lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCCCN(C)CCCCCNC(=O)COc2cncc(C#Cc3csc(C)n3)c2)nn1
InChIKey: HWAXOXRRJFJRSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from recombinant human dopamine D2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 920.24, ALogP 8.17, HBA 14, HBD 1, PSA 132.23, QED 0.04
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCCCCCC(=O)NO
InChIKey: SEXLEEQQVYCAEO-XIFFEERXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 605.69, ALogP 4.91, HBA 10, HBD 3, PSA 157.05, QED 0.08
Compound (SMILES): CCCCS(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: HXDJWCZZOPPQEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 545.5, ALogP 5.04, HBA 7, HBD 0, PSA 84.22, QED 0.32
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3C[C@H]4CC[C@H](N4)[C@H]3CCC3CCC(F)(F)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: XSDXNVMLXLEGSP-ULDOEVFSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-tagged Thr-BRD4 (BD1) (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins in presence of biotinylated triacetylated histone H4 peptide by alexa fluor 647 dyse based TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 521.66, ALogP 6.13, HBA 5, HBD 3, PSA 82.7, QED 0.36
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cccc(N(C)C)c2o1
InChIKey: UQQOZNMYQMWJSC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol by cholesterol E-test analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 467.68, ALogP 7.43, HBA 5, HBD 1, PSA 58.37, QED 0.23
Compound (SMILES): Cc1ccccc1[C@H](NC(=O)c1ccc2cccnc2c1)c1ncccc1C(F)(F)F
InChIKey: QYVLMTPSKPAZJO-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.42, ALogP 5.48, HBA 3, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): CCc1ccc(N(C)c2ncnc3occ(C)c23)cc1
InChIKey: HZYHQHCKBTWZMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 activation in human U251 cells pretreated for 60 mins followed by VEGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 267.33, ALogP 3.86, HBA 4, HBD 0, PSA 42.16, QED 0.72
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1
InChIKey: JNNDLQDMNXKSCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 369.45, ALogP 3.44, HBA 3, HBD 3, PSA 105.05, QED 0.64
Compound (SMILES): O=C(Cc1cccc(OCCN2CCCCC2)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: ZPMJSCUYKDXFKU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 422.55, ALogP 4.25, HBA 6, HBD 1, PSA 67.35, QED 0.59
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cccc(CN(C)C)c2o1
InChIKey: YGOFGCMLLBWLSV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 481.71, ALogP 7.43, HBA 5, HBD 1, PSA 58.37, QED 0.22
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: OOOVILGNZRHNSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 611.44, ALogP 6.14, HBA 8, HBD 1, PSA 101.3, QED 0.25
Compound (SMILES): [Br-].c1ccc(C[n+]2cccc(Cn3c4ccccc4c4ccccc43)c2)cc1
InChIKey: SWTYIABNVSJYKQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 349.46, ALogP 5.18, HBA 1, HBD 0, PSA 8.81, QED 0.4
Compound (SMILES): CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3ccc4c(c3)CC[C@H](CCC(=O)O)O4)c2)C1
InChIKey: UVTUDSCQHTVDKD-BRWVUGGUSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based assay
Measurement: EC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 418.44, ALogP 4.75, HBA 4, HBD 1, PSA 64.99, QED 0.7
Compound (SMILES): C=CC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1
InChIKey: FVEYIFISRORTDD-ROUUACIJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 456.5, ALogP 3.74, HBA 6, HBD 1, PSA 97.99, QED 0.54
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3[nH]ccc23)cn1
InChIKey: FVNKMSONBLQBNG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 515.58, ALogP 4.26, HBA 9, HBD 5, PSA 173.64, QED 0.1
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CC2)c1
InChIKey: YJXODXFHFQYURN-NTKDMRAZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.6, ALogP 4.83, HBA 4, HBD 2, PSA 65.46, QED 0.59
Compound (SMILES): CCc1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1
