lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: BOGJVSLMJJJHFM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 454.62, ALogP 5.24, HBA 6, HBD 0, PSA 43.18, QED 0.29
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(F)cc1C
InChIKey: WAFXLEVXZKWOPT-XNFLFYSQSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 768.79, ALogP 4.46, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(F)c1C(=O)OC)c(=O)n2C
InChIKey: VPIBPNDQIJRYHF-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.52, ALogP 0.82, HBA 10, HBD 1, PSA 117.38, QED 0.42
Compound (SMILES): C[C@@]12COc3ccc(-c4ccccc4)cc3[C@@H]1CCN2
InChIKey: KHEBXGFMXNWBCP-FUHWJXTLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma1 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 265.36, ALogP 3.58, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COCOc1ccc2c(c1OCOC)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: NPWPMBBGPVNIJD-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 355.43, ALogP 3.4, HBA 5, HBD 0, PSA 40.16, QED 0.74
Compound (SMILES): CC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N(C)C
InChIKey: UJGRDBHRKZTRRJ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 370.46, ALogP 1.83, HBA 8, HBD 1, PSA 93.76, QED 0.71
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CCCNC(N)=S)c4ccccc43)CC2)CC1
InChIKey: NBGHZUOQLIHUSD-GRGXKFILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.7, ALogP 5.26, HBA 3, HBD 2, PSA 46.22, QED 0.46
Compound (SMILES): CC1(C)CCS(=O)(=O)c2cc(S(=O)(=O)c3ccc(CN)s3)ccc21
InChIKey: LGXXZQLQVFJPMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.53, ALogP 2.49, HBA 6, HBD 1, PSA 94.3, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1
InChIKey: WGMNFJAFXXXRLZ-GEVKEYJPSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Enzyme kinetic assay (Reaction Biology) (MAPK11)
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 622.79, ALogP 3.26, HBA 7, HBD 3, PSA 141.98, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2CCN(c3ncccc3Br)[C@H](C)C2)cc1Cl
InChIKey: HZCJWMYCYMDXPI-CHWSQXEVSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease E397A mutant (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): N#Cc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1
InChIKey: RRQHWYKEFOHAFM-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 439.52, ALogP 3.84, HBA 7, HBD 1, PSA 85.4, QED 0.36
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(C)S(=O)(=O)CCN(C)C)CC2)n1
InChIKey: ZFZBJUZHFVUOKP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 609.7, ALogP 1.79, HBA 12, HBD 0, PSA 122.05, QED 0.33
Compound (SMILES): Nc1nc2c([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)O[C@@H]3[C@@H]4O)scc2c(=O)[nH]1
InChIKey: ATWRTGLUFWPIFL-MWSGHWIZSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 690.48, ALogP -0.93, HBA 19, HBD 7, PSA 311.83, QED 0.12
Compound (SMILES): CC1(C)C[C@]2(CC[C@H](Nc3cc(Nc4ccc(S(C)(=O)=O)cc4F)ncn3)CC2)CO1
InChIKey: AAEWPABKHHBJEI-FVUUGDKNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.56, ALogP 4.3, HBA 7, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BFIXTZFVFDMGQQ-AFHKQIPJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1837.12
Compound (SMILES): C[C@@]12CN(c3ccc(Br)cc3)c3ccc(Br)cc3[C@@H]1CCN2
InChIKey: PDEWFHSOYCUZAW-FUHWJXTLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma1 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.16, ALogP 5.2, HBA 2, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cn2)CC1)Nc1cccnc1
InChIKey: ITYRVEDPENLOKE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.81, ALogP 1.89, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): CC(=O)N1CCC(c2nsc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1
InChIKey: DUMICWTUDQOWDB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 392.49, ALogP 4.04, HBA 6, HBD 2, PSA 86.8, QED 0.55
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCCOc5ccc(-c6cc(=O)c7ccc(F)cc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ZRQVRUCQNNKBGB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 139.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 881.91, ALogP 8.45, HBA 14, HBD 0, PSA 163.58, QED 0.05
Compound (SMILES): CCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1n[nH]c(=O)cc1C
InChIKey: CBJJVDGOKCKJSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Effect on ZAP70 phosphorylation in human Jurkat cells pre-incubated for 30 mins followed by anti-CD3/CD28 stimulation measured after 10 mins
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 555.68, ALogP 5.05, HBA 6, HBD 3, PSA 125.01, QED 0.32
Compound (SMILES): CC(F)(F)[C@H]1OC[C@]2(c3cc(NC(=O)c4ccc(C(F)(F)F)cn4)ccc3F)N=C(N)SC[C@H]12
