lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: MPLFGWFRVWQFNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 532.63, ALogP 4.87, HBA 5, HBD 0, PSA 56.75, QED 0.45
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O
InChIKey: MZYFUTAKZNZIFC-ZDUSSCGKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDHK1 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 409.87, ALogP 4.5, HBA 5, HBD 2, PSA 86.55, QED 0.61
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ccccn2)c1
InChIKey: RLBBJINJWALGGU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of rat NaV1.7 at -125 mV holding potential yielding 20 to 50% inactivation after 3 to 5 mins by PatchXpress automated electrophysiology method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 419.41, ALogP 6.08, HBA 3, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): CCCOC(c1cc2nccc(C(=O)O)c2[nH]1)c1ccccc1Cl
InChIKey: NXCXDWJNFKFGCO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using biotinylated H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins in presence of 25 uM alpha-KG by AlphaLisa assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 344.8, ALogP 4.43, HBA 3, HBD 2, PSA 75.21, QED 0.69
Compound (SMILES): O=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn1)CC2
InChIKey: HMTQTKXSPAGAQJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of PXR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.51, ALogP 5.9, HBA 4, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): O=c1oc2c([N+](=O)[O-])c(O)c(Br)cc2cc1-c1nnn[nH]1
InChIKey: AQJFPDDDKBWBAG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells assessed as inhibition constant using furimazine as substrate incubated for 30 mins followed by substrate addition by in presence of 10-(4-(2-(4-(4-((2,8-dicarboxy-6-hydroxy-10-methylpyrido[3,2-g]quinolin-4-yl)oxy)butyl)-1H-1,2,3-triazol-1-yl)ethoxy)phenyl)-5,5-difluoro-2,7,9-trimethyl-5H-imidazo[1,2-c]pyrrolo[2,1-f][1,3,2]diazaborinin-6-ium-5-uide
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 354.08, ALogP 1.35, HBA 8, HBD 2, PSA 148.04, QED 0.4
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCCCCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: DNLVWUGWSPNABX-AREMUKBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at renilla luciferase-tagged human dopamine D2 receptor expressed in HEK293 cells coexpressing mVenus-fused beta-arrestin 2 assessed as induction of beta-arrestin 2 recruitment by BRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 532.73, ALogP 5.81, HBA 6, HBD 2, PSA 77.29, QED 0.24
Compound (SMILES): CC(=O)N(C)Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: DETMXRBVADAKAO-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 471.94, ALogP 4.53, HBA 4, HBD 1, PSA 71.41, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2
InChIKey: XDYOZBDORGQQDV-XKKHQZTASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3beta (unknown origin) after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 497.5, ALogP 0.32, HBA 10, HBD 6, PSA 162.1, QED 0.19
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NC[C@@H](O)CO)c2)nc(C(F)(F)F)c1
InChIKey: RGGVYVZFTJNTOA-UTONKHPSSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 385.34, ALogP 1.43, HBA 6, HBD 4, PSA 117.7, QED 0.57
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCCN(Cc3ccc(C(N)=O)cc3)C2)nc2ccsc12
InChIKey: FEWSRHFOOGYBFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 512.64, ALogP 5.15, HBA 8, HBD 2, PSA 117.16, QED 0.35
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2ccc(Cl)cn2)n1
InChIKey: DDVREPFHKISWAF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.76, ALogP 4.02, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
InChIKey: JXSFBKRZYZNXNV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH in human A673 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fluorescence assay
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 556.67, ALogP 5.48, HBA 7, HBD 2, PSA 128.17, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(CCCO)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: MMTJMDKKUIMADW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin incubated for 2 to 90 mins by HTFR assay
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 487.54, ALogP 5.08, HBA 6, HBD 4, PSA 112.16, QED 0.23
Compound (SMILES): O=c1[nH]c(-c2ccc(Oc3ccc(Cl)cc3Cl)cc2)nc2ccccc12
InChIKey: WZIWFRGFPDGUDG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in yeast microsomal membranes using dibenzylfluorescein as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.23, ALogP 5.69, HBA 3, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCOc2ccc3oc(=O)ccc3c2)cc1
InChIKey: STRMNDIHFLXQEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 393.48, ALogP 4.29, HBA 4, HBD 1, PSA 68.54, QED 0.46
Compound (SMILES): N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OCc2ccccn2)cc1
InChIKey: CFBCSWPEJOEMIS-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 402.46, ALogP 2.28, HBA 7, HBD 1, PSA 110.06, QED 0.7
