lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C1CN(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2O1
InChIKey: SJEUMHCJTFUQLY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 313.31, ALogP 1.85, HBA 5, HBD 1, PSA 98.7, QED 0.69
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)cc1
InChIKey: HXIJRRHSUDWRPM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by LC-MS analysis
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 413.49, ALogP 4.04, HBA 8, HBD 0, PSA 77.28, QED 0.43
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: OUNWKMVWDHVXRC-HRNNMHKYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 517.72, ALogP 6.14, HBA 6, HBD 2, PSA 83.28, QED 0.39
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCN2C4CCC2c2cc(ccc24)-c2cnc1[nH]2)CC3
InChIKey: ZRNGPLNAAMNQKM-NLBIUBODSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 557.78, ALogP 6.25, HBA 5, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc(Cc3cccc(Br)c3)o2)C[C@@H]1O
InChIKey: ZHYGWRCVOBRNRJ-OGWOLHLISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 551.42, ALogP 2.43, HBA 9, HBD 3, PSA 157.64, QED 0.34
Compound (SMILES): Cc1cnc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: CBTXNDXNHJRLKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH based fluorometric analysis
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.43, ALogP 2.61, HBA 5, HBD 1, PSA 76.49, QED 0.91
Compound (SMILES): Cn1c(SCCCCCC(=O)Nc2ccccc2N)nnc1-c1ccncc1
InChIKey: ZTUDEIWRPCQIEU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full-length recombinant HDAC3 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 84130 nM (pChEMBL 4.079999923706055)
Descriptors: MW 396.52, ALogP 3.75, HBA 7, HBD 2, PSA 98.72, QED 0.32
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)C1(N2CCC2=O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: XHBAUSPPWDKTQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate by Cornish-Bowden plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 447.58, ALogP 3.99, HBA 3, HBD 1, PSA 69.72, QED 0.54
Compound (SMILES): CCN1CCN(c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: DPYNGTQCAJQNSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 444.52, ALogP 0.43, HBA 10, HBD 1, PSA 132.36, QED 0.55
Compound (SMILES): C[C@@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1ccccc1
InChIKey: RVYQNGRWJSISOS-QMRFKDRMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the substrate 390 MMP FRET substrate I (Anaspec, Catalog n#: AS-27076) by human MMP2 (R&D SYSTEMS INC., Cat #902-MP).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (45 mM Tris pH 7.5, 9 mM CaCl2, 135 mM NaCl, 0.045% Brij35) containing MMP2 (0.03 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 390 MMP FRET substrate I (10 μL, 2.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 30 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 370.45, ALogP 1.49, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccc(Cl)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: TWOUPYQXZCJKOP-BWBFMJMBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by FLIPR method
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 541.77, ALogP -0.18, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(C(F)(F)F)nc(OCCO)c2C)nnc1-c1cn(C)nc1C(F)(F)F
InChIKey: HCFGOGOVSUWZQW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 533.43, ALogP 3.62, HBA 8, HBD 3, PSA 127.08, QED 0.4
Compound (SMILES): COc1cc2c(NCc3ccc(-c4ccc(C(=O)NO)cc4)cc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: BWJYHTLDDPXNLS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 606.72, ALogP 7.07, HBA 8, HBD 3, PSA 109.09, QED 0.08
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C(Cc3ccccc3)N(Cc3cccnc3)C2=O)cc1
InChIKey: OZLFJKZKCHAKGJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for incubated for 1 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 12314.4 nM (pChEMBL 4.909999847412109)
Descriptors: MW 430.46, ALogP 2.78, HBA 5, HBD 2, PSA 102.84, QED 0.34
Compound (SMILES): Nc1nc(Cl)c2nc(O)n(Cc3ccc(Br)cc3F)c2n1
InChIKey: CCUHAWKQXDIYIR-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal Grp94 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 372.58, ALogP 2.72, HBA 6, HBD 2, PSA 89.85, QED 0.68
Compound (SMILES): N[C@H](CC(=O)O)Cn1nnc(-c2ccc(OCCc3ccccc3)cc2)n1