InChIKey: XTUPAIFUTHNIHK-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Kd = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.44, ALogP 3.01, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CCOC(=O)/C=C/[C@@H](O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GUDXYMNVGDWCBE-FPDIGDQTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2 using Cbz-Phe-Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 544.65, ALogP 4.12, HBA 6, HBD 3, PSA 113.96, QED 0.21
Compound (SMILES): COc1ncc(-c2cc(OC[C@@H]3CCCN(CC4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: LFINVJMJDCOYOK-LJQANCHMSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 544.68, ALogP 2.93, HBA 10, HBD 1, PSA 120.7, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(CS(C)(=O)=O)nc3n2)cc1CO
InChIKey: ARHRUHCHMKRMQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr by Kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 1.57, HBA 9, HBD 1, PSA 114.74, QED 0.6
Compound (SMILES): C=Cc1oc2c(OCC)cccc2c(=O)c1CN(Cc1ccccc1)/C(=C/C(=O)OC)C(=O)OC
InChIKey: JFVWFYAVOKOIOJ-RCCKNPSSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.51, ALogP 4.07, HBA 8, HBD 0, PSA 95.28, QED 0.32
Compound (SMILES): Nc1onc2nc(-c3ccccc3)cc(-c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c12
InChIKey: LAXYZWGJAJSIDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 523.9, ALogP 7.46, HBA 5, HBD 3, PSA 106.07, QED 0.23
Compound (SMILES): CC(C)Cc1ccc(S(C)(=O)=O)cc1
InChIKey: HRHZVFKTPFMCPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 production by enzyme immunoassay
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 212.31, ALogP 2.29, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C2)[C@H](C)CCCC1(C)C
InChIKey: HMKNLZZEAWAZDQ-QVKFZJNVSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Agonist activity at rat TRPV2 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: SRAAZWOKIPPIDS-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 493.65, ALogP 4.51, HBA 6, HBD 2, PSA 83.92, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(N)=O
InChIKey: LXDWQPBYWAMHHV-BNMZFGTOSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1164.55
Compound (SMILES): Cc1ccc(-c2c(C(=O)NN)nnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ILJHVRSSHUVGCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 372.41, ALogP 0.49, HBA 7, HBD 3, PSA 145.99, QED 0.35
Compound (SMILES): CCCCCCCNc1nc(N2CCC(NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2
InChIKey: TZNBJKDHSMPWDK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.56, ALogP 2.99, HBA 8, HBD 3, PSA 129.57, QED 0.43
Compound (SMILES): C[Si](C)(O)c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: FRQLYOZVSRAGAX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of human RORalpha1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.57
Compound (SMILES): COCCn1cc(-c2nn(CC3CCCN(C#N)C3)c3ncnc(N)c23)cn1
InChIKey: GPHWTOBODVIXCO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1397.6 nM (pChEMBL 5.860000133514404)
Descriptors: MW 381.44, ALogP 1.11, HBA 10, HBD 1, PSA 123.7, QED 0.63
Compound (SMILES): COc1cccc(C(O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)c1
InChIKey: LTFPTZBVXRYZQD-PBJRJVJOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 531.69, ALogP 5.05, HBA 6, HBD 1, PSA 60.39, QED 0.54
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JCJHEQWKLFDJPY-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): Cc1ccc(-n2nc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)cc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XKMYVKJHUHQSRB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 603.59, ALogP 6.36, HBA 10, HBD 1, PSA 146.93, QED 0.11
Compound (SMILES): O=C(c1cnc2ccccc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: ZDTGXOXPEZCUED-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of C-terminal His-tagged full length human ACC2 expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.46, ALogP 4.91, HBA 3, HBD 0, PSA 53.51, QED 0.55
