lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1OC(=O)N(c2ccc(C#N)c(Cl)c2)[C@H]1[C@H](O)C(F)(F)F
InChIKey: GHAJKXVXLNSRDU-PFZYVWIYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10E-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10E-5M to 10E-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2x AR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 334.68, ALogP 2.85, HBA 4, HBD 1, PSA 73.56, QED 0.9
Compound (SMILES): CN1CCC(CN(C)Cc2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1
InChIKey: OMKVIACUQYBDSS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 1489 nM (pChEMBL 5.829999923706055)
Descriptors: MW 398.53, ALogP 2.76, HBA 4, HBD 1, PSA 52.23, QED 0.81
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(C#N)c2c(=O)n1-c1cccnc1
InChIKey: HENKFIPJQUWTAC-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Time-Resolved Fluorescence Resonance Energy transfer (TR-FRET) Assay: Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were purchased from Millipore. PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2× Km ATP (75-500 μM), 2 μM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoforms: PI3Kα, PI3Kβ, and PI3Kδ between 25 and 50 pM, and PI3Kγ at 2 nM. After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 10lps delay and 500 μs read window).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.43, ALogP 1.65, HBA 11, HBD 3, PSA 185.21, QED 0.43
Compound (SMILES): COc1cc(-c2ccccc2Cl)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIKey: LNQJPROXXJARPO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Nav1.7 In Vitro PX Assay: HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to -10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 525.95, ALogP 5.25, HBA 7, HBD 1, PSA 103.43, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(=O)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: NKKNGELLXVETMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 489.4, ALogP 4.14, HBA 7, HBD 0, PSA 59.83, QED 0.44
Compound (SMILES): Cn1cc(N2C(=O)c3nc(Nc4ccccc4)ncc3C2(C)C)cn1
InChIKey: YPECJLXVOHVFQQ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in HEK293T cells coexpressing tau protein assessed as reduction in tau phosphorylation at Ser262 residues by AlphaLisa assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.85, HBA 6, HBD 1, PSA 75.94, QED 0.8
Compound (SMILES): Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCCC=CCCO2
InChIKey: ZVYLYYBRLJOHMS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of Lys-plasmin (unknown origin) using Tosyl-Gly-Pro-Lys-4-nitranilide as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 527.63, ALogP 3.89, HBA 9, HBD 2, PSA 122.11, QED 0.38
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)nc2)c1
InChIKey: GKBPGYZQAFOWNL-BWDMCYIDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.51, ALogP 5.93, HBA 4, HBD 1, PSA 68.65, QED 0.49
Compound (SMILES): CC1(C)C(=O)N(C2CCCCC2)c2nc(Nc3ccccc3)ncc21
InChIKey: FEUYQCFUSRLTRF-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in HEK293T cells coexpressing tau protein assessed as reduction in tau phosphorylation at Ser262 residues by AlphaLisa assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 336.44, ALogP 4.18, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): O=C(O)c1ccc(CNCc2cc3cccc(-c4ccc5ccccc5c4)c3s2)cc1
InChIKey: JUYVBCATYWASPM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.54, ALogP 6.71, HBA 3, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): COc1cc(OC)c([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: PINVBIOHURQBSS-SFTDATJTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 474.56, ALogP 3.29, HBA 7, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): O=C(O)CCNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1
InChIKey: JGCAWTYGXUDFDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 361.47, ALogP 5.29, HBA 3, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): COc1ccc2cc(-c3ccncc3)[nH]c2n1
InChIKey: IULZFQDVDXUMFO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)nc2)c1
InChIKey: NKFHWFKTJZPFPV-WBNPGJJWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): N#Cc1cc2ccncc2c2[nH]c3ccccc3c12
InChIKey: LKROTCXRJRCMTD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)CCl)n3)cc2)CC1
InChIKey: NQUKOQARFOAHTI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.39, ALogP 4.6, HBA 7, HBD 2, PSA 82.62, QED 0.47
Compound (SMILES): O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: MUMOGPKSBMJVAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 93900 nM (pChEMBL 4.03000020980835)
