lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCN1C(=O)CC2C(=C(N)Oc3cc(OCC)ccc32)C1=O
InChIKey: FLSWGLXEYYJSBA-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant His-tagged MIF tautomerase activity (unknown origin) using 4-HPP as substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 442.6, ALogP 5.41, HBA 5, HBD 1, PSA 81.86, QED 0.33
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC(C(=O)NCc1ccccc1)C2
InChIKey: CBKZHRPPOLFDDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 37.16 nM (pChEMBL 7.429999828338623)
Descriptors: MW 331.42, ALogP 3.24, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2N2CCC(F)(F)CC2)C3)ccn1
InChIKey: UVGRMAGENRJKRM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.56, ALogP 3.37, HBA 7, HBD 0, PSA 88.4, QED 0.54
Compound (SMILES): Cc1cccc(S(=O)(=O)N2C(=O)C(c3ccccc3)N(S(=O)(=O)c3cccc(C)c3)C(=O)C2c2ccccc2)c1
InChIKey: WARRTXYFSVNHOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 83.86 nM (pChEMBL 7.079999923706055)
Descriptors: MW 574.68, ALogP 4.53, HBA 6, HBD 0, PSA 108.9, QED 0.33
Compound (SMILES): OC1CN(CCCCOc2ccccc2)CCc2ccccc21
InChIKey: LYJXPWFCYBYVAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.42, ALogP 3.44, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccc(Cl)cc4)cc23)c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccc(Cl)cc4)cc23)cc1
InChIKey: VQAMDLCEVUFIAI-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 791.79, ALogP 8.71, HBA 4, HBD 8, PSA 137.9, QED 0.06
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1)C1(c2cccc(Br)c2)CCNCC1
InChIKey: MNTHFXJSBJFIGJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45 mins by HTRF assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 503.83, ALogP 3.34, HBA 5, HBD 2, PSA 77.15, QED 0.57
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: JOOQGACJDJKFPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 461.93, ALogP 5.14, HBA 5, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)C(=O)CCC3)c1
InChIKey: XMEDGLRXBMQOGK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.62, ALogP 4.52, HBA 9, HBD 1, PSA 120.89, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: ASXJFQBEPQZELJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 402.86, ALogP 3.56, HBA 5, HBD 2, PSA 101.05, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2C1=NN1CCCCC1
InChIKey: CUDIZJJXEKJQAE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 229.28, ALogP 1.83, HBA 3, HBD 1, PSA 44.7, QED 0.8
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3ccccc3Cl)CC2)ccc2c(C)cc(=O)oc12
InChIKey: XRDBQRQSBBCGOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 468.98, ALogP 4.94, HBA 6, HBD 0, PSA 62.99, QED 0.26
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2OCCN[C@@H]2c2ccc(Cl)cc2)cc1F
InChIKey: IEAKVRVAJJXUBH-SJLPKXTDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 502.95, ALogP 3.38, HBA 8, HBD 2, PSA 102.44, QED 0.51
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O
InChIKey: SSEVBNPAVKLWFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.42, ALogP 3.85, HBA 5, HBD 1, PSA 63.57, QED 0.44
Compound (SMILES): COCCN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIKey: PVCKWDJCSQJNFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 402.88, ALogP 2.99, HBA 6, HBD 1, PSA 76.58, QED 0.8
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)c2nnc(Cc3cccc(Cl)c3)s2)cc1
InChIKey: RDJBTIIDIZXZRV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 401.88, ALogP 4.05, HBA 5, HBD 2, PSA 92.18, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1Br
InChIKey: KJDKPEUWURKXFB-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 391.31, ALogP 3.97, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): Cc1ccccc1Cn1ccc(NC(=O)Cc2ccc(N(C)C)cc2)n1
InChIKey: UEBHJCIAVNNZEN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.45, ALogP 3.49, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2C[C@H]1CN(C)C(=O)NC1CCCCC1