Compound (SMILES): O=C(N[C@@H](c1ccc(OC(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: GUFSIJWZLKYPQW-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.39, ALogP 6.07, HBA 4, HBD 1, PSA 64.11, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: RIEHBHUZDZOQBN-YBUHCULQSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of recombinant CP1-CCP2-SP fragment of MASP-2 (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 3814.37
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCCF)cc1OC2(C)C
InChIKey: QJNSDEODLVTHLR-WGCRICIGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain Cb1 receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 375.48, ALogP 5.49, HBA 4, HBD 1, PSA 51.05, QED 0.31
Compound (SMILES): O=C(c1ccc2cccnc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: YQQLLOSPAOYDSL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of C-terminal His-tagged full length human ACC2 expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.46, ALogP 4.91, HBA 3, HBD 0, PSA 53.51, QED 0.55
Compound (SMILES): Br.NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2
InChIKey: ZUVPMAPXNYGJQC-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL-2-induced T cell proliferation after 3 days by alamar blue assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: CWSNOULDWJNPDR-NQLNTKRDSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 471.73, ALogP 8.39, HBA 3, HBD 2, PSA 58.56, QED 0.14
Compound (SMILES): O=c1[nH]c2c(N3CCN(CC[C@H]4CCCN4S(=O)(=O)c4cncc5ccccc45)CC3)cccc2o1
InChIKey: HACFIQPIDCCMMT-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 507.62, ALogP 3.03, HBA 7, HBD 1, PSA 102.75, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: CHMRWTUVZDQDLE-QTXGAFPMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1400.65
Compound (SMILES): COc1ccc(-c2nc(Cl)c(-c3ccccc3)c(Oc3ccc(OCCN4CCCC4)cc3)n2)cc1
InChIKey: NLIHYNMDGKKFEI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using TK substrate after 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.01, ALogP 6.74, HBA 6, HBD 0, PSA 56.71, QED 0.24
Compound (SMILES): O=C1C2=C(C(=O)N1O)c1cn(c3ccccc13)CCCCCCn1cc2c2ccccc21
InChIKey: DSFLQDSPXCKHCF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human CDK2/cyclin A using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 4.84, HBA 5, HBD 1, PSA 67.47, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)OC(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: UJYAZFCXZPDWQB-PFQPMKHESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 515.65, ALogP 4.92, HBA 6, HBD 0, PSA 57.23, QED 0.51
Compound (SMILES): CCNS(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: GKTXZRXVVVBPRF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 441.54, ALogP 3.17, HBA 6, HBD 3, PSA 116.84, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: ZUSUFNALANSLQL-GMIRWQTLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 1148.51
Compound (SMILES): Cc1cccc(C[n+]2ccc(Cn3c4ccccc4c4ccccc43)cc2)c1.[Cl-]
InChIKey: JEIDCROLDVJWJH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 363.48, ALogP 5.49, HBA 1, HBD 0, PSA 8.81, QED 0.37
Compound (SMILES): Cc1coc2ncnc(N(C)c3ccc([N+](=O)[O-])cc3)c12
InChIKey: XPRKNURWZLOLSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 activation in human U251 cells pretreated for 60 mins followed by VEGF addition and measured after 10 mins by ELISA
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 284.28, ALogP 3.21, HBA 6, HBD 0, PSA 85.3, QED 0.54
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2Cl)c2ccc(-c3ccc(F)cc3)cc2)ccc1OCC(=O)O
InChIKey: HBUJMSHBDZCHDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.02, ALogP 8.13, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): Cc1noc(C)c1-c1ccc(=O)n(Cc2ccc(C3CO3)c(F)c2)c1
InChIKey: VQHDSZCBMWYGEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.35, ALogP 3.38, HBA 5, HBD 0, PSA 60.56, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(N)=O)C(C)C
InChIKey: JABLDSXJWDBVCJ-CSYZDTNESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1255.63
Compound (SMILES): C[Si](C)(O)c1ccc(N(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: KYIXMFDHWLZHHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of human RORalpha1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.6
