lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: MMOWONSOOZTPRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 521.91, ALogP 4.51, HBA 6, HBD 2, PSA 119.97, QED 0.4
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)ccc1Br
InChIKey: FDTLKFQJLBLWCF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of human PDHK3 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.67, ALogP 3.91, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): O=Cc1cc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)ccc1O
InChIKey: XJZQHACYIBOSQU-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured immediately by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 350.31, ALogP 0.42, HBA 7, HBD 3, PSA 150.73, QED 0.66
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCO)CC2)n1
InChIKey: ZGDFKJDTBBCIQY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of his9-tagged BRD2-BD2 (unknown origin) preincubated for 30 mins followed by addition of biotinylated peptide and measured after 30 mins by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.64, ALogP 6.88, HBA 7, HBD 1, PSA 76.3, QED 0.25
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-FZKCQIBNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): COc1cccc2c(N3CCC(C)(CNS(N)(=O)=O)CC3)c(C#N)cnc12
InChIKey: DDYDIJOYGMXTOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by QPatch automated patch-clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 389.48, ALogP 1.51, HBA 6, HBD 2, PSA 121.34, QED 0.8
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2[C@@H](C)O)cc1
InChIKey: FJAFHKKVYQCBAO-PONZHHSRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 725.04, ALogP 2.4, HBA 7, HBD 7, PSA 163.71, QED 0.1
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)ccc3OC)nc2N1C1CCCC1
InChIKey: TZKOFEKVMCMJQE-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 479.63, ALogP 3.48, HBA 8, HBD 1, PSA 77.07, QED 0.67
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(Cl)c(F)c1
InChIKey: LKDOWSPCKCDOKP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human TRPC3 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.9, ALogP 3.49, HBA 7, HBD 1, PSA 82.05, QED 0.52
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(N)CC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: WEQNRXXKCNZFLF-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 6007 nM (pChEMBL 5.21999979019165)
Descriptors: MW 523.68, ALogP 3.41, HBA 9, HBD 3, PSA 120.08, QED 0.42
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3nc(C(F)(F)F)cc(=O)[nH]3)ccc2N1
InChIKey: XPDYYZNYLJVQKE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 397.38, ALogP 3.04, HBA 5, HBD 2, PSA 91.92, QED 0.47
Compound (SMILES): OB1OCCc2ccc(NC(=S)Nc3ccc(F)cc3)cc21
InChIKey: QOEVBYIZPGXVHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 316.17
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cc(C(C)C)cccc2=O)cc1
InChIKey: AZPHVOGLXCADAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 318.39, ALogP 3.25, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC[C@H](F)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: BRPGPFYYJCVSPX-AWEZNQCLSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.33, ALogP 3.77, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): O=c1cccccc1OCc1cccc2ccccc12
InChIKey: FCORLBPXKDJTIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 61100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 262.31, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): F[C@H]1CCNC[C@@H]1Nc1cccc(-c2cnc3cc(-c4nnc[nH]4)ccn23)n1
InChIKey: FDNFHEGSUAWGAP-ZFWWWQNUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 378.42, ALogP 2.29, HBA 7, HBD 3, PSA 95.82, QED 0.5
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(Cl)c(Cl)c1
InChIKey: DRLMLFRLNXOGGG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.33, ALogP 4.31, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCCC(O)c1ccc(Cl)cn1
InChIKey: ZJEITEDIBHPUSP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 454.89, ALogP 3.33, HBA 7, HBD 3, PSA 118.43, QED 0.41
Compound (SMILES): O=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1ccnc(NC2CCC2)c1
InChIKey: JVNKVYGCQWKVQT-RBUKOAKNSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as reduction in SDMA level incubated for 24 hrs by in-cell western assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 366.47, ALogP 1.85, HBA 5, HBD 4, PSA 86.28, QED 0.63
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-OKEQGEBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta3 (unknown origin)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cc2[nH]ccc2cc1Cl
InChIKey: ZJPUSKBFLQMYJU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human full length Nurr1 homodimer transfected in HEK293T cells cotransfected with pFR-Luc-NurRE incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 321.77, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(I)cc2)CC1