InChIKey: XRFGNLFEFGYHSU-JOTOCRJQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in HEK293 cells incubated for 16 to 24 hrs by FRET assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.46, ALogP 4.42, HBA 6, HBD 2, PSA 89.6, QED 0.6
Compound (SMILES): O=C(O)[C@H]1[C@@H]2C[C@H](OC3CCN(c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cn4)CC3)C[C@@H]21
InChIKey: PVTQXWOCZXCWFB-MAMSFEPMSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.49, ALogP 4.74, HBA 5, HBD 2, PSA 91.34, QED 0.54
Compound (SMILES): COc1ccc(C2CC(c3cccc(OS(N)(=O)=O)c3)=NN2C(C)=O)cc1
InChIKey: ODRTWMGDPGOWTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 389.43, ALogP 1.98, HBA 6, HBD 1, PSA 111.29, QED 0.84
Compound (SMILES): O=C(Nc1cccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1)C(F)(F)F
InChIKey: YAYOHXUMNOSODP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 472.47, ALogP 4.17, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1cc(N)cnc1C
InChIKey: RHNPIWMTIYZPPZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant C-terminal RLuc8-fused human D1 receptor expressed in HEK29T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 15 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.38, ALogP 4.88, HBA 5, HBD 1, PSA 74.17, QED 0.58
Compound (SMILES): NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: QRKSTGPKAQGBDD-GGPTZFPQSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3a expressed in insect sf9 cells assessed as reduction in methylated poly(dI-dC)-Poly(dI-dC) level using poly(dI-dC)-poly(dI-dC) as substrate in presence of [3H] SAM incubated for 10 mins by scintillation counting
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 509.52, ALogP -0.62, HBA 11, HBD 6, PSA 225.72, QED 0.21
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CC3)CC1
InChIKey: SJSVMGMRQLCIER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human recombinant dopamine D2 long receptor expressed in CHO-K1 cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 385.53, ALogP 2.97, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): COc1cc(CNC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: CSEFTIOVIZHTNF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using as 7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-Amyloid beta/A4 precursor protein 770 fragment 667-676-(2,4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate salt as substrate incubated for 2 hrs by FRET based florescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 370.49, ALogP 3.47, HBA 5, HBD 1, PSA 42.96, QED 0.77
Compound (SMILES): C=CC(=O)N1CC[C@@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: VNHKOUCVWYOOAC-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by anti-IgM antibody/IL4 stimulation and measured after 16 hrs by flow cytometry
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 519.55, ALogP 4.61, HBA 6, HBD 2, PSA 110.44, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ncc(-c2ccccc2)s1
InChIKey: FAMUJCWHKNRBBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of EC80 CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.81, ALogP 5.11, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): Cc1c(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZIPHZORDFGMXFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 500.52, ALogP 1.89, HBA 11, HBD 2, PSA 192.65, QED 0.16
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIKey: PGWLIRTZVARMHV-WLHGVMLRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 536.73, ALogP 3, HBA 9, HBD 3, PSA 111.88, QED 0.47
Compound (SMILES): Cc1cccc2c1C1=NCCN1C(=S)S2
InChIKey: LBRKPADINYILOC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2cc(F)cc(-c3cccnc3)c2)[nH]c2ccccc21
InChIKey: DJZWMTBYRCKZMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-fusion tagged EGFR del19/T790M/C797S triple mutant (unknown origin) (696 to 1022 residues) expressed in insect cells assessed as decrease in phosphorylation of ULight-poly-GT using poly-GT as substrate in presence of ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.45, ALogP 3.68, HBA 4, HBD 2, PSA 83.27, QED 0.54
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(C[S@](C)(=N)=O)ccn2)ncc1F
InChIKey: YZCUMZWULWOUMD-MUUNZHRXSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.44, ALogP 4.35, HBA 6, HBD 2, PSA 87.96, QED 0.64
Compound (SMILES): Oc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1O
InChIKey: HHMHVPYNIQVEKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.55, ALogP 5.37, HBA 5, HBD 3, PSA 74.61, QED 0.3
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3nc4ccc(Oc5ccnc(C(=O)NC)c5)cc4s3)cc2C(F)(F)F)CC1
InChIKey: SQQPRORGDVPLSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL-1 (unknown origin)
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 613.67, ALogP 5.64, HBA 8, HBD 3, PSA 111.72, QED 0.24