Compound (SMILES): CN(CC(=O)O)[C@H](CO)Cc1ccc(OCc2ccccc2)cc1
InChIKey: FCCDAKUYZOQSJS-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using tyramine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.4, ALogP 2.19, HBA 4, HBD 2, PSA 70, QED 0.74
Compound (SMILES): CC(=O)Oc1ccc(Cc2ccc(OC(C)=O)c(C(=O)O)c2)cc1C(=O)O
InChIKey: GVSPKHDXKWBSBV-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of factor D in zymogen-activated human serum assessed as decrease in human erythrocyte lysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 372.33, ALogP 2.52, HBA 6, HBD 2, PSA 127.2, QED 0.58
Compound (SMILES): CC[n+]1c(/C=C/C=C/N2CCCc3ccccc32)sc2ccc3ccccc3c21.[Cl-]
InChIKey: OOWVSTOMAQDMOU-UHFFFAOYSA-M
Target: Integrin alpha-M/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11215
Assay: Inhibition of C3bi-AP binding to CR3 derived from human PMN
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.57, ALogP 6.34, HBA 2, HBD 0, PSA 7.12, QED 0.29
Compound (SMILES): N#Cc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(NC2CCNCC2)n1
InChIKey: NEFVERIOUCVCKE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.35, ALogP 2.55, HBA 8, HBD 3, PSA 107.78, QED 0.73
Compound (SMILES): O=C(c1ccc2[nH]c(-c3ccco3)nc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: CDZSGGBBRITROP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of C-terminal His-tagged full length human ACC2 expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 508.5, ALogP 5.5, HBA 4, HBD 1, PSA 82.44, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIKey: GLXFJTWHBIOAOX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 production by enzyme immunoassay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 294.76, ALogP 2.97, HBA 3, HBD 0, PSA 51.21, QED 0.82
Compound (SMILES): c1ccc(CN2CC[Si]3(CCCc4ccccc43)CC2)cc1
InChIKey: TYJPHBPGOHKHLW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma-2 receptor in rat liver membranes after 180 mins by scintillation counting method
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 307.51
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4ccccc4c23)cccc1-n1cnc2ccccc2c1=O
InChIKey: VETCDAPGXAEGJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain expressed in baculovirus expression system using fluorescence-labelled peptide as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.49, ALogP 5.09, HBA 4, HBD 2, PSA 93.77, QED 0.4
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)COCC(=O)Nc3nc4ccc(Oc5ccc(F)c(NC(=O)Cc6cccc(C(F)(F)F)c6)c5)c(C#N)c4s3)sc12
InChIKey: SEQMSKIFWAKWCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal 6x-His-tagged BRAF V600E mutant (unknown origin) expressed in baculovirus infected Sf9 insect cells co-expressing mouse p50cdc37 using C-terminal His-tagged/N-terminal GST-tagged full length human MEK1 as substrate after 1 hr by ELISA
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1070.96
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: PMQCKONZGCIYPJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-NE uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.95, ALogP 4.44, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Br)cc1
InChIKey: MQYKJWPTFKLMTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.26, ALogP 1.44, HBA 6, HBD 2, PSA 133.96, QED 0.66
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cn[nH]c3)c3cc[nH]c3n2)cc1)NO
InChIKey: XRZVXNUCPMPFGQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.51, ALogP 3.88, HBA 7, HBD 6, PSA 160.71, QED 0.11
Compound (SMILES): N#Cc1nc(Nc2cccc(F)c2)nc(NC2CCNCC2)n1
InChIKey: AWOBKJOFJAEFMO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.34, ALogP 1.79, HBA 7, HBD 3, PSA 98.55, QED 0.79
Compound (SMILES): COc1ccc(CN2CC[Si]3(CCCc4ccccc43)CC2)cc1
InChIKey: CRFDPZVUNDAAEN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma-2 receptor in rat liver membranes after 180 mins by scintillation counting method
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 337.54
