lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: XZYFGXZTMWAXRL-QKVZEHDSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTRF method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1743.06
Compound (SMILES): Cc1cc2c(cc1C)-c1occ(C)c1C(=O)C2=O
InChIKey: VCBCAXHKNPCVCB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Substrate activity at NQO1 in human H1650 cells assessed as NQO1-mediated two-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 240.26, ALogP 3.25, HBA 3, HBD 0, PSA 47.28, QED 0.66
Compound (SMILES): CCCN(CCCCOc1ccc2ccnn2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: JQXMVFBXXAKVDC-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai2 after 10 mins by BRET assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
InChIKey: RWMHVMBWEZTTSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing (EA)beta-arrestin2 assessed as induction of beta-arrestin2 recruitment after 5 hrs by chemiluminescence assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.58, ALogP 3.49, HBA 6, HBD 3, PSA 97.9, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: MZFAZCYLMYZDDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2SR expressed in HEK293 cells incubated for 5 hrs by beta-Arrestin 2 recruitment assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 263.3, ALogP 0.47, HBA 5, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2O
InChIKey: FPVHORFNDSKMPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 Receptor Antagonism Activity Test: The D2 receptor antagonism activity test (The antagonism activity of test compounds on D2 receptor expressing human recombinant D2 receptor in HEK293 cells) was performed using LANCE cAMP 384 Kit (Product of USA PerkinElmer Inc.). The D2 antagonism activity of test compounds was evaluated through their inhibition on dopamine-induced decrease of cAMP production in HEK293 cells. cAMP concentration test was performed according to the method documented in the kit instructions. The concentration of the test compounds was 0.1 nM-10000 nM, risperidone was used as a positive control, IC50 value was calculated by the Excelfit software
Measurement: IC50 = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 424.57, ALogP 2.96, HBA 7, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OQGPQUZUXZJICZ-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 475.87, ALogP 1.23, HBA 12, HBD 3, PSA 148.92, QED 0.37
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: IFPHRQQBRZZIOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.38, ALogP 0.6, HBA 10, HBD 1, PSA 115.41, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
InChIKey: WEQRXDXDFLBIDK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.44, ALogP 4.06, HBA 6, HBD 3, PSA 100.42, QED 0.47
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: UDNJJABYGHGSGZ-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of recombinant human PDK4 in presence of E1 protein and PDC core E2/E3BP incubated for 10 mins by titration assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 503.58, ALogP 0.41, HBA 8, HBD 5, PSA 179.29, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: GIODDBAYPWNJIQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 357.42, ALogP 4.89, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc12
InChIKey: NHLHTGDNMWUOMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2SR expressed in HEK293 cells incubated for 5 hrs by beta-Arrestin 2 recruitment assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 461.52, ALogP 2.68, HBA 8, HBD 2, PSA 103.17, QED 0.31
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of human BMX
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIKey: VQKRYESCJYNAOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in F1pIn CHO cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 408.46, ALogP 2.06, HBA 6, HBD 1, PSA 82.02, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=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@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: FEFWDDKHEOVPCG-VOOUCTBASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1569.82
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3cccnc23)cc1
InChIKey: BPDQUKCPNSRTTR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged HDAC4 (627 to 1084 residues) expressed in insect cells using Boc-K(Ac)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4438 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(C(F)(F)F)cc2)C1=O
