2ccc(C4CCNCC4)cc23)cc(C)n1
InChIKey: ZJUBQUIJPUACIG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 in HEK-Blue hTLR7 cells assessed as reduction in gardiquimod-activated NF-KappaB by SEAP reporter assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 369.51, ALogP 5.78, HBA 2, HBD 2, PSA 40.71, QED 0.47
Compound (SMILES): CC(C)[C@@H](C[C@H]1CCNC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: MRRYONVYYKRREG-IEBWSBKVSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.47, ALogP 4.6, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cc(N4CCOCC4)cc(-n4cnc(C5CC5)c4)c3)c2c1
InChIKey: AGQOBTLSVLYGGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 494.6, ALogP 4.97, HBA 8, HBD 1, PSA 89.68, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cccc(C#N)c2)c2cc3c(cc2O)OCO3)C1
InChIKey: AUAHNSUAWQMZBX-PLEWWHCXSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 437.5, ALogP 3.68, HBA 7, HBD 2, PSA 104.05, QED 0.75
Compound (SMILES): CC(=O)c1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1
InChIKey: AHYUDOYWJQRWKW-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 341.32, ALogP 1.77, HBA 8, HBD 1, PSA 107.45, QED 0.68
Compound (SMILES): CN(C)c1nccc(-c2cnc3cccnn23)n1
InChIKey: BTVWNIPNZGDZJV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 240.27, ALogP 1.25, HBA 6, HBD 0, PSA 59.21, QED 0.67
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C2CC2C)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: SUOLWQJQWDOGPH-LSZSVODISA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 673.1, ALogP 5.64, HBA 7, HBD 6, PSA 178.44, QED 0.1
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccc5cnccc5c4)n3c2)cc1)N1CCNCC1
InChIKey: LZWVSDSGWLASHL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 433.52, ALogP 4.26, HBA 5, HBD 1, PSA 62.53, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(N4CCNCC4)c3c2)cnc1Cl)c1ccccc1
InChIKey: QIWKQWGDKAHMQB-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)
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.98, ALogP 3.56, HBA 7, HBD 2, PSA 100.11, QED 0.42
Compound (SMILES): CCCCC1(c2cc(O)c3cc(Cc4cccnc4)c(=O)oc3c2)CCCC1
InChIKey: NMZCDKRUWMUUFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.48, ALogP 5.49, HBA 4, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): c1ccc(/N=C2\CC(c3ccccc3)N2c2ccccc2)cc1
InChIKey: PBTLGNOSLYSHDI-QURGRASLSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 298.39, ALogP 5.37, HBA 1, HBD 0, PSA 15.6, QED 0.63
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCCN)C(N)=O
InChIKey: UWECIGAYVDGPCF-DTXPUJKBSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 671.8, ALogP 1.14, HBA 7, HBD 10, PSA 254.33, QED 0.04
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(Br)ccnc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: KSCBSHLEWGZVON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type ABL1 (unknown origin) using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 533.46, ALogP 2.82, HBA 10, HBD 3, PSA 119.4, QED 0.42
Compound (SMILES): CNS(=O)(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: BWQGTMZASRLXOJ-SLDSERKVSA-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 = 45.37 nM (pChEMBL 7.340000152587891)
Descriptors: MW 551.83, ALogP 6.66, HBA 4, HBD 2, PSA 92.7, QED 0.4
Compound (SMILES): O=C(CCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: ZDVKCDTZLPGASQ-UDTMQTJVSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 780.93, ALogP 3.86, HBA 8, HBD 2, PSA 123.76, QED 0.44
Compound (SMILES): COC(=O)Nn1c(C[C@H]2CCC[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccccc2)n[nH]c1=O
InChIKey: BYQODIGIPBJPMT-PIPMEXSNSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of full length PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 120 mins followed by addition of ADP-Glo max reagent incubated for 40 mins
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 572.51, ALogP 5.63, HBA 6, HBD 2, PSA 98.24, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WUZNZQZEJJUMBN-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 538.47, ALogP 3.83, HBA 5, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@@H]1C[C@H](O)C(C)(C)O1
InChIKey: YHXSUSPTGLHIRR-UZFWGDPLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 422.95, ALogP 5.02, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCCO4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIKey: ZIEVFEZSDLFCCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 538.58, ALogP 4.62, HBA 8, HBD 2, PSA 117.06, QED 0.33
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2cccc3[nH]cnc23)cc1
InChIKey: XZZFFSLCSORXQR-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.51, ALogP 3.52, HBA 6, HBD 3, PSA 101.74, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: COKJMTQIZQACLZ-KGWWQTHJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human 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 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 1679.95