Compound (SMILES): Cc1ccnn1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: SFSRFYDTGQPIJA-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): Cc1cc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIKey: NDMVMGJRCVLXQH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.59, ALogP 8.22, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)nn2-c2ccc(Cl)cc2)cc1
InChIKey: VDAYMTCYYGOOPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 609.03, ALogP 6.8, HBA 9, HBD 1, PSA 113.02, QED 0.18
Compound (SMILES): CCCn1cc(-c2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3[nH]ccc23)cn1
InChIKey: BRFWPHMUSZOYIX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 504.6, ALogP 4.76, HBA 8, HBD 5, PSA 149.85, QED 0.1
Compound (SMILES): COc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1OC
InChIKey: PGHNRUWRAPOSOF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 506.52, ALogP 2.37, HBA 10, HBD 3, PSA 148.03, QED 0.41
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(O)c4ccc(-c6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: WHKINUVGZUMNGH-CDLPYHISSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 303.2 nM (pChEMBL 6.519999980926514)
Descriptors: MW 577.77, ALogP 6.71, HBA 5, HBD 1, PSA 51.16, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cc(C)nc4noc(N)c34)cc2)c1
InChIKey: UFSGCADQVRKELP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.42, ALogP 4.73, HBA 5, HBD 3, PSA 106.07, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccccc1)C2=O
InChIKey: YKOCNDOHGCGTRO-UYRXBGFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using acetylthiocholine as substrate by UV-visible spectrophotometric Ellman's method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 326.4, ALogP 5.18, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UBJZOEGGDIOBGH-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 493.66, ALogP 3.82, HBA 7, HBD 0, PSA 69.64, QED 0.41
Compound (SMILES): C[C@H](Cc1ccc(OCc2cccc(F)c2)cc1)N(C)CC(=O)O
InChIKey: GOWNVXPZSZJIHU-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using tyramine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.39, ALogP 3.35, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@H]1CCN1CCN(c2noc3ccccc23)CC1
InChIKey: NEADMXBONWLZEY-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 491.62, ALogP 3.74, HBA 7, HBD 0, PSA 82.78, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)nn2-c2ccc(C)cc2)cc1
InChIKey: LRNJMTBPKNEFGU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 572.62, ALogP 6.76, HBA 8, HBD 1, PSA 103.79, QED 0.2
Compound (SMILES): Cc1ccccc1C[n+]1ccc(Cn2c3ccccc3c3ccccc32)cc1.[Br-]
InChIKey: YRBQQQPNZSZZDL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 363.48, ALogP 5.49, HBA 1, HBD 0, PSA 8.81, QED 0.37
Compound (SMILES): Cn1ncc2cc(Nc3n[nH]c4cccnc34)ccc21
InChIKey: AADIDHFXTKJENY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 264.29, ALogP 2.59, HBA 5, HBD 2, PSA 71.42, QED 0.58
Compound (SMILES): COc1cccc(C(=O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)c1
InChIKey: IAGJTVXIRNIAKP-JAPCRPDMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 529.68, ALogP 5.2, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): CCCCS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: RCCQIIWXJKIXKZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 469.59, ALogP 4.41, HBA 6, HBD 3, PSA 116.84, QED 0.34
Compound (SMILES): Cc1cc(SC(Cc2cc(F)c(F)c(F)c2)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
InChIKey: ZOWCCMQGTPLMKJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.56, ALogP 8.64, HBA 3, HBD 1, PSA 46.53, QED 0.12
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC[Se]C[C@H](N)C(=O)NCc1ccc(O)c(OC)c1.O=C(O)C(F)(F)F
InChIKey: AXNMSKUYWUWMQF-ZDAHPACKSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 553.69
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cncn2)c1
InChIKey: NIHKLJCATASIRV-DENIHFKCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): O=C([O-])c1cccc(NC(=O)c2c3c(n4ccccc24)C(=O)c2ncccc2C3=O)c1.[K+]
InChIKey: DFXXFRCPIPYWPO-UHFFFAOYSA-M
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 411.37, ALogP 3.06, HBA 6, HBD 2, PSA 117.84, QED 0.47
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2n1