Descriptors: MW 459.46, ALogP 4.45, HBA 7, HBD 2, PSA 139.77, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCCCC(=O)NO)cc2)cc1
InChIKey: JTIHASXXLJXMQA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 538.59, ALogP 4.99, HBA 6, HBD 3, PSA 113.32, QED 0.17
Compound (SMILES): CN(CCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1
InChIKey: AFWXZBBWSCOFSI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 6221 nM (pChEMBL 5.210000038146973)
Descriptors: MW 516.71, ALogP 4.91, HBA 6, HBD 0, PSA 48.79, QED 0.28
Compound (SMILES): CN(C)CCN(C)c1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: BRCHSRCZNYQTCR-MFKUBSTISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 464.56, ALogP 1.73, HBA 9, HBD 0, PSA 121.1, QED 0.37
Compound (SMILES): CCCc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(SC)cc3)n2)cc1
InChIKey: RIYJGRWEXRVZGL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins followed by pheophorbide A addition measured after 2 hrs by flow cytometry
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 429.55, ALogP 5.26, HBA 6, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4cccc(Br)c4)n3n2)cc1
InChIKey: HJVXJIWHTZJQSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 435.33, ALogP 3.53, HBA 6, HBD 1, PSA 90.35, QED 0.53
Compound (SMILES): O=c1c2ccccc2c(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: MBONXCLAMMNLIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 567.45, ALogP 6.62, HBA 7, HBD 0, PSA 73.39, QED 0.21
Compound (SMILES): COc1cncc(/C=C(\C#N)c2c[nH]c3ccc(OC)cc23)c1
InChIKey: STQBPXCDUFKVOP-WLRTZDKTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 3.64, HBA 4, HBD 1, PSA 70.93, QED 0.75
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3ccc4c(c3)OCO4)c2s1
InChIKey: DZZJBUMZZFFKTR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 369.44, ALogP 4.25, HBA 5, HBD 2, PSA 67.79, QED 0.61
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1c(F)cccc1F
InChIKey: JCSJNNBJTFWLCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc([N+](=O)[O-])cc1
InChIKey: NUULJRBDTRBNRE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 86820 nM (pChEMBL 4.059999942779541)
Descriptors: MW 414.47, ALogP 4.55, HBA 5, HBD 2, PSA 96.63, QED 0.47
Compound (SMILES): OC[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1cn(C[C@@H]2Cc3c([nH]c4ccccc34)CN2)nn1
InChIKey: VMHAGOQRZSEUCK-HKUYNNGSSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) aggregation incubated for 48 hrs under dark condition by ThT fluorescence assay
Measurement: IC50 = 66360 nM (pChEMBL 4.179999828338623)
Descriptors: MW 467.58, ALogP 2.87, HBA 6, HBD 4, PSA 97.79, QED 0.32
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ncccn3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: DGGUHFSQGSCQFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 461.35, ALogP 2.92, HBA 8, HBD 0, PSA 76.38, QED 0.5
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc(C#N)ccc1OCCN1CCOCC1
InChIKey: GZMXSTUKASDCMA-WGOQTCKBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 493.55, ALogP 1.44, HBA 10, HBD 0, PSA 136.32, QED 0.34
Compound (SMILES): O=C(NCc1ncc(-c2ccc(Br)cc2)[nH]1)C1=Cc2ccccc2OC1
InChIKey: OIJZOMROXRCIKE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lenses ALR2 using DL-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 410.27, ALogP 3.93, HBA 3, HBD 2, PSA 67.01, QED 0.69
Compound (SMILES): O=C(O)CCNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1
InChIKey: CYBKDJDKNIZVAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.47, ALogP 5.29, HBA 3, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): COc1cccc2c1OCC(C(=O)N[C@H](c1ncc(-c3ccccc3)[nH]1)C(C)C)=C2
InChIKey: PKSLUDFXPDOGKG-NRFANRHFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lenses ALR2 using DL-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.48, ALogP 4.37, HBA 4, HBD 2, PSA 76.24, QED 0.64
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(N)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: NLYZJYHBZFQGDP-IBGZPJMESA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in HEK293T cells coexpressing tau protein assessed as reduction in tau phosphorylation at Ser262 residues by AlphaLisa assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.47, ALogP 4.11, HBA 5, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): COc1cccc2c1OCC(C(=O)NCc1ncc(-c3ccc(Br)cc3)[nH]1)=C2
InChIKey: RJBWYAMQHNYTHC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lenses ALR2 using DL-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 440.3, ALogP 3.94, HBA 4, HBD 2, PSA 76.24, QED 0.63