InChIKey: KECSQXHYPKPHLE-MRXNPFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from recombinant human dopamine transporter by radioligand binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 1.76, HBA 7, HBD 2, PSA 116.15, QED 0.59
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CCN(C1)c1ncnc3c(C)c-2sc13
InChIKey: NOKZPPHIBFZGNL-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hrs by ADP hunter plus assay
Measurement: IC50 = 121.87 nM (pChEMBL 6.909999847412109)
Descriptors: MW 536.64, ALogP 3.44, HBA 9, HBD 2, PSA 126.41, QED 0.38
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: LTOCIZKLCRDDHX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 436.59, ALogP 3.41, HBA 4, HBD 4, PSA 118.42, QED 0.25
Compound (SMILES): O=C(O)c1ccc(-c2coc3ncc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: GZZXEPJJXLJJEJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of human CAMKK1 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 383.45, ALogP 6.52, HBA 3, HBD 1, PSA 63.33, QED 0.44
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOCC(=O)CCOc3cccc2c3)cc1OC
InChIKey: NTCMRSFHPJYIPB-FMXQOUBESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12 (unknown origin) expressed in Escherichia coli BL21 (DE2) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 787.95, ALogP 7.43, HBA 11, HBD 0, PSA 128.29, QED 0.21
Compound (SMILES): Cc1cccc(Cn2ccc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)c1
InChIKey: IXCWIEAIJGSNQZ-HLIPFELVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 486.55, ALogP 1.03, HBA 10, HBD 3, PSA 162.32, QED 0.37
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: KXUXIJQYOMQECK-OBNPVOHOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 488, ALogP 5.27, HBA 6, HBD 3, PSA 98.83, QED 0.32
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ccnc3ccc-2cc13
InChIKey: SVVPWFQAOJGFRQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using Luciferin-ME as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.62, ALogP 4.07, HBA 7, HBD 2, PSA 113.52, QED 0.38
Compound (SMILES): Cc1ncc(-c2nc(-c3cc(S(=O)(=O)N[C@H]4CC[C@H](O)CC4)ccc3C)cnc2N)s1
InChIKey: IRSBDEIZBPKIFF-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phosphorylation preincubated for 30 mins followed by MIP1alpha stimulation for 3 mins by fluorescence analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.6, ALogP 3.05, HBA 8, HBD 3, PSA 131.09, QED 0.53
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: VFUSOVNUCLAYBM-VMLCMGRWSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 530.08, ALogP 5.42, HBA 6, HBD 3, PSA 89.18, QED 0.26
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3Cl)n2)C[C@@H]1O
InChIKey: UKXNNPGADCVLBH-CLCXKQKWSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 506.97, ALogP 1.38, HBA 10, HBD 3, PSA 162.32, QED 0.36
Compound (SMILES): Nc1nc(Cl)c2nc(N)n(Cc3ccc(F)c(Cl)c3)c2n1
InChIKey: FKFCCMODCUOPOM-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal Grp94 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 327.15, ALogP 2.48, HBA 6, HBD 2, PSA 95.64, QED 0.71
Compound (SMILES): O[C@@H](CNCc1ccccc1)[C@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: SXFRVTNEKMZFOT-ACHIHNKUSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as reduction in [3H]GABA uptake incubated for 10 mins
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 464.65, ALogP 5.56, HBA 3, HBD 3, PSA 44.29, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C\c2ccc(Cl)cc2)cc1
InChIKey: QHPDCMDQHXVCFX-MFOYZWKCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 by stopped-flow CO2 hydration assay
Measurement: Ki = 660.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 337.79, ALogP 1.75, HBA 4, HBD 2, PSA 101.62, QED 0.66
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: ZAXQEAJPJNIAPN-KRFMAMIKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 958.64, ALogP 2.78, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1ccc2cc1C(=O)NCc1ccc(s1)-c1ncnc3cc(sc13)-c1cnc(OC)c(c1)NS2(=O)=O
InChIKey: NTSRRTDSNYXRJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hrs by ADP hunter plus assay
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 565.66, ALogP 4.54, HBA 10, HBD 2, PSA 132.4, QED 0.32
Compound (SMILES): Cc1c(Cl)cccc1OCc1[nH]c2nc(-c3ccccc3)nn2c(=O)c1C
InChIKey: XKBQJDMUVHWBMU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from FABP3 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 380.84, ALogP 3.93, HBA 5, HBD 1, PSA 72.28, QED 0.58