InChIKey: AQWKQPDLUVILLS-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.41, ALogP 2, HBA 5, HBD 2, PSA 126.64, QED 0.53
Compound (SMILES): O=C(c1cc(-c2cn[nH]c2)on1)N1CCC(Cc2ccccc2)CC1
InChIKey: UGNMDLUMXSLIEP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 336.39, ALogP 3.16, HBA 4, HBD 1, PSA 75.02, QED 0.79
Compound (SMILES): Cc1ccc(COC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F
InChIKey: UPDOKFNDDXFBCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 368.45, ALogP 4.37, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CC(=O)c1ccc(OCCCCN2CCN(c3ccncc3)CC2)cc1
InChIKey: AWFMOAFVTVTLRU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 353.47, ALogP 3.27, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(Cl)nc(N)nc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AQOPEYFWBJWJLJ-FCHUYYIVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 631.12, ALogP 2.41, HBA 11, HBD 3, PSA 199.47, QED 0.11
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: WDTQXFIPOWRSCO-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 538.11, ALogP 6.57, HBA 4, HBD 3, PSA 101.29, QED 0.29
Compound (SMILES): Cn1cc(-c2cnc(OCC(F)F)c(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: FTACJEKNWHOBSG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 443.86, ALogP 3.23, HBA 6, HBD 1, PSA 90.29, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1C(F)(F)F
InChIKey: JESCTCQPDHESJC-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3CCN(CC(=O)N(C)C)CC3)ccc2n1
InChIKey: VQAXNUQDAVUXOG-QGZVFWFLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.58, ALogP 5.4, HBA 5, HBD 1, PSA 61.36, QED 0.49
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RUYYRDXOCHFGNX-LXLUIRDXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1717.97
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(Cc4ccccc4)c3=O)noc1-2
InChIKey: PSZVBCYRBGORJH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 458.52, ALogP 3.95, HBA 7, HBD 1, PSA 91.29, QED 0.49
Compound (SMILES): O=C1C(=O)c2cc(Cl)ccc2-c2ccccc21
InChIKey: VDSBRSKMXYUDTA-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 242.66, ALogP 3.39, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): Nc1nccc(Oc2ccc(Nc3nccc4ccn(-c5ccc(F)cc5)c(=O)c34)cc2F)c1N
InChIKey: BXCHJWHYYJSFOY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 472.46, ALogP 4.76, HBA 8, HBD 3, PSA 121.08, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: AQZNJQUJGGDAAI-ZEQRLZLVSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 495.62, ALogP 3.74, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CNCc2csc3ccccc23)cc1
InChIKey: VZPBZSVTRHOFBX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate incubated for 15 mins by fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 312.39, ALogP 3.31, HBA 4, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): Cc1nc(-c2ccc(S(N)(=O)=O)cc2)no1
InChIKey: BEZDWOIROZYDHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 239.26, ALogP 0.69, HBA 5, HBD 1, PSA 99.08, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)O[C@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: WQDZXAWSGIQGKR-JGVFFNPUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-terminally tagged human recombinant GCP2 (44 to 750 residues) extracellular domain expressed in Drosophila melanogaster S2 cells preincubated for 20 mins followed by [3H]-NAAG addition and measured after 20 mins by liquid scintillation counting assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.28, ALogP 0.53, HBA 5, HBD 4, PSA 150.23, QED 0.48
Compound (SMILES): O=C1CC(=O)N(c2cccc(-c3noc(=S)[n-]3)c2)c2ccc3ccccc3c2N1.[Na+]
InChIKey: MIBCQKIVVIBTLQ-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx incubated for 15 mins by Fluo2-AM staining based method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.44, ALogP 4.56, HBA 5, HBD 2, PSA 91.23, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2cccc(CNC(=O)COCCOCCNC(=O)C3C(C(=O)O)C(C(=O)O)C3C(=O)O)c2)CC1
InChIKey: GLCCIHZKJSPHRJ-MDZDMXLPSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of fluorescent labelled OG488 from human full length FLAG-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells in absence of PRPP by TR-FRET assay
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 779.84, ALogP 1.43, HBA 10, HBD 6, PSA 250.86, QED 0.07
Compound (SMILES): CC(NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1
