lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(-c2ccc(OCCCCCCNCCNc3ccc([N+](=O)[O-])c4nonc34)cc2)o1)C(=O)O
InChIKey: TWPXTGCZPCWJLY-NRFANRHFSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Binding affinity to N-terminal Nluc-tagged human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells using assessed as dissociation constant incubated with for 30 mins by NanoBRET assay
Measurement: Kd = 990 nM (pChEMBL 6)
Descriptors: MW 624.61, ALogP 3.69, HBA 12, HBD 5, PSA 232.19, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: UTJPQLJYANJIHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 470.38, ALogP 2.81, HBA 4, HBD 2, PSA 109.57, QED 0.7
Compound (SMILES): O=C1NC(NC23CC4CC(CC(F)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QIYXLIZWXGGKOO-XRVIQIRUSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.49, ALogP 3.77, HBA 5, HBD 2, PSA 66.38, QED 0.76
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cccc(O)c3)nc2)c1=O
InChIKey: INWUKXYXDMWFMK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.31, ALogP 0.76, HBA 7, HBD 1, PSA 90.01, QED 0.77
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(N)=O)c(OC)c2)cn1
InChIKey: WDNAXOPVZIEECR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 391.43, ALogP 3.03, HBA 7, HBD 1, PSA 97.19, QED 0.54
Compound (SMILES): COc1cccc(-n2nc(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)c1
InChIKey: ZZJLEHFHCWNROI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 492.56, ALogP 2.95, HBA 7, HBD 3, PSA 141.23, QED 0.35
Compound (SMILES): COc1cncc(-c2ccc(C#N)c(F)c2)n1
InChIKey: PKNCIRBNQMQLQC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 229.21, ALogP 2.16, HBA 4, HBD 0, PSA 58.8, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccc(F)cc2-c2ccccc2)CC1
InChIKey: SNZALFBBQUAUPG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D3 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): CN1CCC(N(CCCO)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: UEXVZRHEPCWKQS-CMCWBKRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 514.59, ALogP -0.66, HBA 12, HBD 4, PSA 168.02, QED 0.32
Compound (SMILES): O=C(NCCc1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: XZVQSLDPLJHGJF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.62, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIKey: SQUFFUIKKHIUPN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 403.42, ALogP 3.79, HBA 7, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): N#Cc1ccc2c(c1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H](C(N)=O)CS2
InChIKey: JOWUFLPXVQKTNW-XJZSZEIDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of sCy5-MT-I from human MC3R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 874, ALogP 0.38, HBA 10, HBD 11, PSA 318.75, QED 0.05
Compound (SMILES): CN(Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2ccccc12)C(=O)CCl
InChIKey: HFIXCQZNBIBHKU-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Inhibition of His-tagged TEAD3 (unknown origin) preincubated for 0.5 to 4 hrs followed by biotinylated lipid pocket probe addition and measured after 60 min by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.78, ALogP 4.12, HBA 4, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1O
InChIKey: PXXJMRSTMBBDNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncoc2c1
InChIKey: BUDHVVXPBGMAPV-FMQZQXMHSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.43, ALogP 3.21, HBA 5, HBD 2, PSA 79.52, QED 0.8
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(C(=O)Nc4ccccc4N)cc3)ncc2Cl)c1
InChIKey: HOOYZXBJNALUAR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 BD1 (unknown origin) using H4KAc as substrate incubated for 30 mins by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.09, ALogP 5.53, HBA 8, HBD 5, PSA 151.13, QED 0.17
Compound (SMILES): O=C1NC(N[C@H]2CCC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-JRMKUJCASA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): CCCCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: MKQRTTAPDSDCPH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.57, ALogP 3.74, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): N#Cc1cccc(CNC23CC4CC(CC(NCC(=O)N5Cc6ccccc6C5)(C4)C2)C3)c1