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WBNOICUDTXIEJB-WRIZEAHVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3beta (unknown origin) after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 483.48, ALogP 0.01, HBA 10, HBD 6, PSA 162.1, QED 0.19
Compound (SMILES): Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: BYBYAQSZISPRRE-JEBHESKQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Allosteric modulation of human urotensin-2 receptor expressed in HEK293 cells assessed as change in human urotensin-2-induced G12 activation by measuring urotensin-2 pEC50 at 10'-5 M preincubated for 30 mins followed by urotensin-2 addition by BRET assay (Rvb = 6.31 +/- 0.17 No_unit)
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 516.65, ALogP 6.66, HBA 4, HBD 2, PSA 82.16, QED 0.24
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc2ccccc2c1
InChIKey: GDOGDBXKIOVXLE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 480.03, ALogP 5.43, HBA 3, HBD 2, PSA 65.2, QED 0.35
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: PDJLHUHTIYCYTA-LBPRGKRZSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 283.34, ALogP 1.97, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: PZSBTAXVTQZJQR-ZMHPAJMFSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using beta-D-glycopyranoside after 10 to 30 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 665.47, ALogP 2.4, HBA 6, HBD 5, PSA 114.29, QED 0.12
Compound (SMILES): Oc1ccc(-c2cc3c(Cl)c(O)c(Cl)c(O)c3[se]2)cc1
InChIKey: ZEALFPKSZBYHID-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 4 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 374.08
Compound (SMILES): Cc1cccc(CN2CCn3cc(-c4nc(Nc5ccnn5C)ncc4C)cc3C2=O)n1
InChIKey: KZNKCUQAIPNSJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 60 uM ATP
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 428.5, ALogP 3.09, HBA 8, HBD 1, PSA 93.76, QED 0.53
Compound (SMILES): Nc1nc(N)c(Cl)c(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc[nH]n2)C2CC2)n1
InChIKey: DFVUHSDKNGVARV-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta in PTEN-deficient human PC3 cells assessed as decrease in AKT phosphorylation at ser473 after 2 hrs by TR-FRET assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 458.31, ALogP 2.93, HBA 9, HBD 4, PSA 153.42, QED 0.36
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZUJZDYCGJDKQJV-GNDHHEKASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 950.11, ALogP -1.11, HBA 10, HBD 10, PSA 297.35, QED 0.06
Compound (SMILES): COc1ccccc1CNC[C@@H]1C[C@H]1c1cc(F)ccc1OC.Cl
InChIKey: KNTRIIJGIFKPED-KUARMEPBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): C#CC[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QCPJTEUURKCRNT-BHIFYINESA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 455.5, ALogP 2.03, HBA 4, HBD 4, PSA 135.51, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WQIHSOXKRYCWEW-RMGWGXNZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTRF method
Measurement: EC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1681.03
Compound (SMILES): Cc1cc(S)c2ncccc2c1
InChIKey: IQQAHBLSCRCHCB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus expression system using substrate 3 preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 175.26, ALogP 2.83, HBA 2, HBD 1, PSA 12.89, QED 0.61
Compound (SMILES): Cc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-]
InChIKey: BHTUUDSDKHJFKW-QHGLUPRGSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.25, ALogP 0.97, HBA 6, HBD 4, PSA 163.99, QED 0.33
Compound (SMILES): COc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: WHXDDBVDBDKPNZ-AWEZNQCLSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: Q04844
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3cccc(Cl)c3)C=C1C(N)=O)C2
InChIKey: JEGKSGQGZBQTIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.94, ALogP 4.12, HBA 5, HBD 1, PSA 81.86, QED 0.68
Compound (SMILES): COCCNCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: LPIHDMXDUPXXEU-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 473.96, ALogP 4.29, HBA 5, HBD 2, PSA 72.36, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
InChIKey: SKDBXDGKLQALIZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 597.68, ALogP 4.71, HBA 11, HBD 3, PSA 158.48, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3[Se]C3CCOC32)cc1
InChIKey: MPKIHLSBWNUPRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 394.35
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(=O)O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AMUYUEZTHLLINL-MHMIHQHRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Human SGLT1 Inhibition Assay: Human sodium/glucose co-transporter type 1 (SGLT1; accession number NP_000334; GI: 4507031) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT1-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT1-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT1 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT1 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were also added to cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.98, ALogP 3.02, HBA 7, HBD 4, PSA 116.45, QED 0.4
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc3[nH]c(N)nc3c2)c1