Compound (SMILES): CC1(C)CCC=C1c1cccc(C2CCc3ccc([C@@H](CC(=O)O)C4CC4)cc3O2)c1
InChIKey: OBRPAINYPBSYAH-LFQPHHBNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.56, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccccc3)n2)cc1
InChIKey: LOASXRXGWPKWPM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins followed by pheophorbide A addition measured after 2 hrs by flow cytometry
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 371.4, ALogP 3.59, HBA 6, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): CN(CCc1c[nH]cn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: JQUYMGRFGDKEMR-RPPGKUMJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 507.54, ALogP 2.17, HBA 10, HBD 1, PSA 165.89, QED 0.2
Compound (SMILES): O=C(O)Cc1ccc(NCc2cc3cccc(-c4ccc5ccccc5c4)c3s2)cc1
InChIKey: HTCVJRAVTBZEGL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 423.54, ALogP 6.96, HBA 3, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): Cc1nc(OCCCCCN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1
InChIKey: CSIRNBPXNVASNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5-HT1A receptor expressed in CHOK1 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.98, ALogP 4.96, HBA 5, HBD 0, PSA 41.49, QED 0.48
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNc3ccc(CC(=O)O)cc3)cc12
InChIKey: GSSBGKRQWRDPRU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 401.53, ALogP 6.37, HBA 3, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN=[N+]=[N-])NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: BVEORGJATDQLTJ-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 394.52, ALogP 5.77, HBA 3, HBD 1, PSA 87.09, QED 0.3
Compound (SMILES): CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCCC3)cc2O)cc1
InChIKey: IWSKSGANJCFPOB-NTEUORMPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected High 5 insect cells using kynuramine as substrate incubated for 30 mins by spectrofluorometric method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 408.5, ALogP 4.73, HBA 5, HBD 1, PSA 70.08, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CNCc2cc3c(-c4ccc5ccccc5c4)cccc3s2)cc1
InChIKey: YSQLRLSKRCCCEG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.54, ALogP 6.71, HBA 3, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ncccc3c12
InChIKey: UFGCTWUIESUHQP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 244.26, ALogP 3.14, HBA 3, HBD 1, PSA 65.36, QED 0.52
Compound (SMILES): Cc1ccc(-c2csc3nc(-c4ccc(S(N)(=O)=O)cc4)nn23)cc1
InChIKey: OEUKZKKQZXONMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 370.46, ALogP 3.08, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): N#C/C(=C\c1ccccc1)c1c[nH]c2ccccc12
InChIKey: NABLVJKVDBRRRX-GXDHUFHOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.3, ALogP 4.23, HBA 1, HBD 1, PSA 39.58, QED 0.67
Compound (SMILES): COc1ccc2c(CC#N)c(-c3ccncc3)[nH]c2n1
InChIKey: CNDDOOYITQBHQK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 264.29, ALogP 2.7, HBA 4, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)C1=Cc2ccccc2OC1)c1ncc(-c2ccc(Br)cc2)[nH]1
InChIKey: BKYQKQUZMNOVTO-NRFANRHFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lenses ALR2 using DL-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 452.35, ALogP 5.13, HBA 3, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)c(F)c1
InChIKey: JGWNKPYNEUQGCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
InChIKey: XDCOYBQVEVSNNB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.49, ALogP 5.68, HBA 3, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCC(=O)NO)cc2)cc1
InChIKey: WXAQQLMBKHXMFP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 510.54, ALogP 4.21, HBA 6, HBD 3, PSA 113.32, QED 0.21
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNCCCCC(=O)O)sc12
InChIKey: NYNWNQJFZDDEMS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.51, ALogP 5.48, HBA 3, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1ccc(C(F)(F)F)cc1
InChIKey: HGIDDZPEVSEWTC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins followed by pheophorbide A addition measured after 2 hrs by flow cytometry
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 409.37, ALogP 4.6, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3cccc(C(F)(F)F)c3)c2s1
InChIKey: QWRJOELCSWLLJI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 393.43, ALogP 5.54, HBA 3, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=c1c2c(c(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)nn1-c1ccc(Cl)c(Cl)c1)CCCC2
InChIKey: PGIHYZYFXHVWLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 571.48, ALogP 6.35, HBA 7, HBD 0, PSA 73.39, QED 0.24
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: JVABRSGCXNDWBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): CN(C)CCN(C)c1ccc([N+](=O)[O-])cc1C(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: RVUSWRURQZHIRT-ZVHZXABRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.49, ALogP 2.22, HBA 9, HBD 0, PSA 123.38, QED 0.29
Compound (SMILES): O=C(NCc1ncc(-c2ccccc2)[nH]1)C1=Cc2ccccc2OC1
InChIKey: CCZTZKSTJWPDJT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lenses ALR2 using DL-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 2122 nM (pChEMBL 5.670000076293945)
Descriptors: MW 331.38, ALogP 3.17, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COc1cccc2c1OCC(C(=O)N1CCC[C@H]1c1ncc(-c3ccccc3)[nH]1)=C2
InChIKey: REUITBUIHUKXEL-FQEVSTJZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lenses ALR2 using DL-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 3072 nM (pChEMBL 5.510000228881836)
Descriptors: MW 401.47, ALogP 4.22, HBA 4, HBD 1, PSA 67.45, QED 0.71
Compound (SMILES): O=C(O)Cc1cccc(NCc2cc3cc(-c4ccc5ccccc5c4)ccc3s2)c1
InChIKey: MQURLYDSZBSNTD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 423.54, ALogP 6.96, HBA 3, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ccc(F)cc12
InChIKey: WFZZFRGISANTSQ-WUXMJOGZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 263.27, ALogP 3.77, HBA 2, HBD 1, PSA 52.47, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1ccccc1
InChIKey: VPYJUJWHNRADAQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins followed by pheophorbide A addition measured after 2 hrs by flow cytometry
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 341.37, ALogP 3.58, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CN(CCc1ccncc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: MKHGTPPDGWFEBX-JVWAILMASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 518.56, ALogP 2.84, HBA 10, HBD 0, PSA 150.1, QED 0.19
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCn2c(C)nc3ccccc3c2=O)CC1
InChIKey: PPAXAVLNBLOIDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5-HT1A receptor expressed in CHOK1 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.58, ALogP 4.1, HBA 6, HBD 0, PSA 50.6, QED 0.47
Compound (SMILES): CC1(C)CN(C2CCCCC2)c2nc(Nc3ccccc3)ncc21
InChIKey: UMJQDPKVYPKPHS-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in HEK293T cells coexpressing tau protein assessed as reduction in tau phosphorylation at Ser262 residues by AlphaLisa assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.46, ALogP 4.65, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): Cc1ccc(-c2cccc3cc(CNCCCC(=O)O)sc23)cc1
InChIKey: PVZINPTXYJNMJH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.46, ALogP 4.83, HBA 3, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(Cl)cc4)nc3s2)cc1
InChIKey: NKXFTDUIENMOER-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.88, ALogP 3.43, HBA 6, HBD 1, PSA 90.35, QED 0.58
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN)NC(=O)[C@@H](C)c2ccccc2)cc1.Cl
InChIKey: DSMKQJRFZUULOL-NCNOEJATSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 368.52, ALogP 4.42, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): Cc1cc(Nc2nccc(Nc3cccc(S(N)(=O)=O)c3)n2)ccc1N1CCN(C)CC1
InChIKey: ZOBDMHGXSCZHMZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using poly (Glu:Tyr) as substrate
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 453.57, ALogP 2.67, HBA 8, HBD 3, PSA 116.48, QED 0.52
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccccc1
InChIKey: BLNKUCXNQVZRQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.5, ALogP 4.16, HBA 7, HBD 0, PSA 73.39, QED 0.4
Compound (SMILES): Nc1nc2ccccc2c2cc3cnccc3cc12
InChIKey: IYVQQCVYXOLJDO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 3.52, HBA 3, HBD 1, PSA 51.8, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: NOQOFLYOHWIEIX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 485.97, ALogP 4.02, HBA 6, HBD 3, PSA 109.66, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc([N+](=O)[O-])cc4)n3n2)cc1
InChIKey: YBSYHFKOEIPBKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 3865 nM (pChEMBL 5.409999847412109)
Descriptors: MW 401.43, ALogP 2.68, HBA 8, HBD 1, PSA 133.49, QED 0.41
Compound (SMILES): COc1cc(OC)c([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: GHNOBPHHWDUEPX-SFTDATJTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 474.56, ALogP 3.29, HBA 7, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): COc1cccc2c1OCC(C(=O)N[C@H](c1ncc(-c3ccc(Br)cc3)[nH]1)C(C)C)=C2
