lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: RVDZYKPXBFJYRB-PXOHRUDZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using 3' biotinylated RNA (UCUGGACUAAA) and 3H-SAM as a substrate preincubated for 5 mins followed by substrate addition incubated for 30 mins by scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 502.54, ALogP 1.7, HBA 12, HBD 4, PSA 158.39, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(-n4ccc5cnc(-c6cc(F)ccc6F)nc54)ccnc3c2)cc1
InChIKey: AKOPAPJGZCKALV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 282.65 nM (pChEMBL 6.550000190734863)
Descriptors: MW 512.54, ALogP 5.98, HBA 6, HBD 0, PSA 77.74, QED 0.29
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc3c(c2)OCCO3)C(=O)N[C@H](/C=C(\F)S(=O)(=O)c2ccccc2)CCc2ccccc2)c1
InChIKey: KOXNYRQGTCDENC-VFCIBZHASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 642.75, ALogP 5.51, HBA 6, HBD 2, PSA 110.8, QED 0.21
Compound (SMILES): Cc1cc2c(NC(=O)CCCl)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2
InChIKey: XOIIGWASKNCUTH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 436.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 503.8
Compound (SMILES): CC(C)(C)Nc1c(-c2ccc(-c3noc(C(F)(F)F)n3)cc2)nc2ccccn12
InChIKey: QCKNTQLUQMEQRQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release using fluorogenic HDAC substrate 3 measured every 5 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.39, ALogP 5.28, HBA 6, HBD 1, PSA 68.25, QED 0.51
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2Cl)c1
InChIKey: WRYUQRCNBKCRCM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using fluoresceine-labelled poly-GT peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 558.06, ALogP 4.18, HBA 9, HBD 3, PSA 128.79, QED 0.35
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cc(Cl)cc(OCCC(F)(F)F)c2)c(=O)n(-c2cccnc2)c1
InChIKey: GHBWVWMKFOCWLG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.89, ALogP 6.42, HBA 5, HBD 0, PSA 67.91, QED 0.31
Compound (SMILES): CC(C)c1nc2c3cc(Br)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: BNJUXPMNEXTYBJ-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.6, ALogP 3.11, HBA 4, HBD 1, PSA 63.05, QED 0.74
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: PLUBFLXSAQAQOF-IOWQEHFGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 2222.51
Compound (SMILES): O=C(NC[C@H](O)CF)c1cccc2c1CCN2c1cc(Cc2ccc3occc3c2)ccn1
InChIKey: LIXIVUDDNQRTCC-HXUWFJFHSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.49, ALogP 4.17, HBA 5, HBD 2, PSA 78.6, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CC(=O)N3CCCc4ccc(CC(C)C)cc43)cc2)cc1
InChIKey: SHJOFZGRYDGUOZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD expressed in HEK293T cells assessed inhibition of Gal4 reporter gene transcription measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 532.71, ALogP 5.38, HBA 4, HBD 1, PSA 83.55, QED 0.4
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)C2CC2)nc1-c1cnn(C(C)C)c1
InChIKey: CWGBVVJEMFFMQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 3.86 nM (pChEMBL 8.40999984741211)
Descriptors: MW 402.5, ALogP 4.27, HBA 6, HBD 1, PSA 75.94, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@H]4CCC[C@H]4N3)cc2)cc1
InChIKey: IXUTYJAXGFAXCL-ACESQOTJSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: IC50 = 77.73 nM (pChEMBL 7.110000133514404)
Descriptors: MW 384.48, ALogP 3.31, HBA 4, HBD 2, PSA 88.71, QED 0.83
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)c(=O)[nH]c1=O
InChIKey: BESRTQMTSXIOII-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 425.92, ALogP 4.13, HBA 5, HBD 1, PSA 67.33, QED 0.67
Compound (SMILES): Cl.Nc1cccc2c(S(=O)(=O)NCc3ccccc3)cccc12
InChIKey: YFAJNNAOUUTCEC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 312.39, ALogP 2.9, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): O=C(O)CCCNc1ccnc2cc(Cl)ccc12
InChIKey: AMBJNYSPRIYZPR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity incubated for 12 to 14 hrs by hybrid reporter gene assay
Measurement: IC50 = 132000 nM (pChEMBL 3.880000114440918)
Descriptors: MW 264.71, ALogP 3.16, HBA 3, HBD 2, PSA 62.22, QED 0.81
Compound (SMILES): Cl.Nc1c2c(nc3ccc(F)cc13)CCC2
InChIKey: DZNXXSDOPDKQFW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 202.23, ALogP 2.44, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)CSc2ccc(Br)cc2)cc1
InChIKey: DJCQETJRQMDDRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 481.3
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)NCCCNC)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: DRJBOXCQBGGRBD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 549.14, ALogP 6.05, HBA 6, HBD 2, PSA 76.02, QED 0.24