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCNCCc2nc3c(F)cccc3[nH]2)n1
InChIKey: OAJBKJWRLCYNEF-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 442.5, ALogP 3, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): CCn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: AONLPKICQLHFDZ-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 401.81, ALogP 1.77, HBA 6, HBD 3, PSA 118.26, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LOJHQUJRGVWOOG-HBRDJIOLSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 3650.15
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(OC)c(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: CYPUWXZJVPSHHD-IEBWSBKVSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 503.55, ALogP 3.28, HBA 7, HBD 4, PSA 158.41, QED 0.09
Compound (SMILES): Cc1nn2c(=O)cc(C(C)C)[nH]c2c1-c1ccccc1
InChIKey: YKWWNSXYYQEVED-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.33, ALogP 3.12, HBA 3, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1cc2cn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)nc2cc1C
InChIKey: MJJHRLLBIJQZCO-NDEPHWFRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using S-Mephenytoin as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.61, ALogP 7.18, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): Cc1c(-c2ccnc(F)c2)ccc2c1CCNC2=O
InChIKey: GVEZCJBMGMKGGA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia coli BL21 assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.28, ALogP 2.48, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCCN)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: ILFMRQDLKYEUED-DHIUTWEWSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 559.66, ALogP 2.66, HBA 8, HBD 5, PSA 176.23, QED 0.06
Compound (SMILES): Nc1ccccc1NC(=O)c1cnc(NCc2ccccc2)cn1
InChIKey: VNDKSSOLKIUTSX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorescent as substrate measured for 15 mins by fluorescence based microtiter plate assay
Measurement: IC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 319.37, ALogP 2.92, HBA 5, HBD 3, PSA 92.93, QED 0.63
Compound (SMILES): COc1ccc2c(c1OC)-c1ccc(C)c3c1[C@@H](C2)N(C)CC3
InChIKey: AVUWEGVPHVPZJZ-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 2561 nM (pChEMBL 5.590000152587891)
Descriptors: MW 309.41, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): S=C1Sc2ccccc2C2=NCCCN12
InChIKey: NPBNYYVWCOBLJR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.53, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: SQQDNAABOLDJGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 520.66, ALogP 3.36, HBA 8, HBD 1, PSA 86.82, QED 0.4
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc(O)cc2Cl)cc2[nH]ncc12
InChIKey: RKZMBXKNTSFKCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human Gst-tagged JAK1 (850 to 1154 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 40 mins by HTRF assay
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.82, ALogP 3.35, HBA 4, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): NCC1(c2cccc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CCC1
InChIKey: IDMUMGBXJGYJTD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 346.36, ALogP 4.02, HBA 3, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: VBLXAMKAPFQPLZ-XBNNLADJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 676.41, ALogP -1.36, HBA 19, HBD 6, PSA 309.42, QED 0.13
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(Cc5ccccc5)Cc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: XWGYUGFXKPAXLC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 457.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1214.3
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccccc4)cc3s2)S(=O)(=O)CCC(F)(F)F)o1
InChIKey: FSUNAHQRORLLSK-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 561.59, ALogP 3.1, HBA 9, HBD 2, PSA 158.14, QED 0.32
Compound (SMILES): C[N+]1(C[C@@H](CC(=O)[O-])c2cccc(O[C@@H]3CCOC3)c2)CC[C@@H](CCc2ccc3c(n2)NCCC3)C1
InChIKey: YWTMANCVOUNUAR-GINNMVSJSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 493.65, ALogP 2.93, HBA 6, HBD 1, PSA 83.51, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: HUNIQBOSWMLYFZ-KJLJPELSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of C-terminal His6-tagged linked Dengue virus serotype 2 NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) preincubated for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrate addition and measured for 15 mins by fluorescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1499.72
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)NN(Cc1ccc(F)cc1)c1ccccc1
InChIKey: ADKPDCJUAOTYGJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H] Spiperone from human D4.4 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 496.03, ALogP 4.91, HBA 4, HBD 2, PSA 50.85, QED 0.33