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: BOPKUYSMZZAJBQ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.06, ALogP 5.26, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cccc(F)c43)C[C@@H]21
InChIKey: XNUPGPWBJNYPSC-PXFYCIBDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 411.91, ALogP 5.23, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Br)cc2)cc1
InChIKey: DXMNNQKTEBVYKD-GFMRDNFCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 by stopped-flow CO2 hydration assay
Measurement: Ki = 2289 nM (pChEMBL 5.639999866485596)
Descriptors: MW 536.43, ALogP 2.7, HBA 6, HBD 2, PSA 135.76, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WJFJMZPLMDARIZ-JVACCQEYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB1 cells assessed as stimulation of beta-arrestin 1 recruitment by multimode plate reader
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 916.06, ALogP -5.32, HBA 12, HBD 18, PSA 452.72, QED 0.03
Compound (SMILES): Nc1nc(Cl)c2c(n1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C2
InChIKey: VPULZPFYNNWXPO-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal Grp94 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 343.6, ALogP 3.11, HBA 4, HBD 1, PSA 72.11, QED 0.85
Compound (SMILES): Cc1cccc(CNCCOc2cccc3c2[nH]c(=O)n3Cc2ccccc2)c1
InChIKey: HAJBVPAHTUVAOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using ATC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 1796 nM (pChEMBL 5.75)
Descriptors: MW 387.48, ALogP 3.85, HBA 4, HBD 2, PSA 59.05, QED 0.45
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(F)cc43)C[C@@H]21
InChIKey: QJWFVIVYQTUNSR-DNCGZWEUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 411.91, ALogP 5.23, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: BOADXZOXJDNMTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 463.6, ALogP 3.98, HBA 5, HBD 0, PSA 60.93, QED 0.5
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Br)cc4F)CC3)c2n1
InChIKey: FKYJTRSZYAUQIF-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 1882 nM (pChEMBL 5.71999979019165)
Descriptors: MW 491.38, ALogP 4.48, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCC/C=C/COc3cccc2c3)cc1OC
InChIKey: CJICCQJQZUCWHW-LCWXHYGYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12 (unknown origin) expressed in Escherichia coli BL21 (DE2) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 1008 nM (pChEMBL 6)
Descriptors: MW 741.92, ALogP 8.4, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): O=C(O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: LIXFMKDDQVDRQF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXRgamma transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.7, ALogP 5.91, HBA 3, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3cccnc3)ccc2F)c1
InChIKey: SECDZDWRLPONSX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 538.55, ALogP 5.23, HBA 6, HBD 3, PSA 97.86, QED 0.25
Compound (SMILES): CCOc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: JAYJCKDEPAKXQN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 369.2, ALogP 3.76, HBA 4, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): COc1ccc(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: QEXVTTMBUODJLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QYYZXEPEVBXNNA-QGZVFWFLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC ligand binding domain incubated for 30 mins by scintillation proximity binding assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3c(C)nc4ccc(F)cc43)C[C@@H]21
InChIKey: NECGITWPQWCZSJ-MZSWFSNMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO by manual patch clamp method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.94, ALogP 5.54, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): O=C(CCCCCCCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: LEMAWFGKUOAYFC-LSXRPJQPSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1035.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: PRXDKQXVDAQOOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of full length human CA9 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3279 nM (pChEMBL 5.480000019073486)
Descriptors: MW 379.46, ALogP 0.99, HBA 5, HBD 1, PSA 100.78, QED 0.86