InChIKey: ZZINMSOGWJONAI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 475.37, ALogP 3.78, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCCNC(=O)c2ccccc2O)CC(=O)NCc2ccccc2)cc1
InChIKey: RUROSDWNEMPBCJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 4.21, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCC(F)(F)c1cc(Cl)ccn1
InChIKey: YPXUKPNZQTWCRR-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of human GluN1/GluN2C expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.82, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.63
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(C)Cc1c[nH]c2ccccc12
InChIKey: IWQGDOBQOHGLCW-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 331.42, ALogP 2.38, HBA 3, HBD 4, PSA 94.22, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc([N+](=O)[O-])c1
InChIKey: LUBJBRITORKKGW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 18040 nM (pChEMBL 4.739999771118164)
Descriptors: MW 534.96, ALogP 5.11, HBA 9, HBD 0, PSA 131.68, QED 0.22
Compound (SMILES): C=CC(=O)N1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: BMUSKHUHESQMIP-GFCCVEGCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged human recombinant CDK12/N-terminal FLAG and C-terminal 6X His-tagged Cyclin K expressed in HEP Sf9 cells using ATP as substrate measured after 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 415.89, ALogP 1.69, HBA 8, HBD 1, PSA 96.37, QED 0.74
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: PBPVWSQAEWVPQU-WXVVXWQXSA-O
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Competitive binding affinity to human Integrin alphaVbeta6 incubated for 1 hrs in presence of LPA of TGF-beta1 by ELISA based spectrophotometric analysis
Measurement: IC50 = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1725.18
Compound (SMILES): Cc1c(COc2cccc(CNC(C(=O)NO)C(C)O)c2)cccc1-c1ccccc1
InChIKey: DDULDEOXXGJMTK-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Binding affinity to Escherichia coli LpxC assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.357 nM (pChEMBL 9.449999809265137)
Descriptors: MW 420.51, ALogP 3.59, HBA 5, HBD 4, PSA 90.82, QED 0.31
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: VLAYZXOQMNJYNU-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.75, ALogP 4.15, HBA 10, HBD 2, PSA 123.6, QED 0.46
Compound (SMILES): NC(=O)c1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: UBKAKYFRDGQVJG-AAEUAGOBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 340.36, ALogP 1.22, HBA 6, HBD 3, PSA 97.34, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1-c1cnn(C)c1
InChIKey: KPSHXQVDEXBDGN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 501.55, ALogP 4.21, HBA 7, HBD 2, PSA 106.21, QED 0.28
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc(C(F)(F)F)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: QOKOGKCNUUDSBT-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 449.52, ALogP 4.76, HBA 6, HBD 3, PSA 73.31, QED 0.61
Compound (SMILES): Nc1ccc2c(c1)B(O)OCC2
InChIKey: FAFYNSWNCDQADT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 162.99
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OCCCOc1cc(CCCCC)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: CRSNGRVEKZRZAJ-LETRWZBTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor in human MDA-MB-231 cells by FLIPR assay
Measurement: EC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 697.06, ALogP 13.05, HBA 4, HBD 0, PSA 36.92, QED 0.1
Compound (SMILES): CN1CCC(Nc2nc(-c3ccc(N)nc3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: UPGNTRMFOLFBGZ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of DNMT3B (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.59, ALogP 3.07, HBA 8, HBD 2, PSA 88.13, QED 0.59
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1
InChIKey: KVGREMXAKITSOZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 343.41, ALogP 2.33, HBA 5, HBD 2, PSA 91.92, QED 0.5
Compound (SMILES): CSc1ccccc1C(=O)NCCCCCN(CC(=O)NCc1ccccc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: XKQSMFCWDCBDBB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.74, ALogP 4.83, HBA 5, HBD 2, PSA 81.75, QED 0.22
Compound (SMILES): CC(C)Oc1ccn2c(-c3csc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: VRROYHVIHJDCJK-KBPBESRZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.47, ALogP 3.36, HBA 7, HBD 2, PSA 63.48, QED 0.72
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1CC1OC(=O)c2cc(N3CCNCC3)ccc21