InChIKey: PHCMXROCRKFVAJ-BIAFCPFJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 569.63, ALogP 5.33, HBA 5, HBD 3, PSA 119.11, QED 0.31
Compound (SMILES): CCOc1cc(C)cc(C(=O)NNS(=O)(=O)c2cc(F)ccc2F)c1
InChIKey: FZGJHUXCXFCXOZ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 370.38, ALogP 2.3, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): CCN(CC)CCCOc1ccc(-n2ccc(=O)c(O)c2C)cc1
InChIKey: KJMKXFAQEFPCLK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor stably expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 330.43, ALogP 2.96, HBA 5, HBD 1, PSA 54.7, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC
InChIKey: RCQXPDVZVJBIQO-CVCJJKNCSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2886.51
Compound (SMILES): N#Cc1cnn(C(=O)N2CCCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: UKBFAHNTRHNISQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.51, HBA 6, HBD 0, PSA 74.39, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(C(N)=O)cc2)cn1
InChIKey: LCGODEFUSFFDAC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 228.25, ALogP 1.86, HBA 3, HBD 1, PSA 65.21, QED 0.87
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CCCC1
InChIKey: LUWOXMQWGOWQSN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human PTGES
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477, ALogP 6.64, HBA 3, HBD 2, PSA 79.29, QED 0.38
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)NC(=O)Nc3ccc(Oc4ccccc4)cc3)n(C)c2c1
InChIKey: FKZXKQHGVMOGTK-LJAQVGFWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 553.71, ALogP 6.82, HBA 5, HBD 2, PSA 88.49, QED 0.25
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: JAXDJDALJUJYCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant full length human carbonic anhydrase-1 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 282.36, ALogP 1.35, HBA 3, HBD 1, PSA 80.47, QED 0.89
Compound (SMILES): Nc1ccc2oc(N3CCN(C(=O)c4ccc(F)cc4)CC3)nc2c1
InChIKey: XXFQHFFMBQQVLR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 340.36, ALogP 2.51, HBA 5, HBD 1, PSA 75.6, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OMGLGDZBHKICGG-IMNFJDCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311Ala mutant expressed in Escherichia coli BL21(DE3) cells incubated for 2 hrs by DELFIA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 605.69, ALogP 0.51, HBA 8, HBD 4, PSA 177, QED 0.23
Compound (SMILES): C[C@H](C(=O)N1CC(c2ccc(C#N)cc2)C1)C1CCN(C#N)C1
InChIKey: UUQDJBKHLYLCFD-KNVGNIICSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 1.92, HBA 4, HBD 0, PSA 71.13, QED 0.8
Compound (SMILES): CCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: QAFMOAIDLYWHIL-QWXSGBELSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using AAPV-pNA as substrate preincubated for 15 mins followed by substrate addition and measured every 15 secs for 5 mins
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 629.74, ALogP 6.76, HBA 7, HBD 2, PSA 123.27, QED 0.26
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCC1CCCCC1
InChIKey: BQHHZBXSLLEJEK-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.39, ALogP 3.54, HBA 5, HBD 1, PSA 59.93, QED 0.91
Compound (SMILES): CN(C)CCNc1cc(N)nc2ccccc12
InChIKey: SYYGRTNOWOQLEK-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 658000 nM (pChEMBL 3.180000066757202)
Descriptors: MW 230.31, ALogP 1.79, HBA 4, HBD 2, PSA 54.18, QED 0.84
Compound (SMILES): COC1(c2ncc(F)cc2C(F)F)C=C(C#N)C(=O)C2(CC2)C1
InChIKey: PWIUJSZGHZNZSH-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured after 18 hrs by steady-Glo luciferase assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 322.29, ALogP 3.2, HBA 4, HBD 0, PSA 62.98, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: ICBZOYHXUKPRCT-RBBKRZOGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7797 nM (pChEMBL 5.110000133514404)
Descriptors: MW 502, ALogP 2.48, HBA 6, HBD 2, PSA 127.39, QED 0.46
Compound (SMILES): O=C(Nc1cccc2[nH]ccc12)c1cc2ccc(Cl)cc2s1
InChIKey: WOLGCLSEWNJHKX-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 326.81, ALogP 5.29, HBA 2, HBD 2, PSA 44.89, QED 0.52
Compound (SMILES): O=C1CCC(N2Cc3cc(N4CCN(CCC5(O)CC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)C5)CC4)cc(OC(F)F)c3C2=O)C(=O)N1
InChIKey: YRJPETCBADSGPD-JINVQNFPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 806.91, ALogP 6.1, HBA 9, HBD 3, PSA 131.88, QED 0.15
Compound (SMILES): Cc1cc(NC(=O)CSc2nccn2Cc2ccccc2)n(-c2ccccc2)n1
InChIKey: UMOIOIJDSKEJDP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.51, ALogP 4.16, HBA 6, HBD 1, PSA 64.74, QED 0.47