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2ccsc12
InChIKey: RGLATECFDUVBGN-KKIGFEGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at recombinant mouse mu opioid receptor expressed in CHO cell membrane assessed as [35]-GTPgammaS binding incubated for 1.5 hrs by scintillation counting method
Measurement: EC50 = 6.21 nM (pChEMBL 8.210000038146973)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(Cc1nn(C)nc1O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VMWMPCWXXQLXIO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of N-terminal GST-tagged recombinant human AKR1C3 His5Gln mutant expressed in Escherichia coli BL21 (DE) Codon Plus RP cells assessed as reduction in NADPH production
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 410.86, ALogP 3.73, HBA 7, HBD 1, PSA 82.17, QED 0.55
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NC(CO)(CO)CO)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: IPNMBHMQDSWLCZ-DNQXCXABSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 620.7, ALogP 1.42, HBA 10, HBD 7, PSA 210.9, QED 0.04
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIKey: QUQQSAYJYFXNAN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase E1202G/T1280I/S2197P mutant in HCV genotype 1b infected in human HuH7 replicon cells after 72 hrs in presence of 50% human serum by luciferase-based reporter assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 611.63, ALogP 6.15, HBA 7, HBD 1, PSA 109.81, QED 0.25
Compound (SMILES): COc1cccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)c1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: OSYVHKWXSHKCNF-KCSSXMTESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 603.66, ALogP 3.71, HBA 11, HBD 1, PSA 161.13, QED 0.12
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: QOEGOFYHVBZIQG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.52, ALogP 3.42, HBA 8, HBD 1, PSA 107.52, QED 0.62
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCOCC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: ZWOUJAABXJJBDH-IDISGSTGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition Assay: Aurora A inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 20 μM ATP and 12 nM Aurora A (Invitrogen cat #PV3612). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 467.53, ALogP 3.85, HBA 6, HBD 2, PSA 92.37, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NCCCc1ccccc1)C[C@H]2O
InChIKey: UVSBTRVDVBPUOS-GHTZIAJQSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of GluN2B (unknown origin)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 325.45, ALogP 3.66, HBA 3, HBD 2, PSA 41.49, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc(C3CC3)no2)cs1
InChIKey: CZAGRYYKMXGPNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 271.32, ALogP 1.32, HBA 6, HBD 1, PSA 99.08, QED 0.91
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: YGHHDWRITNGHCH-KRWDZBQOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G (unknown origin) using Suc-AAPF-pNA as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 1.68, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cccc(Cl)c1Cl.Cl
InChIKey: FQLSPUQWENSFHP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1339 nM (pChEMBL 5.869999885559082)
Descriptors: MW 483.48, ALogP 7.17, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(-c2cnc3cnccn23)cc(C(C)C)c1
InChIKey: LSKXRJGYFZUWDS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant His-tagged c-Kit cytoplasmic domain (544 to 976 residues) expressed in baculovirus expression system using Ser/Thr 6 peptide as substrate after 1 hr in presence of 300 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.58, ALogP 8.02, HBA 4, HBD 1, PSA 59.29, QED 0.24
Compound (SMILES): Cc1cccc2nc(CSC(=S)NCc3cccnc3)cn12
InChIKey: SHLBJLRRZKJCRW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in presence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 328.47, ALogP 3.35, HBA 5, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(-c6ccncc6)cc5)CC4)cn3)nccc12
InChIKey: QOMJHYUHYMCFHT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 477.57, ALogP 3.99, HBA 7, HBD 1, PSA 92.59, QED 0.4
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)ccc21
InChIKey: ZWGAMHPQDKNAGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: TR-FRET Assay: Table 2: Alternatively, the protein kinase activity of the compounds described herein were tested using the ASK1/MAP3K5 assay by Reaction Biology Corp. The assay procedure can be found on Reaction Biology Corp.website at http://www.reactionbiology.com/webapps/site/KinasePDFs/ASK1_MAP3K5.pdf. ASK1/MAP3K5 was used as the protein kinase and 20 μM of myelin basic protein (MBP) and 10 μM ATP were used as the substrate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 353.36, ALogP 2.9, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CC[C@H]3CCN3C)cc(F)c2F)c1