InChIKey: HCENCWHFWYSVEH-NRFANRHFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lenses ALR2 using DL-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 482.38, ALogP 5.14, HBA 4, HBD 2, PSA 76.24, QED 0.51
Compound (SMILES): CC(CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1)C(=O)O
InChIKey: SQLOOEOVGCQUCF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 375.49, ALogP 5.53, HBA 3, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: QNAOSCIBJPUSDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from recombinant human 5-HT7A receptor expressed in CHOK1 cell membranes after 40 mins by liquid scintillation counting method
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 402.54, ALogP 3.9, HBA 5, HBD 0, PSA 41.37, QED 0.54
Compound (SMILES): O=c1ccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: GHTCUTDLPUFFNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 531.42, ALogP 5.86, HBA 7, HBD 0, PSA 73.39, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MRSJGZOHZHYGIE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 498.61, ALogP 3.44, HBA 7, HBD 3, PSA 130.39, QED 0.21
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(C)c2)ncc1Cl
InChIKey: QXQGHCJUTRTRLJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 370.8, ALogP 3.52, HBA 7, HBD 2, PSA 93.96, QED 0.64
Compound (SMILES): CCCCCC(O)CC(=O)CCc1cc(OC)c(O)c(-c2cc(CCC(=O)CC(O)CCCCC)cc(OC)c2O)c1
InChIKey: PXEPVAYIMVKWSC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H epoxide hydrolase activity expressed in Escherichia coli assessed as reduction in LTB4 production using LTA4 as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 77820 nM (pChEMBL 4.110000133514404)
Descriptors: MW 586.77, ALogP 6.45, HBA 8, HBD 4, PSA 133.52, QED 0.12
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCNCc4ccccc4)CC3)cccc21
InChIKey: RJFZRWZZAMXOMY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 607.9 nM (pChEMBL 6.21999979019165)
Descriptors: MW 488.66, ALogP 4.18, HBA 6, HBD 1, PSA 57.58, QED 0.36
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(Cl)ccc1Cl
InChIKey: JRNSVVDDKAJZGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): CN(CCCN1CCOCC1)c1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: OINXPJSUSPOFIX-MTDXEUNCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 520.62, ALogP 1.89, HBA 10, HBD 0, PSA 130.33, QED 0.31
Compound (SMILES): O=C(C1=Cc2ccccc2OC1)N1CCC[C@H]1c1ncc(-c2ccc(Cl)cc2)[nH]1
InChIKey: HYPRTMZYEIYYBW-FQEVSTJZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lenses ALR2 using DL-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 405.89, ALogP 4.87, HBA 3, HBD 1, PSA 58.22, QED 0.68
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNCCC(=O)O)sc12
InChIKey: SPHRJGSBRQBASU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 339.46, ALogP 4.7, HBA 3, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): NC(CNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1)C(=O)O
InChIKey: ZEEWVVHNUHNZHK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 376.48, ALogP 4.22, HBA 4, HBD 3, PSA 75.35, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(F)cc1)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21
InChIKey: KWJOTUQSCIOUKF-ZDUSSCGKSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in HEK293T cells coexpressing tau protein assessed as reduction in tau phosphorylation at Ser262 residues by AlphaLisa assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.42, ALogP 4.14, HBA 5, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc2ccccc2c1
InChIKey: OBXWYCFPQDIBPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.56, ALogP 5.31, HBA 7, HBD 0, PSA 73.39, QED 0.28
Compound (SMILES): O=C(NCc1ncc(-c2ccc(F)cc2)[nH]1)C1=Cc2ccccc2OC1
InChIKey: GZARCZOCMUFCAQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lenses ALR2 using DL-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 349.37, ALogP 3.31, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21
InChIKey: OJFCLAACSLBCMO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 3217 nM (pChEMBL 5.489999771118164)
Descriptors: MW 571.79, ALogP 4.64, HBA 7, HBD 1, PSA 60.82, QED 0.28
Compound (SMILES): COc1ccc(CCC(C)=O)cc1OC
InChIKey: RVTJUTXCUYSHAZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H epoxide hydrolase activity expressed in Escherichia coli assessed as reduction in LTB4 production using LTA4 as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.26, ALogP 2.23, HBA 3, HBD 0, PSA 35.53, QED 0.74