InChIKey: BIOWNCLYQIVDGS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to S1PR1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.5, ALogP 4.01, HBA 5, HBD 2, PSA 98.07, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)cc1
InChIKey: RIUFXWHYQAUEAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 by calcium flux based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.24, ALogP 4, HBA 3, HBD 1, PSA 61.7, QED 0.78
Compound (SMILES): C[N+]12CCCC1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): OCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1
InChIKey: HLKIWJNLTMGQET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminally GST-tagged EGFR L858R/T790M/C797S triple mutant expressed in baculovirus in Sf9 insect cells preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 412.47, ALogP 5.35, HBA 3, HBD 3, PSA 77.59, QED 0.35
Compound (SMILES): CCCS(=O)(=O)N[C@H]1C[C@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: IUEWXNHSKRWHDY-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 >= 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 323.42, ALogP 1.25, HBA 5, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1
InChIKey: CXIAQODEXQORTN-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human JeKo1 cells assessed as reduction in Akt phosphorylation at Ser473 residue preincubated for 60 mins followed by Anti-IgM stimulation for 10 mins by TR-FRET assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 572.74, ALogP 3.91, HBA 11, HBD 2, PSA 124.81, QED 0.29
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: FVGILVJTMOEWMR-UHDJGPCESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential after 3 mins by QPatch test
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.48, ALogP 5.98, HBA 1, HBD 1, PSA 19.03, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1
InChIKey: CLDNGVXOQQESLI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH in human A673 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fluorescence assay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 584.6, ALogP 5.62, HBA 7, HBD 2, PSA 128.17, QED 0.26
Compound (SMILES): CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O
InChIKey: FWCVZAQENIZVMY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using in human liver microsomes using midazolam as substrate after 5 to 15 mins
Measurement: IC50 = 81900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 337.38, ALogP 3.62, HBA 6, HBD 1, PSA 77.24, QED 0.7
Compound (SMILES): COc1nc(C2=NOC[C@H](c3cc4ccccc4o3)N2)ccc1-n1cnc(C)c1
InChIKey: YOJYAOMAAVBZQG-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.42, ALogP 3.35, HBA 8, HBD 1, PSA 86.7, QED 0.58
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(F)c3)CC2)nc2ccsc12
InChIKey: JDDQNPXLJRUERE-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 513.64, ALogP 6.85, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): C#CCN(CCCCCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1
InChIKey: PSSHUTWSVJPBKP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 390.53, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): Nc1sc(-c2cccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: KMONYHYNVWVKIZ-IYRWRCLLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human A3AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 815.88, ALogP 6.07, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)c4cccnc24)C3=O)cc(C)c1Cl
InChIKey: QEACFIZDFCDWRW-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-Bak-BH3 binding to Bcl-XL (unknown origin) after 1.5 hrs by fluorescence polarization assay
Measurement: Ki > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 710.66, ALogP 8.89, HBA 7, HBD 1, PSA 102.48, QED 0.16
Compound (SMILES): Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc3c(ccn3C)c(=O)[nH]2)cc1
InChIKey: WCPTUQOMNJBIET-CALCHBBNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 78.84, QED 0.52
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccsc12
InChIKey: FSUTULJLVZNXGA-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 8.48 nM (pChEMBL 8.069999694824219)
Descriptors: MW 538.68, ALogP 5.81, HBA 8, HBD 2, PSA 117.16, QED 0.27
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)c(F)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: YPTMZNNBDPEMOK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full length GST-tagged recombinant human DYRK1A expressed in baculovirus expression system
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.46, ALogP 2.84, HBA 7, HBD 2, PSA 125.6, QED 0.5
Compound (SMILES): CN1CCc2c(cccc2Nc2cnn(C)c(=O)c2Cl)C1
InChIKey: YJJYUKCKKSVTAG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of GSK2833930A from human BRD9 incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.78, ALogP 2.17, HBA 5, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): C=CC(=O)Nc1cccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)c1
InChIKey: YFVRNHCFDWIILZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of human TEC using poly[Glu:Tyr] as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition by filter binding method
Measurement: IC50 = 306.45 nM (pChEMBL 6.510000228881836)