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5nc(C6(C)CC6)no5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: CQJOHSDQAQSRAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 472.48, ALogP 3.53, HBA 8, HBD 2, PSA 127.41, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSCCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: HBQKAJSPCGQOIR-VMAXLJRXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 13.28 nM (pChEMBL 7.880000114440918)
Descriptors: MW 3404.8
Compound (SMILES): CCC(=O)N1C[C@@H]2[C@H](C1)[C@H]2NC(=O)c1cc(C(=O)NC)c2c(c1)[C@H](c1ccccc1)CO2
InChIKey: HKEDLKDWRNQRLY-CUXKYVRBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.51, ALogP 2.17, HBA 4, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): CNc1cc(Oc2c(F)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ncn1
InChIKey: CQZHACPWDPHMKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.34, ALogP 5.25, HBA 5, HBD 3, PSA 88.17, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1
InChIKey: QAOTWRVLPPVMBM-SFHVURJKSA-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 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 483.57, ALogP 3.54, HBA 7, HBD 4, PSA 128.62, QED 0.3
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1N[C@H]1C[C@H](O)C1
InChIKey: ZLGMWRLHHPXYQS-JOCQHMNTSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.34, ALogP 2.91, HBA 6, HBD 3, PSA 93.86, QED 0.76
Compound (SMILES): O=C(c1ccccc1)c1c(C2CCN(Cc3ccccc3)CC2)oc2ccccc12
InChIKey: YVSAEODTAOQOGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 41270 nM (pChEMBL 4.380000114440918)
Descriptors: MW 395.5, ALogP 6.04, HBA 3, HBD 0, PSA 33.45, QED 0.39
Compound (SMILES): Oc1ccc(-n2cnc3cnc(Nc4cc(F)c(O)c(F)c4)nc32)cc1
InChIKey: REIKFAGJACMEBJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 355.3, ALogP 3.25, HBA 7, HBD 3, PSA 96.09, QED 0.49
Compound (SMILES): CCN(CCCCOc1ccc2c(c1)NC(=O)CC2)CC1CC1c1cc(F)ccc1OC
InChIKey: XMDWXYNACAUCTC-UHFFFAOYSA-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 = 322.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 440.56, ALogP 5, HBA 4, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): CCc1nnc2c3ccccc3n(CC(=O)Nc3cccc4ccccc34)c(=O)n12
InChIKey: GKNSYARWGKORDO-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF (unknown origin) by fluorometric assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 397.44, ALogP 3.4, HBA 6, HBD 1, PSA 81.29, QED 0.5
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C4CC4)c(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: GQNSPIKIMYIVCW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.9, ALogP 4.14, HBA 7, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCO)nc2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: SVZYRGYMQVGCOC-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 419.48, ALogP 3.16, HBA 6, HBD 3, PSA 92.71, QED 0.51
Compound (SMILES): O/N=C(/Nc1cccc(Oc2ccccc2)c1)c1ccc2occc2c1
InChIKey: KLRPZDBCEQACIG-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 344.37, ALogP 5.47, HBA 4, HBD 2, PSA 66.99, QED 0.22
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(C(C)(C)C)c2)C(=O)NC1=O
InChIKey: MAOXVNVCRNYZEO-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.42, ALogP 3.47, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3cccc(Br)c3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: QJTMDJNLFYUJPY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 554.89, ALogP 6.14, HBA 5, HBD 1, PSA 85.6, QED 0.34
Compound (SMILES): COc1cccc(Sc2ccc(C(=O)C3CCN(C(=O)c4cccc(O)c4)CC3)cc2)c1
InChIKey: QOXQXPKEMFRZPC-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 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 447.56, ALogP 5.29, HBA 5, HBD 1, PSA 66.84, QED 0.52
Compound (SMILES): Nc1ccc(-c2cnc3[nH]nc(C(=O)c4c(F)ccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)cc1
InChIKey: UPJZIJDYXTYCDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to wild-type human partial length BRAF (S429 to E741 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 519.53, ALogP 4.66, HBA 6, HBD 3, PSA 130.83, QED 0.21
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(OC)cc3)nc3ccccc23)n[nH]1
InChIKey: NCKMPKOAKXPZJM-AWEZNQCLSA-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 388.48, ALogP 4.84, HBA 6, HBD 3, PSA 87.75, QED 0.42
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC43CC3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: JSZFIXAMFNNRKS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 497.6, ALogP 3.61, HBA 9, HBD 2, PSA 101.1, QED 0.39
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CCC[C@H]1C[C@@H](Oc1cnccn1)C2