InChIKey: UNQWPAANVUURSJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-NE uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.93, ALogP 3.83, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CC(=O)OCC1CC#C/C=C\C#CCC1
InChIKey: JGSWONLDXYWFKC-IXAMXUSMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha expressed in human LNCAP cells assessed as reduction in estrogen-induced transcriptional activation after 6 hrs by beta galactosidase reporter gene assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 482.62, ALogP 4.89, HBA 4, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: QHIHPDZLJJKNHS-NHGIVSLASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method
Measurement: Kd = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1396.62
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCN3CCCCC3)cc1OC2(C)C
InChIKey: KXRWVKNKTDEQLK-SRECOIMGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human Cb2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP levels
Measurement: EC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 412.57, ALogP 5.23, HBA 5, HBD 1, PSA 54.29, QED 0.31
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)N(c2ccc(C#N)cc2F)C3)cc2cn[nH]c12
InChIKey: LXKPLRSSCBCYMA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of C-terminal His-tagged full length human ACC2 expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.47, ALogP 3.54, HBA 4, HBD 1, PSA 93.09, QED 0.67
Compound (SMILES): N#Cc1nc(Nc2ccc(F)cc2)nc(NC2CCNCC2)n1
InChIKey: QDIJVNXMKNMYPL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.34, ALogP 1.79, HBA 7, HBD 3, PSA 98.55, QED 0.79
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)COCCOCCOCCOCC(=O)Nc3nc4ccc(Oc5ccc(F)c(NC(=O)Cc6cccc(C(F)(F)F)c6)c5)c(C#N)c4s3)sc12
InChIKey: JBKXBZAINDVBQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal 6x-His-tagged BRAF V600E mutant (unknown origin) expressed in baculovirus infected Sf9 insect cells co-expressing mouse p50cdc37 using C-terminal His-tagged/N-terminal GST-tagged full length human MEK1 as substrate after 1 hr by ELISA
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1203.12
Compound (SMILES): COc1cc([C@@H](CN2CCC2)Nc2nnnc3c(C(N)=O)cccc23)ccc1Cl
InChIKey: WSHQSNODWQYJOP-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: AKT/PKB Kinase Assay: In order to measure AKT inhibition in the Caliper Life Sciences LC3000, a TTP Mosquito liquid handling instrument was used to place 125 nl of the appropriate concentration of inhibitor in 100% DMSO (for a dose response curve calculation) into each well of a 384-well plate. To this reaction, the following components were added to a final volume of 12.5 μl:    0.1 ng/μl His-AKT (Full Length) (Invitrogen, Part # P2999, Lot #641228C);    160 μM ATP (Fluka, 02055);    1 mM DTT (Sigma, D0632);    1 mM MgCl2 (Sigma, M1028);    1 μM substrate peptide (sequence FITC-AHA-GRPRTSSFAEG-NH2), synthesized by    Tufts Peptide Synthesis service;    100 mM HEPES pH 7.5 (Calbiochem, 391338); and    0.015% Brij-35 (Sigma, B4184).The reaction was incubated for 90 min at 25° C., and then stopped by the addition of 70 μl of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij-35, 10 mM EDTA (Sigma, E7889)). The plate was read on a Caliper LC 3000 in an Off-Chip mobility shift assay format, using the following parameters for a 12-sipper chip: screening pressure −2.3 psi, upstream voltage −500, and downstream voltage −3000. These conditions cause unphosphorylated substrate and phosphorylated product peptide to resolve as separate peaks allowing direct measurement of percentage of conversion of substrate to product. The percent conversion was plotted against concentration of inhibitor to produce a sigmoidal dose response curve, from which an IC50 was calculated.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.88, ALogP 2.64, HBA 7, HBD 2, PSA 106.26, QED 0.61
Compound (SMILES): Cc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1C
InChIKey: MIGNXFGBOCCXMK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.52, ALogP 2.97, HBA 8, HBD 3, PSA 129.57, QED 0.49