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: ZIGDOWJPKOPVRE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 477.92, ALogP 5.17, HBA 7, HBD 2, PSA 69.21, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccc(F)c(F)c4)n3)cc1)CC2
InChIKey: JMOACTWTHWSOFQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 294.6 nM)
Measurement: EC50 = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 656.69, ALogP 5.5, HBA 10, HBD 1, PSA 112.86, QED 0.2
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: ZYKWXXMRTHWWKC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 362.21, ALogP 5.33, HBA 3, HBD 1, PSA 63.33, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QLVBPSCWUQIUTJ-JTXVVRDHSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 930.09, ALogP -4.93, HBA 12, HBD 18, PSA 452.72, QED 0.03
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@H](O)C[C@@H]32)cc(Cc2ccccc2)n1
InChIKey: IDTVWUPTEXWHRV-SXOLKLDHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 365.43, ALogP 1.53, HBA 4, HBD 3, PSA 91.32, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: MHIHRICEWVAMHY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 412.37, ALogP 6.02, HBA 3, HBD 3, PSA 79.04, QED 0.38
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3ncc(-c4cnn(C)c4)n3c2)o1
InChIKey: UYUHIXSXWHTNEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 507.6, ALogP 4.75, HBA 10, HBD 0, PSA 95.1, QED 0.32
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)cc2Cl)c1F
InChIKey: WLYBGBUFHMNRTJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 uM of bilirubin by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 315.13, ALogP 4.41, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIKey: ZEGMEJVULDALSH-NSHDSACASA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 392.78, ALogP 2.12, HBA 8, HBD 2, PSA 129.04, QED 0.63
Compound (SMILES): Cc1ccc2ccc(C(=O)Nc3ccc(CN)cc3)c(O)c2c1.Cl
InChIKey: NZFYWWDASAKNPV-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of KLK1 (unknown origin) assessed as release of AMC fluorescent product using H-PFR-AMC as substrate incubated for 30 mins by microplate reader
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 306.37, ALogP 3.56, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): COc1cccc(OC)c1-c1c(C2CC2)[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)cc3)o2)c1O
InChIKey: OAWCDZDNMBSGLG-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 479.92, ALogP 4.94, HBA 7, HBD 2, PSA 110.47, QED 0.39
Compound (SMILES): COc1ccnc(-c2nc3c(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)ccnc3[nH]2)c1
InChIKey: HGPFSNSANDROBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 501.52, ALogP 4.45, HBA 8, HBD 2, PSA 131.71, QED 0.35
Compound (SMILES): C[C@@H]1CCN(c2nc(N3CCOCC3)cc(=O)[nH]2)[C@H]1Cc1ccccc1
InChIKey: OVFIHIWNXSZYOH-WBVHZDCISA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 354.45, ALogP 2.06, HBA 5, HBD 1, PSA 61.46, QED 0.91
Compound (SMILES): CN1CC=C(C2=Nc3cc(Cl)ccc3Nc3ccc(F)cc32)CC1
InChIKey: LMGVBWDCIXCGJJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor (unknown origin) expressed in CHO cells
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 341.82, ALogP 4.92, HBA 3, HBD 1, PSA 27.63, QED 0.8
Compound (SMILES): NC[C@@]1(CCCB(O)O)CCN[C@@H]1C(=O)O
InChIKey: DVCFKADHAODAQG-VXNVDRBHSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human ARG1 in HEK293 cells by cell based assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 230.07
Compound (SMILES): CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(C#N)cc1)c1ccccc1
InChIKey: HUVSIPXTVYPLAZ-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.47, ALogP 3.84, HBA 7, HBD 0, PSA 76.5, QED 0.39
Compound (SMILES): O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC3)C1)cc2-c1cc(O)cc(F)c1
InChIKey: ZDRCIAHNRHKJOD-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by HTRF assay
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.42, ALogP 2.83, HBA 4, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): Cn1c(Cc2nn(CCCO)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: FZMKBJNQMQEJQO-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of IL2 incubated for 30 mins followed by IL2 addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 617.6, ALogP 5.88, HBA 9, HBD 2, PSA 114.93, QED 0.13
Compound (SMILES): C[C@](O)(CN1CCOCC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: IGJCUSRLDWMSLJ-HNNXBMFYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: Ki = 1875 nM (pChEMBL 5.730000019073486)
Descriptors: MW 357.33, ALogP 1.6, HBA 5, HBD 2, PSA 85.59, QED 0.85