Compound (SMILES): O=C(CCCOc1ccc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc1)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: BEYPVZLSMWIZRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Kd = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 683.77, ALogP 3.43, HBA 9, HBD 5, PSA 191.69, QED 0.11
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: KDWBGQNKDSYKCT-NPZFNFPTSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 487.01, ALogP 5.87, HBA 5, HBD 3, PSA 85.94, QED 0.3
Compound (SMILES): CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1
InChIKey: MMVLETOTGHDVPQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by Ambit kinase assay
Measurement: IC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 526.07, ALogP 5.37, HBA 8, HBD 3, PSA 104.3, QED 0.23
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCC/C=C/COc3cccc2c3)cc1OC
InChIKey: YBURQPQNUVSQHI-LCWXHYGYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12.6 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition assay
Measurement: Kd = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 741.92, ALogP 8.4, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(CC5CCC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1
InChIKey: ZNORSSZINYHFFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Mus musculus
UniProt: Q60805
Assay: Inhibition of Mer in mouse BaF3 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 671.75, ALogP 4.61, HBA 10, HBD 1, PSA 114.59, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: XFWKZAVAUFWTHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 522.59, ALogP 1.62, HBA 11, HBD 1, PSA 141.59, QED 0.36
Compound (SMILES): Cn1nc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2CCC=O)c2ccccc2c1=O
InChIKey: OURYKCRLLYNLDL-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL2-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 531.43, ALogP 3.74, HBA 9, HBD 1, PSA 111.77, QED 0.26
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccccc1F
InChIKey: AFEWMOFTNZUAGI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 378.48, ALogP 2.48, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): CCCCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: GTZGOAZVYIYKPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 425.36, ALogP 3.82, HBA 7, HBD 1, PSA 80.4, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: AIJPTCVDEDYCCU-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by beta scintillation counting analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 433.9, ALogP 1.53, HBA 9, HBD 4, PSA 125.55, QED 0.31
Compound (SMILES): C/C(=N/NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: XIURORBNBSCAQM-BOPFTXTBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 321.7 nM (pChEMBL 6.489999771118164)
Descriptors: MW 317.37, ALogP 1.49, HBA 4, HBD 2, PSA 101.62, QED 0.66
Compound (SMILES): CC(C)(O)COc1ncc(CO)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: PEZFRUJDBWZEJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.42, ALogP 1.79, HBA 6, HBD 2, PSA 96.72, QED 0.82
Compound (SMILES): Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2CCC(=O)O)c2ccccc2c1=O
InChIKey: APRYGLLMCLFANI-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL2-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 631.59, ALogP 5.97, HBA 9, HBD 2, PSA 132, QED 0.12
Compound (SMILES): Fc1cc2[nH]ncc2c2c3c(c(-c4c[nH]nc4C(F)(F)F)nc12)C1CCC3C1
InChIKey: DMTKMRCNVGYHOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) in presence of [32P]gammaATP by image analyser
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 387.34, ALogP 5.02, HBA 3, HBD 2, PSA 70.25, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCC6CC6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: GJSPIQPSTCHNDQ-DPODCYPTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat delta opioid receptor expressed in CHO cell membrane incubated for 1 hr by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 844.3 nM (pChEMBL 6.070000171661377)
Descriptors: MW 526.72, ALogP 5.91, HBA 5, HBD 1, PSA 42.96, QED 0.46
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6occc6c5=O)cc4)CC3)c2c1
InChIKey: RLGFCRXXEKJBKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5-HT2c (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.6, ALogP 5.08, HBA 6, HBD 1, PSA 81.2, QED 0.32
Compound (SMILES): Cc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2ccccc2n1