InChIKey: CVOYBSATKUKQRO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.59, ALogP 3.87, HBA 4, HBD 2, PSA 68.16, QED 0.72
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NC(C)(C)C)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: DEXMHPPNXPZZKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 101.42 nM (pChEMBL 6.989999771118164)
Descriptors: MW 528.05, ALogP 5.87, HBA 7, HBD 2, PSA 97.84, QED 0.34
Compound (SMILES): CCCCC1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: IOUDYANDPDXEAG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma (182 to 505 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 521.51, ALogP 7.48, HBA 5, HBD 1, PSA 62.66, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: IFIOCBLERUAAFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 480.64, ALogP 2.12, HBA 7, HBD 2, PSA 104.97, QED 0.61
Compound (SMILES): Fc1ccc(-n2cc(COc3nccc(N4CC(F)C4)n3)nn2)cc1OC(F)F
InChIKey: KVKDWYWBOKOSHV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.33, ALogP 2.53, HBA 8, HBD 0, PSA 78.19, QED 0.55
Compound (SMILES): CNC(=O)Oc1cc(F)c2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1
InChIKey: CWLAIOPWFOOJHQ-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 579.64, ALogP 5.31, HBA 8, HBD 2, PSA 114.27, QED 0.28
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(F)cc(F)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: LARDAUCPJGBKQE-GRXQJBFDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 471.42, ALogP 0.95, HBA 10, HBD 4, PSA 153.34, QED 0.34
Compound (SMILES): CC(C)C[C@@H](CF)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: FIVWKNZKXNNFCW-JVXNRYDGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.43, ALogP 3.1, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): CCOc1cccc2cc(CNCC[C@H]3CC[C@H](NC(=O)N4CCCC4)CC3)oc12
InChIKey: KUESZLYKNLHINT-KESTWPANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.56, ALogP 4.68, HBA 4, HBD 2, PSA 66.74, QED 0.62
Compound (SMILES): CCCCC(=O)N(CCCC)Cc1ccc(C(=O)NO)cc1
InChIKey: RUZXVBRXLWFADZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged human recombinant HDAC2 (1 to 488 residues) expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 306.41, ALogP 3.12, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C[C@H](C)[C@H](C)C(=O)O1
InChIKey: XPUHRVWZXYYOML-VMGDNSSASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 546.66, ALogP 2.23, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2csc(NC(=O)CSc3nc4nccnc4c(=O)n3CCc3ccccc3)n2)c1
InChIKey: ZQUVBPXCXCKORU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PI3KC2beta (unknown origin) using PI lipid kinase as substrate in the presence of 10 uM ATP by Adapta universal kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.72, ALogP 3.66, HBA 11, HBD 2, PSA 148.83, QED 0.18
Compound (SMILES): O=C(O)C1(c2ccc(-c3cc(Cl)cc(Cl)c3)c(F)c2)CC1
InChIKey: DFJGLZRYGZSQOR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 325.17, ALogP 4.92, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3cccc(Cl)c32)cc1
InChIKey: OWMZGLVMABQUAQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cells using RHKAcKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 345.74, ALogP 1.51, HBA 5, HBD 3, PSA 104.19, QED 0.49
Compound (SMILES): C[C@@H]1CC[C@@H]([C@](C)(O)CNCCCCc2ccccc2)[C@H](O)C1
InChIKey: UGJMLKYDYHMDDP-VBSBHUPXSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 319.49, ALogP 3.15, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCCC)c3CN1CC2
InChIKey: MCNXDINEERCWGB-IBGZPJMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed as inhibition constant
Measurement: Ki = 2618 nM (pChEMBL 5.579999923706055)
Descriptors: MW 383.49, ALogP 4.33, HBA 5, HBD 2, PSA 62.16, QED 0.78
Compound (SMILES): CN(CCOCCn1c2ccccc2c2ccccc21)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: ZPHJCXAVMJWFRY-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 476.6, ALogP 3.92, HBA 5, HBD 2, PSA 72.52, QED 0.3
Compound (SMILES): O=c1ccc2ccc(OCCCCNCc3cc4ccccc4o3)cc2[nH]1
InChIKey: WPXGRVDCIOTDGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 362.43, ALogP 4.22, HBA 4, HBD 2, PSA 67.26, QED 0.46
Compound (SMILES): Fc1ccc(-n2cc(COc3ncc(N4CCC4)cn3)nn2)cc1OC(F)F
InChIKey: LYTXTYPRIVRMHZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of 3-(3H) 1-(azetidin-1-yl)-2-(6- (4-fluoro-3-methyl-phenyl)pyrrolo-(3,2-6) pyridin-1yl)ethanone from GluN2B receptor in rat cortical membrane assessed as inhibition constant incubated for 2 hrs under shaking condition by liquid scintillator counter analysis
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 392.34, ALogP 2.59, HBA 8, HBD 0, PSA 78.19, QED 0.61
Compound (SMILES): CC1(CNc2ncc(-c3ccncc3)c(-c3cccs3)n2)CCOC1
InChIKey: ICJLXOLQDZZOEN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation by measuring equilibrium dissociation constant incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.46, ALogP 4.11, HBA 6, HBD 1, PSA 59.93, QED 0.75
Compound (SMILES): C[C@](O)(Cn1ncc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: PHHGVQKXKSITHY-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F876L mutant (unknown origin) expressed in COS cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 406.34, ALogP 3.46, HBA 5, HBD 2, PSA 90.94, QED 0.65
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCN(S(=O)(=O)C2CCCCC2)C3)ncc1C(F)(F)F
InChIKey: FHEWUAUHLOUTNY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 28.98 nM (pChEMBL 7.539999961853027)
Descriptors: MW 512.6, ALogP 4.02, HBA 7, HBD 3, PSA 113.24, QED 0.46
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3F)c12
InChIKey: CPEZUHMSPRSWDE-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.58, ALogP 2.83, HBA 9, HBD 4, PSA 123.14, QED 0.34
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc2scnc2c1
InChIKey: GKPJRLZYUBSWJX-NEKDWFFYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 749.8, ALogP 5.39, HBA 8, HBD 3, PSA 160.45, QED 0.18
Compound (SMILES): C[C@@H](Oc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1CCCN2C1C2CNC1C2)[C@H]1CCCN1C
InChIKey: YWVBJHILWIKATN-QSVFGRIBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human HPAF-II cells assessed as reduction in ERK phosphorylation by Western blot analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 605.76, ALogP 6.33, HBA 7, HBD 2, PSA 84.65, QED 0.25
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)/C=C/n1cc(F)c(=O)[nH]c1=O
InChIKey: IPZIOOTYPWTOTO-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human A-431 cells incubated for 4 hr by Western blot analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 501.83, ALogP 3.24, HBA 9, HBD 2, PSA 128.2, QED 0.23
Compound (SMILES): Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: CCSMRAGPBNANSC-KRWDZBQOSA-N
Target: Serine hydroxymethyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P34896
Assay: Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 469.5, ALogP 1.77, HBA 7, HBD 5, PSA 180.4, QED 0.25
Compound (SMILES): [O-][n+]1cccc(CCOC2CCc3ccccc32)c1
InChIKey: JYKYRFANYAYBKQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 255.32, ALogP 2.57, HBA 2, HBD 0, PSA 36.17, QED 0.62
Compound (SMILES): O=C(CNC12CC3CC(C1)CC(NC(=O)C14CC5CC(CC(C5)C1)C4)(C3)C2)N1Cc2ccccc2C1
InChIKey: SMHKZCGIWWLLMY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.69, ALogP 4.54, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)C(=O)NCCCCCCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: ZWYZLHQIBDNFFL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 669.71, ALogP 6.67, HBA 8, HBD 2, PSA 115.44, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2cc(N)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HGBJQFBJSTUQOF-VLGXOXMCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of sCy5-MT-I from human MC1R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 864.01, ALogP 0.09, HBA 10, HBD 12, PSA 320.98, QED 0.04
Compound (SMILES): CNC(=O)[C@@]1(N)CCCN(c2cnc(-c3cccc(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