Compound (SMILES): O=C(NCCO)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: XSLZOVDVKRRVRO-TUNNFDKTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 preincubated for 1 hr followed by CD3 and CD28 stimulation measured after 20 hrs by AlphaLISA method
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 600.53, ALogP 4.8, HBA 4, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): COc1ccc2occ(/C=C/c3ccc(F)cc3)c(=O)c2c1
InChIKey: WUCHRLXYXDXCIJ-GORDUTHDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using pargyline as incubated for 20 mins measuring increase in emission signal at 310 nm multimode plate reader assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 296.3, ALogP 4.11, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): CCOc1nc2ccc3c(c2n1CCNC(C)=O)CCO3
InChIKey: ACDRXLLSQSDDRX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 289.34, ALogP 1.51, HBA 5, HBD 1, PSA 65.38, QED 0.91
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3ccc(C(=O)Nc4ccccn4)cc32)cc1
InChIKey: XIGDWHNBRJVSHI-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.54, ALogP 5.26, HBA 6, HBD 3, PSA 94.56, QED 0.27
Compound (SMILES): CCN(CC)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(C(F)(F)F)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-]
InChIKey: REKRRYZRXUDNRJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bak derived peptide from Bcl-xL (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 917.07, ALogP 9.33, HBA 11, HBD 3, PSA 166.04, QED 0.05
Compound (SMILES): CC#C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(N)=N1
InChIKey: DWCWSXLKLMTBSD-FQEVSTJZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 1778 nM (pChEMBL 5.75)
Descriptors: MW 377.38, ALogP 2.3, HBA 6, HBD 2, PSA 113.39, QED 0.8
Compound (SMILES): CCc1c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nnn1-c1cc(OC)ccc1OC
InChIKey: XAVGTIZMWFMYNC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.54, ALogP 3.98, HBA 7, HBD 0, PSA 83.31, QED 0.59
Compound (SMILES): COc1cc(-c2cccnc2)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: QRCXQWPHSLRSBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 396.41, ALogP 3.11, HBA 6, HBD 2, PSA 104.11, QED 0.64
Compound (SMILES): Cc1ccccc1-c1cc(Nc2ccnc3cc(-c4cnn(CCN(C)C)c4)ccc23)ccn1
InChIKey: MGHJYWHFIWPSNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 expressed in baculovirus expression system using 5-FAM-KRELVEPLTPSGEAPNQALLR-CONH2 substrate preincubated for 1 hr followed by ATP and substrate addition
Measurement: IC50 = 61.69 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.57, ALogP 5.77, HBA 6, HBD 1, PSA 58.87, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIKey: RNDCKROBKFEYEB-BTNSXGMBSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Displacement of [3H]-folic acid from FRbeta (unknown origin) expressed in mouse RAW264.7 cells after 1 hr
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 1046
Compound (SMILES): CCCCC1(c2cc(O)c3cc(Cc4ccccn4)c(=O)oc3c2)CCCCC1
InChIKey: CQLSDHCXDTZEHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 391.51, ALogP 5.88, HBA 4, HBD 1, PSA 63.33, QED 0.53
Compound (SMILES): C=CC(=O)NCCNC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C
InChIKey: PNEMIRUDKPQJSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in C57Bl/6 mouse splenocyte assessed as reduction in anti-IgM-induced CD69 expression incubated for 1 hr followed anti-IgM stimulation and measured after overnight by flow cytometry analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 513.58, ALogP 5.11, HBA 6, HBD 3, PSA 112.66, QED 0.22
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(ccn1)-c1ccnc3ccc-2cc13
InChIKey: HGJSZYYEKFUQPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 523.57, ALogP 4.41, HBA 7, HBD 2, PSA 123.17, QED 0.33
Compound (SMILES): Cl.O=C(N[C@@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2cccnc12
InChIKey: IFLBUEPQDGJBAQ-QTJUMRCSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3cccs3)[C@@H]1CO2
InChIKey: AKAZDIQCZSDVHY-YLJYHZDGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 6.58 nM (pChEMBL 8.180000305175781)
Descriptors: MW 402.52, ALogP 3.1, HBA 6, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc(C(=O)N(C)C)c1
InChIKey: JWIUBBDDKRNDPG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 383.24, ALogP 2.94, HBA 5, HBD 3, PSA 99.25, QED 0.56
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CC(=O)N4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: AYJMUFFYIOWRRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 534.48, ALogP 3.19, HBA 9, HBD 2, PSA 137.21, QED 0.39