InChIKey: NZZLBGFNNMGAIP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel expressed in HEK293 cells at +20 mV to -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 406.4, ALogP 3.76, HBA 5, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: ACGJFLHIFCDLPJ-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 317.39, ALogP 1.99, HBA 3, HBD 4, PSA 94.22, QED 0.36
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCOC4)ccc3OC)c12
InChIKey: IIFCCEWBZBDLAS-VXKWHMMOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) using BFC substrate incubated for 30 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 518.66, ALogP 4.07, HBA 9, HBD 4, PSA 119.48, QED 0.22
Compound (SMILES): N#Cc1ccc(OCc2nccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: BAMHIFBZXKZSMQ-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 578.63, ALogP 4.01, HBA 11, HBD 1, PSA 135.62, QED 0.29
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2CCC3)C1
InChIKey: RNMZAJDQUZRCLD-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-6 secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.43, ALogP 3.86, HBA 5, HBD 2, PSA 61.28, QED 0.83
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c1
InChIKey: WBYGGOLUKKQQDV-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured immediately by fluorescence polarization assay
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 375.36, ALogP 1.02, HBA 6, HBD 3, PSA 142.53, QED 0.64
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2F)cc1CO
InChIKey: MCTFWHKMGAFQIE-JVZYCSMKSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Binding affinity to wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 assessed as dissociation constant by ITC analysis
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 356.2, ALogP -2.27, HBA 8, HBD 5, PSA 171.31, QED 0.36
Compound (SMILES): Cc1cccc(Cn2nc(C(=O)NCCCCCCC(=O)NO)c3c2-c2ccc(-c4c(C)noc4C)cc2CC3)c1
InChIKey: FONRPJRCDPZTNQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 555.68, ALogP 5.46, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCCc2cccc(Cl)c2)cn1
InChIKey: LUINQHPTQVXROO-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of human GluN1/GluN2C expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.85, ALogP 2.96, HBA 6, HBD 1, PSA 89.89, QED 0.66
Compound (SMILES): Oc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: HCGUYMYQRRNDCR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 10780 nM (pChEMBL 4.96999979019165)
Descriptors: MW 460.97, ALogP 5, HBA 6, HBD 1, PSA 65.63, QED 0.44
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2/C=N/OCCCCCC(=O)NO
InChIKey: BSJATJZGNAZGEL-CWNWUREWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic peptide p53 (379 to 382 residues) RHKK(Ac) as substrate by fluorescence based analysis
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 536.54, ALogP 2.2, HBA 11, HBD 4, PSA 172.57, QED 0.08
Compound (SMILES): Cc1cc(C(F)(F)F)cc(O)c1-c1nnc(N[C@@H]2CCCN(C)C2)c2c1CCC2
InChIKey: NRTCUCSRPZZGMY-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of TNF-alpha secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.45, ALogP 4.17, HBA 5, HBD 2, PSA 61.28, QED 0.8
Compound (SMILES): C#CCCC(=O)NCCCOc1cc(C)c(C(=O)N[C@@H](CNC(=O)CNC(=O)c2cccc(NC(=N)N)c2)C(=O)O)c(C)c1
InChIKey: YUSYJMLCHIRWPN-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Competitive binding affinity to human Integrin alphaVbeta6 incubated for 1 hrs in presence of LPA of TGF-beta1 by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 607.67, ALogP 0.64, HBA 7, HBD 8, PSA 224.83, QED 0.06
Compound (SMILES): O=C(NO)C(CC1CCOCC1)C(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: OZUBCDWKMSSERS-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.55, ALogP 3.34, HBA 5, HBD 4, PSA 112.68, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC2(CCCC(=O)N2c2ccccc2)CC1
InChIKey: OZMOTKISSBAPLH-BUHFOSPRSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human whole blood assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated with compound for 4 hrs followed by calcium ionophore stimulation and measured after 15 mins by competitive immunoassays EIA analysis
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 374.48, ALogP 4.28, HBA 2, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(C#N)c1
InChIKey: BUQOJQWINPOKBW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 414.44, ALogP 3.01, HBA 6, HBD 0, PSA 78.99, QED 0.66
Compound (SMILES): O=C1CCCc2nc(Nc3cc(Cl)c(Cl)c(Cl)c3)ncc21
InChIKey: HZQGBOOFWHQBQE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate assessed as dissociation constant of enzyme-substrate complex
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 342.61, ALogP 4.7, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCNNC(=O)c1cc(F)c(CNc2cccc3cccnc23)cc1F
InChIKey: PQVDHBNSEFMVQH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 3.38, HBA 4, HBD 3, PSA 66.05, QED 0.59