InChIKey: YWQNYVSVMHJZAQ-FICVDOATSA-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 377.47, ALogP 1.97, HBA 6, HBD 1, PSA 101.07, QED 0.87
Compound (SMILES): N[C@H]1CCCN(C(=O)c2ccc(-c3cn4c(-c5ccc6cnccc6c5)cnc4cn3)cc2)C1
InChIKey: CSOGCPCCVIPBIK-QHCPKHFHSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 448.53, ALogP 4.17, HBA 6, HBD 1, PSA 89.41, QED 0.45
Compound (SMILES): O=C(NCc1ccc(CNc2ncc(F)cn2)cc1)c1ccc2nncn2c1
InChIKey: JZMQONSLCVIHLI-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 377.38, ALogP 2.2, HBA 7, HBD 2, PSA 97.1, QED 0.53
Compound (SMILES): CCCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC
InChIKey: IJKCMXOYXRJELY-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 0.688 nM (pChEMBL 9.15999984741211)
Descriptors: MW 354.88, ALogP 3.22, HBA 4, HBD 2, PSA 61.8, QED 0.79
Compound (SMILES): CN1CCC(CC(=O)Nc2cc(Oc3ccc(NC(=O)c4cn(C5CC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)ccn2)CC1
InChIKey: BSBDXSGQMHVOLT-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 630.65, ALogP 4.72, HBA 9, HBD 2, PSA 127.56, QED 0.27
Compound (SMILES): Nc1nc2c(ncn2C[C@H]2CCCN2CCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+]
InChIKey: YDZNNBWOGALEMI-YCBDHFTFSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by Hanes-plot based method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.3, ALogP -0.66, HBA 7, HBD 4, PSA 150.36, QED 0.52
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: BQXHZUBTOAWXEA-KQQMQGIYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 795.94, ALogP 3.21, HBA 6, HBD 9, PSA 237.18, QED 0.04
Compound (SMILES): Cn1cccc1-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1
InChIKey: PBUIDECYWOLPBK-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 344.85, ALogP 2.85, HBA 4, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC(OCc3ccc(C(F)(F)F)cc3Cl)C1)C2
InChIKey: NHELBEOECMDYMQ-OYHSWFHJSA-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 418.8, ALogP 2.97, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N4CCC(CC(=O)O)CC4)CC3)cc12
InChIKey: DSWFCORIUYZGGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-labeled substrate measured after 1.5 hrs by TR-FRET LANCE method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 463.55, ALogP 5.5, HBA 4, HBD 2, PSA 78.45, QED 0.5
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CCOC4)C3)ncnc21
InChIKey: RZZLAGDYVILJDI-WMCAAGNKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 422.49, ALogP 1.66, HBA 9, HBD 1, PSA 110.95, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3ccc(C(F)(F)F)cc3)CCS2(=O)=O)cc1
InChIKey: WUJAPGVYEWBNIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 477.53, ALogP 2, HBA 5, HBD 1, PSA 100.78, QED 0.69
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(CC3)COC(c3c(-c5c(Cl)cccc5Cl)noc3C3CC3)O4)sc2c1
InChIKey: LIISZMRTGKWIFN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 590.46, ALogP 7.06, HBA 8, HBD 1, PSA 97.92, QED 0.26
Compound (SMILES): C[C@H](NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1)C(=O)O
InChIKey: NZAPVCSHDSYLPM-AWEZNQCLSA-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 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 495.99, ALogP 5.69, HBA 7, HBD 3, PSA 92.71, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5F)cc4)[nH]c23)C1
InChIKey: YYDARSRMNDXASZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 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 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 459.48, ALogP 3.86, HBA 5, HBD 2, PSA 105.72, QED 0.43
Compound (SMILES): O=C1CCCC2=C1C(c1ccncc1)C1=C(N2)c2ccccc2C1=O
InChIKey: NETMGMZZMXIDFJ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 328.37, ALogP 3.38, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): Cc1cc(F)ccc1-c1cc2cc(CCC(=O)O)ccc2n1C
InChIKey: JTTKCHJAWAGQHR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 311.36, ALogP 4.31, HBA 2, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(CC(=O)N(C)C)cc(=O)n(C3CC3)c12
InChIKey: CSWKARXVIRZSQK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG after 60 mins by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.54, ALogP 2.73, HBA 5, HBD 1, PSA 71.57, QED 0.8
Compound (SMILES): CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: AOZDPSPDZPRLTR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 423.53, ALogP 2.97, HBA 7, HBD 2, PSA 105.95, QED 0.57
Compound (SMILES): CC(=O)N1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)csc4Cl)s3)nc(C)n2)CC1
InChIKey: RIJYZTZQMRSSEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.03, ALogP 3.93, HBA 9, HBD 2, PSA 103.35, QED 0.56
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
InChIKey: TXZMWPLDBUVFLW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 565.6, ALogP 4.7, HBA 7, HBD 2, PSA 94.87, QED 0.34