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: GQIQWHJELWBNLI-YXOGWZJSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): C[C@](O)(Cn1ccc(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JWYXFBRAUPDMTC-HNNXBMFYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.29, ALogP 2.91, HBA 4, HBD 2, PSA 78.05, QED 0.83
Compound (SMILES): COc1ccc(/C(C)=N\OCC(O)CN2CCOCC2)cc1OC1CCCC1
InChIKey: UBFDEXUECDDLEC-JWGURIENSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of C-terminal 6His-tagged human PDE4D3 expressed in baculovirus infected Sf9 insect cells assessed as reduction in 5'-AMP formation using cAMP as substrate by NADPH-coupled assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 392.5, ALogP 2.45, HBA 7, HBD 1, PSA 72.75, QED 0.51
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@H]2C1CCOCC1
InChIKey: AATPUAWFTSTEJA-WNRNVDISSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.45, ALogP 1.32, HBA 5, HBD 2, PSA 85.89, QED 0.82
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@H]6CCC[C@@H](NC(=O)OC)C(=O)N65)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: UNBVOQXPDWSDET-GPOWSJRHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 0.673 nM (pChEMBL 9.170000076293945)
Descriptors: MW 736.87, ALogP 6.12, HBA 8, HBD 4, PSA 174.64, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(Cc5ccccc5)CC4)n3)nn2)cc1
InChIKey: MGKLBRXGMXYQKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 506.59, ALogP 1.61, HBA 10, HBD 1, PSA 132.36, QED 0.38
Compound (SMILES): Cc1nc(C2CCOCC2)n2c1cnc1ccc(-c3cncc(C(F)F)c3)cc12
InChIKey: FUCGVOYZRSDCPC-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 394.43, ALogP 5.08, HBA 5, HBD 0, PSA 52.31, QED 0.49
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(-c4ccccc4OC)c(=O)oc3c2)CCCC1
InChIKey: URFRZPICTVFLHE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.52, ALogP 6.48, HBA 4, HBD 0, PSA 48.67, QED 0.42
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(-c4nnn[nH]4)cc3s2)c(Cl)c1Cl
InChIKey: KNMVXMHCKCETBH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 500.37, ALogP 5.25, HBA 7, HBD 3, PSA 121.47, QED 0.29
Compound (SMILES): C=CCn1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21
InChIKey: XBVPAGLILYEOGS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 Main protease assessed as inhibition constant
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 312.76, ALogP 4.09, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccc(OC)cc4)c(=O)n(C)c3n2)cc1
InChIKey: RXINECZBKGCLEK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP reporter assessed as reduction in L18-MDP-induced NF-kappaB activation preincubated for 15 mins followed by L18-MDP stimulation and further incubated for 8 hrs by SEAP reporter gene assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 473.58, ALogP 4.47, HBA 8, HBD 1, PSA 81.51, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LBFGETHDODNFOE-RIPQPARXSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1, Ile8] from recombinant human AT2R transfected in human HEK293 cells incubated for 2 hrs by liquid scintillation counter analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1072.23
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)c3)c(Cl)s2)C[C@@H]1O
InChIKey: SCHCQZKKFVETHG-LHYGDETCSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 573.48, ALogP 2.93, HBA 10, HBD 4, PSA 164.73, QED 0.28
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccccc1Cl)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: LEGOKNATDVFGNL-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 530.11, ALogP 5.4, HBA 3, HBD 2, PSA 61.44, QED 0.37
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(CN3CCCC3)c(O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: KYCXTJMVVNMQTH-CGMFSFEBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 511.75, ALogP 6.52, HBA 5, HBD 3, PSA 73.16, QED 0.26
Compound (SMILES): O=C(O)c1ccc(-c2ccnc3ccccc23)cc1C1CCCC1
InChIKey: CPATWHLHNLJLTB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 317.39, ALogP 5.26, HBA 2, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): COc1ccc(F)cc1[C@@H]1C[C@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-FXAWDEMLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@H](Oc3ccnc4ccccc34)C[C@@H]21
InChIKey: UAXPPQPDGOMVPD-LDFOQBSTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 420.94, ALogP 5.5, HBA 3, HBD 1, PSA 51.22, QED 0.57
Compound (SMILES): Cc1cc(-c2c(C)n[nH]c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: RPUSHJJGPFEFGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.49, ALogP 4.34, HBA 7, HBD 1, PSA 88.14, QED 0.46
Compound (SMILES): O=C(CN1CCC2C(CCCN2C(=O)c2cccc(Cl)c2)C1)Nc1ccc(F)cc1