InChIKey: GLJVXWJOQNAFSY-KHVXQDHOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 569.74, ALogP 4.38, HBA 4, HBD 2, PSA 89.95, QED 0.52
Compound (SMILES): CCCCCCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: YJLNHZBJXDIDAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 342.44, ALogP 2.45, HBA 5, HBD 2, PSA 76.02, QED 0.72
Compound (SMILES): COc1cc2c(NCc3ccccc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: SXUDOJDVYKVXEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 471.6, ALogP 6.29, HBA 6, HBD 1, PSA 59.76, QED 0.27
Compound (SMILES): Cn1ncc2c(NCc3ccc(Cl)cc3)nc(Cl)nc21
InChIKey: JJCLKQAXFKCUHS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 308.17, ALogP 3.28, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): CCS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)CC1
InChIKey: GFAPOBFNHMOSKM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.58, ALogP 1.47, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)c1
InChIKey: QILMXYSQMXEFFS-HTZDTEJJSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1022.34
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4ccc(F)cc4)cc3)ccc12.[Br-]
InChIKey: PDFLRMDYGUHWFB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 376.41, ALogP 4.16, HBA 3, HBD 0, PSA 43.32, QED 0.39
Compound (SMILES): Cc1cccc(OCCOCCN2CCN(CCc3ccccc3)CC2)c1C.Cl.Cl
InChIKey: IPWUJAOPCWHNKR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from recombinant human alpha1 adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 382.55, ALogP 3.56, HBA 4, HBD 0, PSA 24.94, QED 0.59
Compound (SMILES): O=C1N/C(=N\N=C2\C(=O)Nc3ccccc32)S/C1=C1\C(=O)Nc2ccccc21
InChIKey: BBCKLSYMICFUIS-SQFISAMPSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to Influenza A virus CEN expressed in Escherichia coli by isothermal titration calorimetry
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.4, ALogP 1.93, HBA 6, HBD 3, PSA 112.02, QED 0.51
Compound (SMILES): Cc1ccccc1-c1ccc(COc2cccc(S(=O)(=O)CC(=O)O)c2)cc1
InChIKey: GVGFIXJGLJGNDN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.46, ALogP 4.1, HBA 4, HBD 1, PSA 80.67, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)N2C3CCC2CN(c2nc(N)nc4scnc24)C3)cc1
InChIKey: QYIQGRIZKFLIBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 2577 nM (pChEMBL 5.590000152587891)
Descriptors: MW 411.49, ALogP 2.56, HBA 8, HBD 2, PSA 109.5, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(-c2ccccc2C)c1
InChIKey: SIYAXDGSAHOGFK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 388.88, ALogP 4.52, HBA 4, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(N4CCC[C@H]4CO)cc(Cl)cc32)cc(C)c1F
InChIKey: UKALPTMNBJSPPH-FQEVSTJZSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 472.01, ALogP 3.86, HBA 6, HBD 2, PSA 56.56, QED 0.59
Compound (SMILES): COc1cc2c(C(=O)N3CCCCCC3)cn(-c3ccc(C)c(C)c3)c(=O)c2cc1OC
InChIKey: ODBMHUYMSSAHMW-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D4ADR1
Assay: Antagonist activity at rat LPA5 receptor expressed in CHO cells assessed as inhibition of LPA-induced cAMP accumulation after 30 mins by Lance Ultra assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 434.54, ALogP 4.64, HBA 5, HBD 0, PSA 60.77, QED 0.6
Compound (SMILES): O=C(O)c1cc(Br)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: LXDCBDIQUSNLHX-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 412.17, ALogP 4.41, HBA 4, HBD 1, PSA 68.01, QED 0.69
Compound (SMILES): O=C(NCC(c1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CC1
InChIKey: PFFVNBOGTDYAPX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 466.93, ALogP 4.62, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): Cc1ncccc1-c1cccc(N2CC(N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1
InChIKey: SCHQSYIDSWSFFM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 447.56, ALogP 3.08, HBA 6, HBD 0, PSA 69.64, QED 0.61
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C/c1cccs1