InChIKey: IPRSLMKMBHEPBF-XMMPIXPASA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: LC-MS/MS-Based NSD2 Enzymatic Assay: This assay employed LC-MS/MS technology to monitor the SAH production from the NSD2 enzymatic reaction. The enzymatic reaction was performed in white proxiplate plus 384-well microplate (Perkin Elmer). The reaction mixture (10 μL) were composed of 8 nM NSD2 [1-1365], 1 M SAM (USB, 10601) and 400 nM nucleosome (purified from mouse liver) in reaction buffer (20 mM Tris-HCl, pH at 8.0, 0.01% Tween 20, 10 mM MgCl2, 50 mM NaCl, 1 mM DTT, 1 mM TCEP (pH7.5)). After 90 min incubation at room temperature, 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH was added to stop the reaction.For the inhibition assay, compound solutions were transferred into the wells by Mosquito (TTP LabTech). The inhibition assays were carried out by preincubating various concentrations of the inhibitor with 5 uL reaction mixture containing 16 nM NSD2 [1-1365] and 2 uM SAM (USB, 10601) in reaction buffer. After 20 min preincubation, 5 uL solution containing 800 nM nucleosome (purified from mouse liver) in reaction buffer was added to initiate the reaction. The reaction was stopped by 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH after 90 min.The SAH production from the enzymatic assays were monitored by LC-MS/MS on an API 4000 triple quadrupole mass spec with Turbolon Spray (Applied Biosystem) coupled with Prominenece UFLC(Shimazu). Liquid chromatography was performed on a Chromolith FastGradient HPLC column (RP-18e, 25-2 mm, from Merck) at a flow rate of 0.8 ml/min. The column was connected directly to the turbo ion electrospray operating in the positive-ion mode. Mobile phase A is 0.1% FA and 2% methanol in water and mobile phase B is 0.1% FA in ACN. Injection volume was 3 μl and the autosampler was kept at 4 degree. SAH and d4-SAH were simultaneously monitored. Data were acquired and processed by Analyst software.To quantify the formed SAH, d4-SAH was added as internal standard (IS). A series of SAH (Sigma, A9384) solution at varying concentration (1-500 nM in reaction buffer) was mixed with quenching solution mentioned above. Then LC-MS/MS was carried out on API 4000 LC/MS/MS system to detect both SAH and d4-SAH. The plot of SAH peak area/IS peak area vs SAH concentration was used to generate the normalization factor of SAH. The SAH production from real enzymatic reaction was derived from the standard curve of SAH. The down-limit of our system for the detection of SAH is around 1-2 nM, and the linear range can reach up to 500 nM.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 475.53, ALogP 1.7, HBA 9, HBD 3, PSA 140.87, QED 0.4
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NC4CCCC4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: QNDAYXSCYXLLNB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 5.82 nM (pChEMBL 8.229999542236328)
Descriptors: MW 540.06, ALogP 6.01, HBA 7, HBD 2, PSA 97.84, QED 0.3
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2ncnc3sccc23)cc1
InChIKey: GEXVCWZVDXFFAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of ePL-tagged wild type human PI5P4Kalpha in human HEK293 cells incubated for 60 mins at 38 degreeC followed by 3 mins incubation at 46 degreeC and 3 mins at room temperature and measured after 60 mins by InCell Pulse thermal stabilization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 334.43, ALogP 2.69, HBA 6, HBD 1, PSA 75.19, QED 0.79
Compound (SMILES): Cc1cccc(F)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1NC1CC1
InChIKey: RNOMITWCSRHRKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 493.56, ALogP 4.39, HBA 7, HBD 3, PSA 85.42, QED 0.45
Compound (SMILES): COc1cccc(-n2nc(NC(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)nc2-c2ccccc2)c1
InChIKey: XQWQFSXGSTZKRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.53, ALogP 3.54, HBA 7, HBD 3, PSA 141.23, QED 0.39
Compound (SMILES): Cl.Cl.NCC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: KQTVDEOSKNCLFA-FVNMCKKKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 363.45, ALogP 2.41, HBA 6, HBD 3, PSA 92.4, QED 0.62
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cn[nH]c2)cc(C(F)(F)F)c1C#N
InChIKey: HOBMXNSHZYRGAC-QMMMGPOBSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 307.28, ALogP 2.96, HBA 4, HBD 1, PSA 68.6, QED 0.93
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC4(CCN(C(=O)CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)cc2F)N1CC(F)F