InChIKey: PHOIXKNPWSHKQY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.92, ALogP 4.04, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: DTRVIQSSPLXTID-HPGBDJQBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 712.57, ALogP 9.57, HBA 5, HBD 1, PSA 88.96, QED 0.19
Compound (SMILES): CCOC(=O)C(Nc1cccc(S(N)(=O)=O)c1)C(=O)c1ccccc1
InChIKey: WEICKRYAHQBIII-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 277.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 362.41, ALogP 1.56, HBA 6, HBD 2, PSA 115.56, QED 0.44
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(C(C)(C)C)s2)n3C)C1
InChIKey: GAYWNNJZSJFFME-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.55, ALogP 3.21, HBA 8, HBD 1, PSA 88.83, QED 0.71
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CDXYAIIHLIUNLC-CGUOMVHUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 832.97, ALogP -1.37, HBA 11, HBD 12, PSA 321.95, QED 0.04
Compound (SMILES): CCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIKey: JOMUPPBQAZTNGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 394.51, ALogP 5.87, HBA 4, HBD 0, PSA 48.67, QED 0.45
Compound (SMILES): Cc1ncc(-c2cc(O[C@@H]3CCN(C(=O)C4CC4)C3)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: FUDMGPWQXMKGKI-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by HTRF assay
Measurement: IC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 470.55, ALogP 2.06, HBA 6, HBD 2, PSA 117.7, QED 0.67
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)cc(F)c43)C[C@@H]21
InChIKey: AISFDGSJTOZJQL-PXFYCIBDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc[nH]3)CC2)cc1
InChIKey: PIQOCEGSWLPJKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 362.41, ALogP 0.26, HBA 4, HBD 2, PSA 116.57, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(C)n(S(=O)(=O)Oc3ccccc3Cl)n2)cc1
InChIKey: AANGRZCRYIIUFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.84, ALogP 3.99, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)O)nn1C1CCCC1.Cl
InChIKey: JHDIYUADKHLSCP-FYZYNONXSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 5574 nM (pChEMBL 5.25)
Descriptors: MW 498.62, ALogP 4.13, HBA 7, HBD 2, PSA 105.92, QED 0.48
Compound (SMILES): C=Cc1cnc(Nc2cccc(N3CCOCC3)c2)nc1-c1sc(NC)nc1C
InChIKey: KEMDKRATVFSGJN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 503.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.53, ALogP 4.17, HBA 8, HBD 2, PSA 75.2, QED 0.63
Compound (SMILES): Cl.NCc1ccc(NC(=O)c2ccc3ccccc3c2O)cc1
InChIKey: HSLKONMQKCLMFU-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Competitive inhibition of KLK6 (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins by Dixon plot analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 292.34, ALogP 3.26, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(CN2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: KIQFINNMUMHBBQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 325.37, ALogP 1.9, HBA 4, HBD 2, PSA 84.66, QED 0.9
Compound (SMILES): c1ccc2c(-c3ccc4ccncc4c3)c[nH]c2c1
InChIKey: ZPKBFYQQCDCKTK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 244.3, ALogP 4.38, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): c1ccc2c(-c3ccc4nnn(CCN5CCOCC5)c4c3)c[nH]c2c1
InChIKey: VNNXDKKIUGLBRY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.42, ALogP 2.91, HBA 5, HBD 1, PSA 58.97, QED 0.62
Compound (SMILES): COc1cc2c(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: BZYQCFUKLXJLGU-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/human N-terminal GST-agged NCOR2 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 615.74, ALogP 4.91, HBA 11, HBD 3, PSA 138.11, QED 0.11
Compound (SMILES): O=C1NC(=O)C(c2ccccc2C(F)(F)F)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: PPPQSZANMVLVPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 417.17, ALogP 4.2, HBA 4, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)NNC(=S)Nc1ccccc1
InChIKey: HSEJNGQSFXATBM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by multi-well spectrophotometry
Measurement: IC50 = 5.413 nM (pChEMBL 8.270000457763672)
Descriptors: MW 443.53, ALogP 3.01, HBA 5, HBD 3, PSA 88.05, QED 0.32
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1OCc1cccc(C(=O)O)c1F
InChIKey: OYHLQUKEPNAYDV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 uM of bilirubin by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 328.26, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCCCC(Oc1cc(N(C)c2nc(C)nc3ccccc23)ccc1OC)C(=O)NO
InChIKey: WAXIJYQPSKCFCV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 4.16, HBA 7, HBD 2, PSA 96.81, QED 0.39
Compound (SMILES): Cc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: DRCWJTXHIZFXIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 242.33, ALogP 1.79, HBA 3, HBD 2, PSA 43.95, QED 0.84