InChIKey: CSRGGIVFZAJPIC-BQYQJAHWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in HEK293 cells co-expressing CMX-beta-galactosidase incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 469.18, ALogP 7.33, HBA 3, HBD 0, PSA 37.38, QED 0.23
Compound (SMILES): CC(C)(C)Cc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: IGPVFLAKJJQRDS-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant 5-HT2A receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 259.4, ALogP 2.39, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3cccnc3)ccc2N1C(C)=O
InChIKey: WJWVDISJAAEYCQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.48, ALogP 4.9, HBA 3, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: SPTCXADWLRFUFK-KQBMMHAASA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 821.07, ALogP 0.68, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MPCZPLPUQNYCED-BBPGETNWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]lleDelt2 from DOR in Wistar rat whole brain membranes after 45 mins by liquid scintillation counting method
Measurement: Ki = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 971.13, ALogP -1.26, HBA 14, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIKey: ZLKYLYYFMYEWEU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 452.53, ALogP 2.94, HBA 5, HBD 0, PSA 83.78, QED 0.7
Compound (SMILES): O=C(NCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: ROSGDMMWEXIKFJ-OXMBMXHISA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 726.72, ALogP 1.94, HBA 10, HBD 7, PSA 169.07, QED 0.13
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)NCCO)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)O[C@@H]1C
InChIKey: QWIPLKRRZPLLFU-VHRUOTHWSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine pancreas alpha-chymotrypsin using N-succinyl-Gly-Gly-Phe-p-nitroanilide as substrate incubated for 15 mins followed by substrate addition measured every 30 secs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 992.1, ALogP -2.18, HBA 14, HBD 10, PSA 345.3, QED 0.06
Compound (SMILES): Nc1nc2ccccc2n1C(=O)Cc1ccc(F)cc1
InChIKey: LCVHOENRSUPBEI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 22730 nM (pChEMBL 4.639999866485596)
Descriptors: MW 269.28, ALogP 2.64, HBA 4, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): O=C(Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: HKTAVMGTUPKVMF-LDADJPATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AchE in albino LACA mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins measured for 2 mins by Ellman's method
Measurement: IC50 = 48820 nM (pChEMBL 4.309999942779541)
Descriptors: MW 385.38, ALogP 4.64, HBA 5, HBD 0, PSA 86.51, QED 0.21
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1ccc(OCCN2CCNCC2)c(C(=O)OC)c1
InChIKey: LQHWWGHAUAZICR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length CBP bromodomain (R1081 to G1197 residues) expressed in bacterial expression system measured after 1 hr by bromoscan method
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.54, ALogP 2.61, HBA 8, HBD 2, PSA 106.2, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc3c(N)c4c(nc3c2)CCC(C(=O)NCCCc2ccccc2)C4)cn1
InChIKey: RKEGPIWIIXWMRR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 57.64 nM (pChEMBL 7.239999771118164)
Descriptors: MW 439.56, ALogP 4.07, HBA 5, HBD 2, PSA 85.83, QED 0.44
Compound (SMILES): C[C@H]1SC(c2ccccc2O)=N[C@H]1CO
InChIKey: ZVWPMYHMXUXIMC-APPZFPTMSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): COc1ccc2c(c1)OCCN(C(=O)c1cc(O)no1)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: VLMPRWWABCLOAZ-OAQYLSRUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 517.56
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(-c2cccnc2)c1
InChIKey: UIFDPXNERRLYJT-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 375.84, ALogP 3.61, HBA 5, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)n1
InChIKey: QNFUYGQRXJFSJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 579.64, ALogP 4.51, HBA 10, HBD 3, PSA 131.42, QED 0.25
Compound (SMILES): COc1ccc(C(N)=O)nn1