InChIKey: RASJDLFEGKXLIV-LQFKIQTBSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes preincubated for 5 mins in presence substrate followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 854.91, ALogP 5.07, HBA 9, HBD 2, PSA 142.26, QED 0.19
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(OC)c(C#N)c2)[C@@H](O)[C@H]1O
InChIKey: ZTSMMYJPTKWLLM-NVQRDWNXSA-N
Target: mRNA cap guanine-N(7) methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O43148
Assay: Inhibition of N-terminal 6His-tagged human RNMT activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 56166 nM (pChEMBL 4.25)
Descriptors: MW 475.49, ALogP -0.65, HBA 12, HBD 4, PSA 184.51, QED 0.34
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@H]4CCN(Cc5ccc(C#N)cc5)C[C@@H]4F)cn3)CC2)cc1
InChIKey: LEUSDRGCPVXECX-VMPREFPWSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 583.66, ALogP 4.04, HBA 7, HBD 1, PSA 115.63, QED 0.4
Compound (SMILES): COc1cc(COC(=O)n2ncc3cc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cnc32)c([N+](=O)[O-])cc1OC
InChIKey: CNACGENUHFPUCA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 625.02, ALogP 5.06, HBA 12, HBD 1, PSA 177.67, QED 0.13
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(C(=O)NC6CC6)c5)cc24)CCCCC3)C1
InChIKey: YIZDTQHXIMTEOM-FYZYNONXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 5573 nM (pChEMBL 5.25)
Descriptors: MW 441.58, ALogP 4, HBA 5, HBD 2, PSA 84.14, QED 0.6
Compound (SMILES): CNc1ncc2cc(-c3cc(Br)ccc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QHGBYRNKDSLEHW-YGUOUDRMSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length NanoLuc fused SIK3 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.75, ALogP 2.62, HBA 8, HBD 2, PSA 104.29, QED 0.59
Compound (SMILES): Cc1ccc(NCCC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3oc12
InChIKey: PLFDOJBDYAWUKJ-DENIHFKCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 404.55, ALogP 5.71, HBA 4, HBD 1, PSA 45.48, QED 0.44
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)cc(C)c1N1CCC2(CCS(=O)(=O)CC2)C1
InChIKey: SUGCEZPYEXSKJD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.61, ALogP 4.47, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(C(=S)SCC(=O)Nc3nc4ccc(S(N)(=O)=O)cc4s3)CC2)cc1
InChIKey: DLIQSOMUXNBLBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 537.71, ALogP 2.73, HBA 9, HBD 2, PSA 117.86, QED 0.46
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: PIBOSMWVYTUUIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 553.02, ALogP 5.89, HBA 9, HBD 2, PSA 123.87, QED 0.23
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3=CC4(CNC4)C3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: MCHDJAGBMLLHOF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from mouse P2Y14R stably expressed in human HEK293 cells by flow cytometry
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.51, ALogP 7.27, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc(C(=O)O)c1
InChIKey: MDVFJSDGXRDOQF-LPYMAVHISA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human ACP1 using pNPP as substrate preincubated with compound for 10 mins followed by substrate addition and measured by absorbance based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.5, ALogP 4.37, HBA 5, HBD 2, PSA 105.17, QED 0.37
Compound (SMILES): CN(C)CC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: RDXUXJLQXOFAJG-YVLHZVERSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 391.5, ALogP 3.02, HBA 6, HBD 2, PSA 69.62, QED 0.66
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSCc2ccc(cc2)CSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JMRIMSSEQZMFML-MBQLAUTMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at eYFP/RLuc-tagged GHSR1a (unknown origin) transfected in HEK293 cells assessed as beta-arrestin 2 recruitment incubated for 20 mins by BRET assay
Measurement: EC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 2563.95
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(C4CCCC4)n3n2)CC1
InChIKey: KVWXGYPTSLXJAH-AQYVVDRMSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.71, ALogP 4.6, HBA 8, HBD 3, PSA 117.65, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: PPWJHBUYVAYYHW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) by FRET assay
Measurement: IC50 = 280.33 nM (pChEMBL 6.550000190734863)