Compound (SMILES): N#Cc1cccc2c1C1(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC1)C(=O)N2
InChIKey: KMOJQLGIBUUKKE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 375.43, ALogP 2.01, HBA 5, HBD 2, PSA 101.88, QED 0.79
Compound (SMILES): CCNC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC.Cl
InChIKey: JVQLYUBKAXRJDC-NRQLCLFFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 519.69, ALogP 2.49, HBA 5, HBD 4, PSA 116.56, QED 0.38
Compound (SMILES): CCCCOc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(F)cc4)cc3F)c2cc1OC
InChIKey: DUCAUSLLIHBWIR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 29.85 nM (pChEMBL 7.53000020980835)
Descriptors: MW 571.6, ALogP 6.14, HBA 7, HBD 2, PSA 115.85, QED 0.21
Compound (SMILES): CCC(=O)NCCc1cc(OC)ccc1F
InChIKey: ALLXMVNJRSIKGD-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 225.26, ALogP 1.9, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC1CC1Nc1nc2cnncc2nc1N1CCC([C@@H](F)c2ccc(F)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: OLVMOTHGDVQQFX-JDDDGEBHSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 428.46, ALogP 4.45, HBA 6, HBD 1, PSA 66.83, QED 0.65
Compound (SMILES): O=C(c1cnc2ccc(N3CCCC3c3cc(F)ccc3F)cn12)N1CC(O)C1
InChIKey: FLKKGYWDUVREGM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using poly GT as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET Assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 398.41, ALogP 2.77, HBA 5, HBD 1, PSA 61.08, QED 0.74
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(Oc3cccc(Cl)c3)ccc21
InChIKey: UYPHKFQOLMYZDR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 450.92, ALogP 4.12, HBA 6, HBD 1, PSA 73.46, QED 0.46
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1ccc(Br)cc1
InChIKey: SIVQKMDMFKXZNV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed inhibition of equine serum BChE using varying levels of butyrylcholine chloride as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 345.02, ALogP 5.01, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)NCc4cncnc4)cc4nccnc34)cc21
InChIKey: SURIKUMMRFLONX-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 486.54, ALogP 4.65, HBA 8, HBD 2, PSA 110.51, QED 0.35
Compound (SMILES): Cc1cncc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)n1
InChIKey: HHVDOAXMFFJDMH-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 396.37, ALogP 1.98, HBA 6, HBD 3, PSA 107.03, QED 0.72
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCOc1ccc(-c2c(N)nc(N)nc2CC)cc1
InChIKey: VSAKYGGFYNIPDW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as reduction in NADPH consumption by spectrophotometric method
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 424.51, ALogP 2.24, HBA 10, HBD 4, PSA 174.1, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N3CCCCC3)cc2)cc1
InChIKey: JMHRNFVHLLHMMA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 487.56, ALogP 4.53, HBA 5, HBD 3, PSA 110.18, QED 0.47
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)c1cccc(C#N)c1)C2
InChIKey: FZPMJTJSUDPVMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 520.59, ALogP 4.7, HBA 8, HBD 1, PSA 107.52, QED 0.4
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc4c(c3)CCNC4=O)c2)CC1
InChIKey: XRQSXVAUGBUTOC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 575.68, ALogP 6.88, HBA 5, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(C(=O)N/N=C3\CCc4cccc(O)c43)cc2)CC1
InChIKey: ZFKRUXVWQRFCME-RELWKKBWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.51, ALogP 1.41, HBA 6, HBD 2, PSA 102.31, QED 0.72
Compound (SMILES): O=C(c1n[nH]c2ccc(Cl)cc12)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: FPEPUNTVXTWUQJ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 407.82, ALogP 5.25, HBA 2, HBD 1, PSA 48.99, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(COc3ccc4c(C)c(C)c(=O)oc4c3)cc1)CC2
InChIKey: BGWAMHCZOJDHAY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.61, ALogP 5.61, HBA 6, HBD 0, PSA 61.14, QED 0.29
Compound (SMILES): CC(C)COc1ncc(Oc2nccc3cc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl
InChIKey: AMKPKSZQHZTGRM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.92, ALogP 3.8, HBA 7, HBD 1, PSA 107.48, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3cc(F)c(F)cc3F)c1=O)COC2