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccnnc2)c2nc(CC3CCCO3)nn12
InChIKey: WXYARKYAYUTGKX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 83.87 nM (pChEMBL 7.079999923706055)
Descriptors: MW 373.42, ALogP 2.55, HBA 8, HBD 1, PSA 104.11, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)cnc1F
InChIKey: KEKDSRDEIVDHBR-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 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 363.4, ALogP 3.68, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCc3ccc(C(C)(C)C)cc3)c2C1=O
InChIKey: NLVBVBAVUCSWGA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 265.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 594.71, ALogP 4.61, HBA 6, HBD 2, PSA 111.81, QED 0.32
Compound (SMILES): COc1cccc(S(=O)(=O)NC(=O)C(C)(C)Oc2cccc(N3CCC[C@H](C(=O)N(Cc4ccc(-c5cccs5)cc4)C4CC4)C3)c2)c1
InChIKey: CIYWDPWPTADONG-NDEPHWFRSA-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 687.88, ALogP 6.49, HBA 8, HBD 1, PSA 105.25, QED 0.18
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cn5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: JQCKJNBWROPCAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK Enzyme: Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; developed in-house) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT. 5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27° C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorilation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel. Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 483.55, ALogP 4.79, HBA 6, HBD 2, PSA 101.38, QED 0.37
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccn3)cc2)c(C(N)=O)n1N
InChIKey: YHNFAXONRPKPAO-DEOSSOPVSA-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 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 565.61, ALogP 3.89, HBA 7, HBD 3, PSA 149.23, QED 0.24
Compound (SMILES): CNCCC(Oc1ccccc1)c1ccccc1
InChIKey: DMOUAPYFRKLFHO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 241.33, ALogP 3.42, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc3cc(Cl)ccc23)n[nH]1
InChIKey: YTBGGCBICFJBOB-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 410.88, ALogP 5.62, HBA 5, HBD 3, PSA 78.52, QED 0.38
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: FBYGOUASLQXVTN-IAAPYCHFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.64, ALogP 6.24, HBA 4, HBD 3, PSA 69.92, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(F)c(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: XWOKEWFHMVWEMQ-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 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 426.47, ALogP 3.38, HBA 7, HBD 0, PSA 86.45, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1cccc(-c2n[nH]c3cc(F)ccc23)c1
InChIKey: CZMAIXRWZGPJTJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.3, ALogP 5.48, HBA 3, HBD 2, PSA 74.85, QED 0.45
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5scnc5c4)n3)cc2oc1=O
InChIKey: LYOLNHKDMHEZFX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 499.55, ALogP 4.64, HBA 10, HBD 1, PSA 110.45, QED 0.27
Compound (SMILES): CCCN(C(=O)c1cc2cc([N+](=O)[O-])c(O)c(O)c2oc1=O)[C@@H]1CCc2nc(N)sc2C1
InChIKey: WKMABLLOAGMBGU-SNVBAGLBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 460.47, ALogP 2.56, HBA 10, HBD 3, PSA 173.03, QED 0.22
Compound (SMILES): COc1ccc(/C=C/c2coc3cc(OC)ccc3c2=O)cc1
InChIKey: SRSAWTYVETXNTF-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 308.33, ALogP 3.98, HBA 4, HBD 0, PSA 48.67, QED 0.73
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCN(CCN)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: JYUDCPVPDKIANM-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of TAF1 bromodomain 2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.51, ALogP 2.44, HBA 6, HBD 3, PSA 99.93, QED 0.62
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C3CCNCC3)cc2)cc1
InChIKey: XPRPUYPHFSOOMP-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 457.62, ALogP 4.11, HBA 6, HBD 3, PSA 85.09, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1cccc(C(=O)O)c1
InChIKey: PMLUOSPYABXKTL-ZEOIWUETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 661.82, ALogP 2.2, HBA 9, HBD 8, PSA 220.18, QED 0.1
Compound (SMILES): COc1cc(C=O)ccc1OCc1cn(Cc2cc(=O)c(O)co2)nn1
InChIKey: JJWIGDFPKAIJJZ-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 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.32, ALogP 1.39, HBA 9, HBD 1, PSA 116.68, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: QANOFYFCGTYFSE-DWKCJSFCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by biofilm interference assay
Measurement: Kd = 98300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 629.56, ALogP -2.1, HBA 9, HBD 8, PSA 274.99, QED 0.1