Descriptors: MW 453.55, ALogP 4.58, HBA 5, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1-c1cnn(CCC#N)c1
InChIKey: VYUZMRQDNWEZOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 308.35, ALogP 2.04, HBA 8, HBD 1, PSA 97.24, QED 0.77
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2)c(F)c1
InChIKey: LOFDEQUBUKAINK-MDZDMXLPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 10 mins by fluorometric assay
Measurement: IC50 = 7263 nM (pChEMBL 5.139999866485596)
Descriptors: MW 400.46, ALogP 4.52, HBA 5, HBD 0, PSA 52.71, QED 0.34
Compound (SMILES): O=C1CCC(c2ccccc2)C(=O)N1
InChIKey: KAKZYGLQCHMNGS-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 189.21, ALogP 1.21, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=c1cc(-c2ccccc2)nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n12
InChIKey: OOAHQJLYDSAULT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 JH2
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 355.32, ALogP 4.38, HBA 3, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCOCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: PMORXRXVZXFAED-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 584.06, ALogP 5.74, HBA 7, HBD 1, PSA 75.13, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: AHOBZZXGBKQKSE-WJOKGBTCSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 (21 to 467 residues) expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.93, ALogP 9.35, HBA 7, HBD 1, PSA 113.6, QED 0.11
Compound (SMILES): [2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C3CC3)cc12)C(=O)O
InChIKey: QOCJESKTFDEJKQ-ZWGOZCLVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 399.47, ALogP 3.78, HBA 5, HBD 1, PSA 85.6, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccc4c(c3)OCO4)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: QEPZQARHHYAPAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 150.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 528.57, ALogP 1.79, HBA 8, HBD 3, PSA 171.12, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC2CCC2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
InChIKey: ALZYGOCWUAGMMY-BRNADKDGSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to 6x-His-TEV-tagged human MDMX (15 to 111 residues) assessed as inhibition constant by SPR analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1616.92
Compound (SMILES): CC(C)(Oc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1)C(=O)O
InChIKey: VMTYJQKZZUYIGU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from FABP1 (unknown origin) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 538.43, ALogP 8.01, HBA 5, HBD 1, PSA 81.79, QED 0.23
Compound (SMILES): NCCCCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: CWNKYAFNINPPRM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.59, ALogP 2.67, HBA 5, HBD 3, PSA 96.69, QED 0.54
Compound (SMILES): COc1cccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(S(N)(=O)=O)cc4)CC3)CC2)c1
InChIKey: CGYVNNMDBLVCOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 486.59, ALogP 1.54, HBA 6, HBD 1, PSA 113.25, QED 0.69
Compound (SMILES): Cc1cnc2nc1-c1cccc(c1)COC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: ZLRQBYKTDVAMPK-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 486.62, ALogP 5.27, HBA 7, HBD 1, PSA 68.74, QED 0.5
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)csc1OCc1ccc(CN)cc1
InChIKey: RMINZFWSLOOUSR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction in human Jurkat T cells cocultured with artificial antigen presenting cells assessed as increase in TCR-mediated Jurkat T cells activation by measuring increase in luciferase signal incubated for 6 hrs by Bio-Glo reagent based luciferase assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 338.41, ALogP 4.46, HBA 4, HBD 1, PSA 59.04, QED 0.75
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3ccc(C(F)(F)F)nc3Cl)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: LBCNPILPPQLOKG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to human recombinant NLRP3 (1 to 1036 residues) by surface plasmon resonance analysis
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 529.33, ALogP 5.65, HBA 9, HBD 0, PSA 91.11, QED 0.28