InChIKey: KODYPTCQENPEIC-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 153.14, ALogP -0.42, HBA 4, HBD 1, PSA 78.1, QED 0.63
Compound (SMILES): CCC(=O)N1Cc2c[nH]c3c(=O)n(C)cc(c23)-c2cc(CS(C)(=O)=O)ccc21
InChIKey: FGAVOAHYTZAMJG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.47, ALogP 2.33, HBA 5, HBD 1, PSA 92.24, QED 0.73
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(c4ccc(Br)cc4)C3)c(N)c2c1C
InChIKey: NZEVOJLVPKNCAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.33, ALogP 3.89, HBA 5, HBD 1, PSA 72.11, QED 0.69
Compound (SMILES): C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)c3c(N)ncnc32)C1=C
InChIKey: VVLZBKKQSUOQSN-JOCHJYFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 479.58, ALogP 5.47, HBA 6, HBD 2, PSA 95.06, QED 0.37
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: GDHOIVFWRJJWNR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 461.52, ALogP 3.38, HBA 7, HBD 3, PSA 122.13, QED 0.27
Compound (SMILES): NC1=C2C(=O)N(CCc3c[nH]c4ccccc34)C(=O)CC2c2ccc(OCc3ccc(Cl)cc3)cc2O1
InChIKey: YCFWXQOVPAZLTQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant His-tagged MIF tautomerase activity (unknown origin) using 4-HPP as substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 513.98, ALogP 5.05, HBA 5, HBD 2, PSA 97.65, QED 0.35
Compound (SMILES): O=C(CCCCCc1cccc(O)c1)N1CCOC1=O
InChIKey: PVGUWYODWOUGRT-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 277.32, ALogP 2.47, HBA 4, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): COc1cc2c(C(=O)N3CCCCCC3)cn(-c3ccc(F)cc3)c(=O)c2cc1OC
InChIKey: YYUCKVQOCDPNQK-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D4ADR1
Assay: Antagonist activity at rat LPA5 receptor expressed in CHO cells assessed as inhibition of LPA-induced cAMP accumulation after 30 mins by Lance Ultra assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 424.47, ALogP 4.16, HBA 5, HBD 0, PSA 60.77, QED 0.63
Compound (SMILES): CNc1cc(O)c2c(=O)c3c(-c4nccs4)[nH]c(Cc4ccc5c(c4)OCO5)c3oc2c1
InChIKey: FYJOSILIUWNOBY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 447.47, ALogP 4.46, HBA 8, HBD 3, PSA 109.61, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc3c(NC(=O)c4ccc(C(=O)NO)cc4)n[nH]c3c2)cc1
InChIKey: VRKXXLKBRJDPJT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 402.41, ALogP 3.61, HBA 5, HBD 4, PSA 116.34, QED 0.3
Compound (SMILES): CCCCc1ccc(NC(=O)N2CCN(C(=O)c3cc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: MNMUMVXHKLUJKW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 492.62, ALogP 6.23, HBA 3, HBD 1, PSA 65.54, QED 0.35
Compound (SMILES): CNC(=O)CNC(=O)c1ccc(-c2cc(C3=NN(C4CCCCCC4)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)cc1
InChIKey: HBICGFBJSRIWFO-IZZNHLLZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 542.68, ALogP 4.69, HBA 5, HBD 2, PSA 100.1, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(-c2cccc(C)c2)c1
InChIKey: OZHPJXJWRAQWRN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.88, ALogP 4.52, HBA 4, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)n1nncc1CN3S(C)(=O)=O
InChIKey: AKXKWVKQWVIUCK-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 469.5, ALogP 3.08, HBA 7, HBD 1, PSA 110.33, QED 0.49
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]cc(Br)c23)CC1)C1(c2ccccc2)CCNCC1
InChIKey: DKWIVDDHHMVQND-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45 mins by HTRF assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 469.39, ALogP 2.69, HBA 5, HBD 2, PSA 77.15, QED 0.62
Compound (SMILES): CC(C)c1nn2c(C(=O)NCC3C4CN(C5CCOCC5)CC34)cccc2c1Cl
InChIKey: ODZMEPNOVCZBSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 416.95, ALogP 3.2, HBA 5, HBD 1, PSA 58.87, QED 0.81
Compound (SMILES): c1cc2c(cn1)N1CCNC[C@H]1CC2
InChIKey: NRPXQHDKDYSGEW-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant 5-HT2A receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 189.26, ALogP 0.81, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): COc1ccc(C2CCN(C(=O)/C=C/c3ccc(NC(C)=O)nc3)C2)cc1