InChIKey: RHXWVECCRZQYPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.42, ALogP 7, HBA 3, HBD 2, PSA 63.25, QED 0.36
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
InChIKey: WIZIQUFUGUEWKY-KRWDZBQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.51, ALogP 3.27, HBA 7, HBD 3, PSA 149.23, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CN(C=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WSYNGRJEQCLVHJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900). Various concentrations of test ligands in 0.1 microlitres DMSO were dispensed to assay plates using an Echo acoustic dispenser. Two pre-mixes were prepared and incubated for 1 h at room temp in the dark. Pre-mix 1 comprised 100 nM Protein (Biotinylated HN-Avi-MBP-TCS-hRORÎ³ (258-518)) and 60 nM Streptavidin APC in assay buffer, 50 mM MOPS pH7.4, 50 mM KF, 0.003% (w/v) CHAPS, 10 mM DTT and 0.01% (w/v) BSA and pre-mix 2 comprised 160 nM biotinylated SRC-1 peptide (NCOA1-677-700) and 20 nM Europium-W8044 labelled Streptavidin in assay buffer. Five microlitres of pre-mix 2 was dispensed to assay plates containing 0.1 microlitres of test compound and was incubated for 15 minutes prior to adding five microlitres of pre-mix 1. Plates were incubated at room temperature for 1 hour in the dark, prior to reading in a Pherastar multi-mode plate reader using HTRF filter set (ex 320, em 612 and 665). The FRET signal at 665 nm was divided by the signal at 612 nm and multiplied by 10,000 to generate a signal ratio value for each well. The raw data was transformed to % effect using the equation:Compound % effect=100*[(Xâmin)/(maxâmin)],where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.41, ALogP 3.05, HBA 5, HBD 2, PSA 103.78, QED 0.48
Compound (SMILES): CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1
InChIKey: SNRJMCFONYURHR-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 by CRA
Measurement: EC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 371.44, ALogP 4.39, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): c1ccc(-c2ccccc2-c2nnc(SSc3nnc(-c4ccccc4-c4ccccc4)[nH]3)[nH]2)cc1
InChIKey: GXWRXZRJMKEHCS-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 26.36 nM (pChEMBL 7.579999923706055)
Descriptors: MW 504.64, ALogP 7.39, HBA 6, HBD 2, PSA 83.14, QED 0.22
Compound (SMILES): Cc1nc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: OEZKKDCJMKYYHK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged MER (unknown origin) transfected in Cos-7cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.5, ALogP 3.74, HBA 9, HBD 0, PSA 90.17, QED 0.42
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: QGOJFKKLWHNNFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 613.7, ALogP 2.68, HBA 12, HBD 2, PSA 169.83, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(C(F)(F)F)cc2)cc1
InChIKey: JFMKDAQSROWHEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.38, ALogP 2.08, HBA 4, HBD 3, PSA 101.29, QED 0.71
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)C[C@@H]1O
InChIKey: KIDRXSDFGBELIZ-MDZRGWNJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using SUMO2 as substrate incubated for 60 mins in presence of ATP and PPi by pyrophosphate exchange assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.53, ALogP 0.72, HBA 10, HBD 3, PSA 162.32, QED 0.38
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4C(=O)CN3CCS(=O)(=O)CC3)ncc2F)cn1
InChIKey: LWMFNMXXGFQOGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to end residues) using GGEEEEYFELVKKKK as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 524.58, ALogP 1.76, HBA 10, HBD 1, PSA 137.11, QED 0.49
Compound (SMILES): CCN(CCCOc1ccc2c(c1)NC(=O)CC2)CC1CC1c1cc(F)ccc1OC
InChIKey: OIXWMGVKJCJKNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 426.53, ALogP 4.61, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UWUFLRUKCINCJX-IHUJYYAPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 775.92, ALogP -0.48, HBA 10, HBD 11, PSA 292.85, QED 0.06
Compound (SMILES): O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: MQMVLFAEBALNCN-VQVSISRWSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 1507.83
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C(=O)CC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: DHCWXFBJENWPOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Mus musculus
UniProt: Q60805