Descriptors: MW 371.8, ALogP 4, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccc(F)nc4)cc3)c(N)c2c1C
InChIKey: HAXLKQVEMGYHPJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.5
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-GNDHHEKASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 5 expressed in HEK293 cell mebranes incubated for 1 hr by automatic gamma counting method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O
InChIKey: BMVCSXFOQPYKKC-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.4, ALogP 2.52, HBA 5, HBD 1, PSA 91.96, QED 0.78
Compound (SMILES): FC(F)(F)c1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: XZQBJKPCLITHDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.56, ALogP 4.52, HBA 9, HBD 3, PSA 90.89, QED 0.46
Compound (SMILES): COC(CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)c1ccccc1
InChIKey: CYJVECUASMVXNS-FCSVXRKUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Rluc-tagged MOR receptor (unknown origin) expressed in human SH-5YSY cells co-expressing RGFP-fused to MOR/beta-arrestin-2 assessed as increase in MOR/beta-arrestin-2 protein interaction incubated for 5 mins in presence of coelenterazine by BRET assay
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 351.49, ALogP 4.3, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc21
InChIKey: GPXCDUCDIFDAGL-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as MDM2-pre mRNA exon skipping after 4 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 386.89, ALogP 3.16, HBA 8, HBD 4, PSA 105.71, QED 0.5
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: UZFDWTZKFFINRX-MOROJQBDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by [alpha-32P]ATP assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.32, ALogP 1.88, HBA 12, HBD 3, PSA 148.92, QED 0.33
Compound (SMILES): O=C1COc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2N1
InChIKey: NQUFJLNBHRSFTR-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.5, ALogP 2.35, HBA 8, HBD 2, PSA 91.57, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2c2ccccc2)cc1
InChIKey: UBKCMPKCMMEDIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 424.48, ALogP 2.53, HBA 5, HBD 3, PSA 120.93, QED 0.56
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: MIFCTDCDIAKSQG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.54, ALogP 3.7, HBA 9, HBD 2, PSA 88.09, QED 0.63
Compound (SMILES): CC(=O)[O-].Cc1nc(N(C)C(=O)Cc2ccc(-c3cccc[n+]3C)cc2)sc1S(N)(=O)=O
InChIKey: PALPVUYVWHUXSQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of recombinant human Carbonic anhydrase 5B assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 417.54, ALogP 1.8, HBA 5, HBD 1, PSA 97.24, QED 0.64
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIKey: OQNGITUNHHCSOA-RISCZKNCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 311.35, ALogP 1.83, HBA 6, HBD 2, PSA 105.96, QED 0.9
Compound (SMILES): C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)c2cccc(=O)[nH]2)CO1
InChIKey: QYDASSGXBXGRBS-CKJXQJPGSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of Beta1 subunit in human 20S proteasome using Ac-nLPnLD-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 4762.9 nM (pChEMBL 5.320000171661377)
Descriptors: MW 413.43, ALogP -0.45, HBA 6, HBD 4, PSA 140.89, QED 0.41
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCCCc2ccccc2)C1
InChIKey: FEPLZHWENCAUEC-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at renilla luciferase-tagged human dopamine D2 receptor expressed in HEK293 cells coexpressing mVenus-fused beta-arrestin 2 assessed as reduction in quinpirole-mediated beta-arrestin 2 recruitment preincubated for 15 mins followed by quinpirole addition measured for 1 sec by BRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.56, ALogP 3, HBA 6, HBD 1, PSA 57.42, QED 0.46
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-HZPDHXFCSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): CCc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
InChIKey: SEXPETNWHMVOEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of recombinant human Carbonic anhydrase 5B assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.53, ALogP 2.62, HBA 6, HBD 1, PSA 106.25, QED 0.66
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ncccc2OC(F)F)c1
InChIKey: DGULQSWQLJIZCW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.41, ALogP 6.68, HBA 4, HBD 1, PSA 64.11, QED 0.31
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O
InChIKey: MZYFUTAKZNZIFC-ZDUSSCGKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 in human PC3 cells assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by ELISA
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 409.87, ALogP 4.5, HBA 5, HBD 2, PSA 86.55, QED 0.61
Compound (SMILES): O=c1oc2c([N+](=O)[O-])c(O)c(Br)cc2cc1-c1nnn[nH]1
InChIKey: AQJFPDDDKBWBAG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR-35 in human HT-29 cells incubated for 1 hr by DMR assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 354.08, ALogP 1.35, HBA 8, HBD 2, PSA 148.04, QED 0.4