InChIKey: JRLIASHBUZHREN-ONNFQVAWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 365.43, ALogP 3.08, HBA 4, HBD 1, PSA 71.53, QED 0.83
Compound (SMILES): C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1
InChIKey: MODCIHGPHDIBQJ-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 451.31, ALogP 6.11, HBA 5, HBD 2, PSA 90.95, QED 0.38
Compound (SMILES): Cc1cc(C(O)(c2ccc3nc(Cl)c(-c4ccccc4)c(Cl)c3c2)c2cncn2C)ccn1
InChIKey: QIRXEQVRMUYDSG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 475.38, ALogP 5.93, HBA 5, HBD 1, PSA 63.83, QED 0.33
Compound (SMILES): CC(O)CNc1nc(Nc2ccc(Br)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: OZUBDHBASGODHY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.34, ALogP 4.24, HBA 7, HBD 3, PSA 87.89, QED 0.54
Compound (SMILES): COc1ccc(C2CCN(C(=O)Cc3ccc(NC(C)=O)cc3)C2)cc1
InChIKey: PLKCGWJGDQCENY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.43, ALogP 3.21, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: SGOVYSWTTYFBJH-ZVHZXABRSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant full length EPAC1 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 402.16, ALogP 5.07, HBA 5, HBD 1, PSA 74.48, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)NCC(=S)N(C)C
InChIKey: WXKWXKSFKSFDAX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of DY647 from SNAP-tagged V1A receptor (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 491.62, ALogP 3.32, HBA 6, HBD 3, PSA 94.53, QED 0.47
Compound (SMILES): CC(C)C[C@H](N)[C@@H](O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
InChIKey: QFAADIRHLBXJJS-IHWGESPNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Competitive inhibition of aminopeptidase-M (unknown origin)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.56, ALogP -0.95, HBA 7, HBD 7, PSA 208.15, QED 0.17
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2Br)[C@@H](O)[C@@H]1F
InChIKey: CXSPIBLXJQCWNT-DDFXLWFNSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A catalytic domain (580 to 919 residues) expressed in Escherichia coli BL21 (Codonplus) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 472.7, ALogP 2.64, HBA 8, HBD 2, PSA 108.31, QED 0.55
Compound (SMILES): CCN1CCN(S(=O)(=O)c2cnc3ccc(Cl)nn23)CC1
InChIKey: XSSWIPNTGBTSPA-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.81, ALogP 0.71, HBA 6, HBD 0, PSA 70.81, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])Nc2ccccc2F)cc1
InChIKey: ZDNQYUWUOIULJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 372.28
Compound (SMILES): O=C(O)c1cc(-c2ccc(S(=O)(=O)N3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: DIRUAHJMVPGVPJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 557.55, ALogP 3.91, HBA 7, HBD 2, PSA 117.42, QED 0.37
Compound (SMILES): COCC1=C[C@@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O1
InChIKey: PBAGMXJDUUVRJA-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 395.39, ALogP 2.44, HBA 7, HBD 2, PSA 122.62, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: GZSANHPVWZFCSI-PJKCPVONSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 894.13, ALogP 1.36, HBA 9, HBD 7, PSA 242.45, QED 0.1
Compound (SMILES): CCOc1cc(Cl)ccc1-c1ccnc(Nc2cc(C(N)=O)c(OC)cc2F)n1
InChIKey: CKUHEEMBETZXOQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 416.84, ALogP 4.19, HBA 6, HBD 2, PSA 99.36, QED 0.6
Compound (SMILES): COC(=O)CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: XSVGKHXBWUUWFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 547.47, ALogP 4.37, HBA 6, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): O=S(=O)(c1cnc2ccc(-c3cncc(F)c3)nn12)N1CCN(Cc2ccccc2)CC1
InChIKey: RNQHURUFSWZBCD-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.52, ALogP 2.44, HBA 7, HBD 0, PSA 83.7, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccc2)cc1