Assay: Inhibition of Mer in mouse BaF3 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 659.69, ALogP 4.27, HBA 10, HBD 1, PSA 131.66, QED 0.3
Compound (SMILES): Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C)C3)sc3nccc1c23
InChIKey: ALWVLSMEYFYJRT-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 513.62, ALogP 5.9, HBA 6, HBD 2, PSA 86.8, QED 0.35
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCCc4ccccc43)cs2)C[C@@H]1O
InChIKey: QJRYTABJLBDESL-LBXXQKFWSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 529.64, ALogP 1.78, HBA 10, HBD 4, PSA 156.53, QED 0.32
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3ncccc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: HYMHVNNHIASECU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 454.56, ALogP 2.06, HBA 10, HBD 3, PSA 119.4, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5ccccc45)n3)cc2)CC1
InChIKey: OLXWBUJYFIIWAY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.5, ALogP 4.04, HBA 5, HBD 2, PSA 77.15, QED 0.53
Compound (SMILES): COc1ccc(C(=O)CNc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: WGIUXWZEBSLPAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 189.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 320.37, ALogP 1.64, HBA 5, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): Cn1cnc2ncn(Cc3nn([C@H]4C[C@H](c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21
InChIKey: CYWFSLKYTRCPPA-MQMHXKEQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO cells measured by calcium based FLIPR assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 412.84, ALogP 2.1, HBA 9, HBD 0, PSA 100.74, QED 0.51
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3CO)n1)CN(C)CC2
InChIKey: BNZFLUIBCNIAJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-human CD3 stimulated human Jurkat T cells assessed as inhibition of SLP76 phosphorylation preincubated for 10 mins followed by anti-human CD3 stimulation and measured after 60 mins by Western blot analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 434.5, ALogP 2.55, HBA 8, HBD 4, PSA 125.63, QED 0.45
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C2CC2C)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: SUOLWQJQWDOGPH-LSZSVODISA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein (unknown origin) assessed as inhibition constant using D-Pro-Phe,Arg,pNa,2HCl as substrate preincubated for 10 mins followed by substrate addition
Measurement: Ki = 191.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 673.1, ALogP 5.64, HBA 7, HBD 6, PSA 178.44, QED 0.1
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(Br)ccnc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: KSCBSHLEWGZVON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 533.46, ALogP 2.82, HBA 10, HBD 3, PSA 119.4, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WUZNZQZEJJUMBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900). Various concentrations of test ligands in 0.1 microlitres DMSO were dispensed to assay plates using an Echo acoustic dispenser. Two pre-mixes were prepared and incubated for 1 h at room temp in the dark. Pre-mix 1 comprised 100 nM Protein (Biotinylated HN-Avi-MBP-TCS-hRORÎ³ (258-518)) and 60 nM Streptavidin APC in assay buffer, 50 mM MOPS pH7.4, 50 mM KF, 0.003% (w/v) CHAPS, 10 mM DTT and 0.01% (w/v) BSA and pre-mix 2 comprised 160 nM biotinylated SRC-1 peptide (NCOA1-677-700) and 20 nM Europium-W8044 labelled Streptavidin in assay buffer. Five microlitres of pre-mix 2 was dispensed to assay plates containing 0.1 microlitres of test compound and was incubated for 15 minutes prior to adding five microlitres of pre-mix 1. Plates were incubated at room temperature for 1 hour in the dark, prior to reading in a Pherastar multi-mode plate reader using HTRF filter set (ex 320, em 612 and 665). The FRET signal at 665 nm was divided by the signal at 612 nm and multiplied by 10,000 to generate a signal ratio value for each well. The raw data was transformed to % effect using the equation:Compound % effect=100*[(Xâmin)/(maxâmin)],where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 538.47, ALogP 3.83, HBA 5, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): CNc1cc(Oc2c(F)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ncn1
InChIKey: CQZHACPWDPHMKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 439.34, ALogP 5.25, HBA 5, HBD 3, PSA 88.17, QED 0.47