InChIKey: STGWAFUVRUKRNW-KRWDZBQOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 345.44, ALogP 3.67, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4cnc5c(c4)ncn5C)c3c2)n1
InChIKey: RQVLGMREYUFLPQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human MOLM13 cells assessed as suppression of HoxA9 gene after 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 476.54, ALogP 5.59, HBA 9, HBD 2, PSA 94.71, QED 0.32
Compound (SMILES): CCOc1ccc(F)cc1C1CC1CNCCCSc1nnc(-c2ccccc2)n1C.Cl
InChIKey: DVKQTIHLIKEUQM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.59, ALogP 4.9, HBA 6, HBD 1, PSA 51.97, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2cccc(Br)c2)=N/O)cc1
InChIKey: JTFSBCMCIQMTHT-LTGZKZEYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 440.32, ALogP 1.83, HBA 5, HBD 3, PSA 121.85, QED 0.35
Compound (SMILES): CN[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: GOCYJZXOENAQQP-JAPLIAJXSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 946.08, ALogP -1.97, HBA 12, HBD 13, PSA 369.04, QED 0.02
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(Cc5ccncc5)Cc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: XHMSFJHWXAOBPC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1215.29
Compound (SMILES): Cn1nc(-c2nn(C3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cc1C(C)(C)O
InChIKey: OKVLLXMYIJJTQN-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3 in human NK92 cells assessed as reduction in IL2-induced STAT5 phosphorylation preincubated for 1 hr followed by IL2 stimulation and measured after 20 mins by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.48, ALogP 1.11, HBA 10, HBD 2, PSA 151.77, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)[C@@H](C)O
InChIKey: OSCQGDIKEUNOAP-XNQSZOFZSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 641.8, ALogP 2.05, HBA 8, HBD 5, PSA 216.45, QED 0.1
Compound (SMILES): Cn1cc(-c2cc3nccnc3c(OC[C@H]3CCCNC3)n2)cn1
InChIKey: NYXQIXYXIOVJPB-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cell membranes after 2 hrs by cy3b-dofetilide-based fluorescence polarization assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.39, ALogP 1.8, HBA 7, HBD 1, PSA 77.75, QED 0.79
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: YOCHWMLSHMATRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 404.4, ALogP 1.87, HBA 7, HBD 1, PSA 145.2, QED 0.59
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Nc1cccc2ncccc12
InChIKey: WGZHCVMUAKFOIG-SDNWHVSQSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 deacylation activity using fluorogenic p53 (Arg-His-Lys-Lys(Ac)) (379 to 382 residues) as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): COC(=O)Nc1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1
InChIKey: WFKGXYJYRVHFRO-VIFPVBQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 M Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 373.8, ALogP 3.32, HBA 6, HBD 3, PSA 109, QED 0.65
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(P(C)(=O)O)c2)o1
InChIKey: FKPYKQOAWVRRMM-QGZVFWFLSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.47, ALogP 2.32, HBA 6, HBD 4, PSA 149.18, QED 0.09
Compound (SMILES): Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(CN)CCC2)c1
InChIKey: FDCMEPRGSNNHNX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.38, ALogP 4.33, HBA 3, HBD 2, PSA 67.59, QED 0.73
Compound (SMILES): Cc1nnc(Cn2ccc3ncc(-c4ccc(F)c(C)c4)cc32)o1
InChIKey: RPFRKCVXNUCBIT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.34, ALogP 3.89, HBA 5, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AFHUURALZPGBOL-YIPNQBBMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 676.78, ALogP -1.07, HBA 7, HBD 10, PSA 280.27, QED 0.04
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(F)cc2F)s1
InChIKey: BIRXGLNJESDGTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of EC80 CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.8, ALogP 5.99, HBA 2, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: FWZVIJITEDDOMU-YYTVJKPMSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 878.01, ALogP -3.09, HBA 12, HBD 13, PSA 360.42, QED 0.02
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3)nc2c1)c1ccc(Cl)s1
InChIKey: UULHOJNKPYCLSZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 596.11, ALogP 6.96, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3F)sc2n1
InChIKey: GVKYPTCJVOSRQA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.52, ALogP 2.71, HBA 6, HBD 3, PSA 83.28, QED 0.6