InChIKey: BXJCSNQMKAZYJI-OAQYLSRUSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.88, ALogP 4.24, HBA 3, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): CC(C(=O)NCc1cc(C(C)(C)C)nn1-c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RURWTHGWDGYYRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 mins followed by capsaicin addition by Fluo-4 dye based FLIPR assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.59, ALogP 4.1, HBA 5, HBD 2, PSA 93.09, QED 0.54
Compound (SMILES): CCOC(=O)C(CS)NC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: UACICUBLJLGUNG-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase using sodium linoleate as substrate measured after 7 mins
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 381.54, ALogP 3.58, HBA 5, HBD 3, PSA 75.63, QED 0.54
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)c1ccn(C)n1
InChIKey: NSDWZZRMTJCJBX-INIZCTEOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 474.57, ALogP 3.03, HBA 9, HBD 2, PSA 124.08, QED 0.34
Compound (SMILES): COc1ccc2cc(C(=O)NC(=S)NNC(=O)COc3ccc(C(C)C)cc3)[nH]c2c1
InChIKey: VGSIYGBGHXECTA-UHFFFAOYSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 440.53, ALogP 3.01, HBA 5, HBD 4, PSA 104.48, QED 0.35
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1nnc(C(=O)Nc2ccc(OCC(=O)O)cc2)s1
InChIKey: OGSKMUJTXXSVQL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.45, ALogP 2.82, HBA 8, HBD 3, PSA 139.74, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: RIYFQHJPCFTFIE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.62, ALogP 7.12, HBA 3, HBD 3, PSA 81.67, QED 0.31
Compound (SMILES): CC1=NN(c2ccc(C(=O)NCCC(=O)NCCC(=O)Nc3cc(C(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCCCC(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)Nc%10cc(C(=O)NCCCN(C)C)n(C)c%10)n(C)c9)n(C)c8)n(C)c7)n(C)c6)n5)n4)n(C)c3)cc2)C(=O)/C1=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: FFZMTTXYBKODDR-RWWFOJABSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using H3 peptide and acetyl-coA as substrate by fluorometric assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1735.85
Compound (SMILES): COc1ccc(-c2c3c4cc(OCCN(C)C)c(OC)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F
InChIKey: BONVMUNRDGIZQM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 570.6, ALogP 5.4, HBA 10, HBD 2, PSA 115.24, QED 0.23
Compound (SMILES): Cc1cc(-c2nnn(CC(C)(C)O)n2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1ccc([C@H]2C[C@@H]2C(=O)O)nc1
InChIKey: GCVVSXDNZNTNOM-JCYRPKCISA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP-2C8: The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37° C. with human liver microsomes. All assays are carried out on a robotic system in 96 well plates. The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), human liver microsomes (0.05 mg/mL), amodiaquine (1 μM) and the test compound at five different concentrations or no compound (high control) in duplicate (e.g. highest concentration 10-50 μM with subsequent serial 1:4 dilutions). Following a short preincubation period, reactions are started with the cofactor (NADPH, 1 mM) and stopped by cooling the incubation down to 8° C. and subsequently by addition of one volume of acetonitrile. An internal standard solution¿the stable isotope d5-desethylamodiaquine is added after quenching of incubations. Peak area analyte (=metabolite formed) and internal standard is determined by LC-MS/MS. The resulting peak area ratio analyte to internal standard in these incubations is compared to a control activity containing no test compound. Within each of the assay runs, the IC50 of a positive control inhibitor (Montelukast) is determined. Experimental IC50 values are calculated by least square regression according to the following equation: % control activity=(100% control activity/(1+(I/IC 50)S))−B with I=inhibitor concentration; S=slope factor; B=background activity (lower plateau of the inhibition curve).
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 556.64, ALogP 5.22, HBA 8, HBD 3, PSA 126.05, QED 0.27