InChIKey: LGUYPCRXJIHSNZ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 398.29, ALogP 0.86, HBA 6, HBD 3, PSA 117.86, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: TXAGRBCBFPPBPX-HTRMGZLOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR stably expressed in CHOK1 cells by NFAT-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 976.62, ALogP -0.6, HBA 12, HBD 11, PSA 320.13, QED 0.06
Compound (SMILES): C=CC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OCC
InChIKey: VRAUHAPFAKKTNE-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 301.37, ALogP 3.72, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): Cn1c(CC(OC(C)(C)C)C(=O)O)c(-c2ccccc2)c2ccccc21
InChIKey: UUMJQTQINGFTLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant full length C-terminal His-tagged HIV1 integrase expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of recombinant C-terminal FLAG-tagged LEDGF/p75-induced integration of viral 32-mer blunt-ended U5 DNA into pBR322 DNA preincubated with enzyme for 30 mins followed by viral and target DNA addition and subsequent addition of LEDGF/p75 after 5 mins measured after 90 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.45, ALogP 4.66, HBA 3, HBD 1, PSA 51.46, QED 0.73
Compound (SMILES): c1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIKey: VXZANFIFNBEXNE-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 336.46, ALogP 3.94, HBA 5, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): Nc1nc(N2CCC(N3N=C(c4ccc(F)cc4)[C@H]4CC=CC[C@H]4C3=O)CC2)c2ccsc2n1
InChIKey: VTKCREXBBUXHDR-RBUKOAKNSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki > 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 476.58, ALogP 4.21, HBA 7, HBD 1, PSA 87.71, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SXCVAJWKRYAFAT-BDDBCRLQSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulated cAMP by beta-galactosidase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2107.41
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NCN2C(=O)COCC2=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: MRFBMBTWFOLFEN-GCTQOAMUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1808.12
Compound (SMILES): N#Cc1nc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ccc1C(F)(F)F
InChIKey: HZOGUYBMYUAJMR-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.37, ALogP 3.17, HBA 6, HBD 3, PSA 117.93, QED 0.58
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cnc(NCc4ccncc4)nc3)c(O)cc2Br)Sc2ncccc21
InChIKey: XSCRPRPYXQYYCD-AFPJDJCSSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 548.42, ALogP 5.26, HBA 9, HBD 2, PSA 110.12, QED 0.3
Compound (SMILES): O=C(O)c1ccc2c3c([nH]c2c1)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: SWOQNCHQBXFFJZ-GYHUNEDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.51, ALogP 3.27, HBA 5, HBD 4, PSA 106.02, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)C(C)C
InChIKey: JJHVIYXXYVVINA-JEGJEBSDSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4515.92
Compound (SMILES): COc1ccc(Oc2nc(Nc3ccc(-c4nnn[nH]4)cc3)ncc2Cl)cc1
InChIKey: SABABAUUBNVNGG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 395.81, ALogP 3.85, HBA 8, HBD 2, PSA 110.73, QED 0.51
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OCOP(=O)(O)O
InChIKey: GFLPXFZFLBLUCR-FGZHOGPDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 663.55, ALogP 2.38, HBA 9, HBD 6, PSA 234.4, QED 0.04
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Br)cc4)cc3)ccc12
InChIKey: XCTXVINXIUDVJB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 478.35, ALogP 3.73, HBA 4, HBD 4, PSA 112.9, QED 0.32
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNC[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)O2)cc1
InChIKey: WUJJDVFLNRRCFV-BUDDBBPTSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 389.5, ALogP 4.23, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): Nc1nccn2c(C#CCCO)cnc12
InChIKey: POOMIVDIMQXTHH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue cells assessed as inhibition of CL264-induced NFkappaB activation after 24 hrs using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 202.22, ALogP 0.05, HBA 5, HBD 2, PSA 76.44, QED 0.64
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(CCC)CCC
InChIKey: BYUVHKUUQPDUSV-FPNNDXFKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 788.85, ALogP 3.98, HBA 11, HBD 6, PSA 268.18, QED 0.03
Compound (SMILES): COc1ccc(-c2nn3cnnc3s2)c(OC)c1
InChIKey: OSYHEDLSDFWOIK-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 262.29, ALogP 1.87, HBA 7, HBD 0, PSA 61.54, QED 0.72