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCCCCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: DNLVWUGWSPNABX-AREMUKBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at renilla luciferase-tagged human dopamine D2 receptor expressed in HEK293 cells coexpressing mVenus-fused beta-arrestin 2 assessed as reduction in quinpirole-mediated beta-arrestin 2 recruitment preincubated for 15 mins followed by quinpirole addition measured for 1 sec by BRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 532.73, ALogP 5.81, HBA 6, HBD 2, PSA 77.29, QED 0.24
Compound (SMILES): CC(=O)N(C)Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: DETMXRBVADAKAO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 471.94, ALogP 4.53, HBA 4, HBD 1, PSA 71.41, QED 0.44
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCCN(Cc3ccc(C(N)=O)cc3)C2)nc2ccsc12
InChIKey: FEWSRHFOOGYBFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 512.64, ALogP 5.15, HBA 8, HBD 2, PSA 117.16, QED 0.35
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2ccc(Cl)cn2)n1
InChIKey: DDVREPFHKISWAF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 358.76, ALogP 4.02, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
InChIKey: JXSFBKRZYZNXNV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fluorescence assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 556.67, ALogP 5.48, HBA 7, HBD 2, PSA 128.17, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(CCCO)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: MMTJMDKKUIMADW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin incubated for 2 to 90 mins by HTFR assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 487.54, ALogP 5.08, HBA 6, HBD 4, PSA 112.16, QED 0.23
Compound (SMILES): O=c1[nH]c(-c2ccc(Oc3ccc(Cl)cc3Cl)cc2)nc2ccccc12
InChIKey: WZIWFRGFPDGUDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.23, ALogP 5.69, HBA 3, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCOc2ccc3oc(=O)ccc3c2)cc1
InChIKey: STRMNDIHFLXQEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 393.48, ALogP 4.29, HBA 4, HBD 1, PSA 68.54, QED 0.46
Compound (SMILES): Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: BYBYAQSZISPRRE-JEBHESKQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Allosteric modulation of human urotensin-2 receptor expressed in HEK293 cells assessed as change in URP-induced G12 activation by measuring URP pEC50 at 10'-5 M preincubated for 30 mins followed by URP addition by BRET assay (Rvb = 6.75 +/- 0.19 No_unit)
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 516.65, ALogP 6.66, HBA 4, HBD 2, PSA 82.16, QED 0.24
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: PDJLHUHTIYCYTA-LBPRGKRZSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 283.34, ALogP 1.97, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: PZSBTAXVTQZJQR-ZMHPAJMFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 7 by luminescence spectrophotometry
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 665.47, ALogP 2.4, HBA 6, HBD 5, PSA 114.29, QED 0.12
Compound (SMILES): COc1ccccc1CNC[C@@H]1C[C@H]1c1cc(F)ccc1OC.Cl
InChIKey: KNTRIIJGIFKPED-KUARMEPBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): C#CC[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QCPJTEUURKCRNT-BHIFYINESA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 455.5, ALogP 2.03, HBA 4, HBD 4, PSA 135.51, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WQIHSOXKRYCWEW-RMGWGXNZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTRF method
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1681.03
Compound (SMILES): Cc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-]
InChIKey: BHTUUDSDKHJFKW-QHGLUPRGSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.25, ALogP 0.97, HBA 6, HBD 4, PSA 163.99, QED 0.33
Compound (SMILES): COCCNCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: LPIHDMXDUPXXEU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 473.96, ALogP 4.29, HBA 5, HBD 2, PSA 72.36, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
InChIKey: SKDBXDGKLQALIZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) using poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 597.68, ALogP 4.71, HBA 11, HBD 3, PSA 158.48, QED 0.23
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(=O)O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AMUYUEZTHLLINL-MHMIHQHRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Human SGLT2 Inhibition Assay: Human sodium/glucose co-transporter type 2 (SGLT2; accession number P31639; GI:400337) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT2-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT2-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT2 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT2 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were added to the cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.98, ALogP 3.02, HBA 7, HBD 4, PSA 116.45, QED 0.4
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc3[nH]c(N)nc3c2)c1
InChIKey: BIOWNCLYQIVDGS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to S1PR2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.5, ALogP 4.01, HBA 5, HBD 2, PSA 98.07, QED 0.5