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCC(NC5CCOCC5)CC4)ccc3OC)c12
InChIKey: WCDWMKOBPBZBCO-GPNIZQGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) using BFC substrate incubated for 30 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 584.76, ALogP 5.5, HBA 9, HBD 4, PSA 119.48, QED 0.18
Compound (SMILES): CN1CCC(Nc2nc(-c3ccncc3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: MWPBRIVFJVFIRG-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of DNMT3B (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.58, ALogP 3.49, HBA 7, HBD 1, PSA 62.11, QED 0.63
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNC4CCOCC4)cnc3OC)c12
InChIKey: ZTEGFPMPHYTOTE-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 519.65, ALogP 3.46, HBA 10, HBD 4, PSA 132.37, QED 0.24
Compound (SMILES): CC(C)(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4ccnnc4)cnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIKey: KDSZLYPHXVTKJM-HEVIKAOCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 635.81, ALogP 4.5, HBA 9, HBD 3, PSA 129.73, QED 0.22
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OCCCO)nc2N1C(C)C
InChIKey: LEUXJNWZQBOVHQ-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.09, ALogP 3.36, HBA 9, HBD 2, PSA 97.3, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4c(c3)OCCO4)[nH]2)cc1
InChIKey: CUEBGJSCUWKRJU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.5, ALogP 3.61, HBA 6, HBD 4, PSA 131.36, QED 0.32
Compound (SMILES): O=C(/C=C/C1CCC1)N1CCC2(CCCC(=O)N2c2ccc(Cl)c(F)c2)CC1
InChIKey: CEPQMDJYNSGHER-RMKNXTFCSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human whole blood assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated with compound for 4 hrs followed by calcium ionophore stimulation and measured after 15 mins by competitive immunoassays EIA analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.91, ALogP 4.71, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)cc1C(F)(F)F
InChIKey: VLIUQMHVIDFADU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 501.49, ALogP 4.16, HBA 6, HBD 2, PSA 119.97, QED 0.43
Compound (SMILES): CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)ns3)cnc2c1
InChIKey: FSCYBCDCSDAOHK-STQMWFEESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 376.46, ALogP 2.75, HBA 8, HBD 2, PSA 76.37, QED 0.71
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(C(=O)O)c(O)c2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: ZWYYKJOSOWGKHG-BRJLIKDPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 689.2 nM (pChEMBL 6.159999847412109)
Descriptors: MW 512.51, ALogP 1.15, HBA 12, HBD 3, PSA 200.7, QED 0.23
Compound (SMILES): CC(C)(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: LUPYELFPJGRCGY-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 345.44, ALogP 2.77, HBA 3, HBD 4, PSA 94.22, QED 0.35
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@@]2(O)CC[C@@H](c3nnn[nH]3)O[C@@H]2[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIKey: WDLAYZJWBUCTBU-VBQGJZLZSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Competitive inhibition of recombinant human P-selectin binding to homodimer human PSGL-1-Fc measured after 30 mins by surface plasmon resonance (SPR) spectroscopy
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 754.74, ALogP -1.41, HBA 19, HBD 6, PSA 280.66, QED 0.1
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNc3ccccc3)cc2)cc1
InChIKey: XTHBEIHRROLCCC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG tagged full length human recombinant HDAC2 (1 to 488 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 5209 nM (pChEMBL 5.28000020980835)
Descriptors: MW 535.65, ALogP 4.47, HBA 5, HBD 3, PSA 93.78, QED 0.25
Compound (SMILES): O=C(CCc1cnc(C(=O)NCc2cccnc2)cn1)c1ccc(F)c(F)c1
InChIKey: JNMIINAGHIZOCQ-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of human GluN1/GluN2C expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.37, ALogP 2.9, HBA 5, HBD 1, PSA 84.84, QED 0.64
Compound (SMILES): CC(C)NC(=O)c1ccn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: VSJPLQLNSXPPTF-RDJZCZTQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 396.47, ALogP 2.65, HBA 6, HBD 3, PSA 83.35, QED 0.62
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(Cl)c(F)c1
InChIKey: WYCZFZZQVIFSCZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 423.87, ALogP 3.8, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCO)cc1
InChIKey: DGTOTLNWYIPICY-AQSWXANUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 755.03, ALogP 2.9, HBA 7, HBD 6, PSA 161.16, QED 0.1
Compound (SMILES): C[C@H](c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: UHYUYJPGCLWAHM-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 476.5, ALogP 4.56, HBA 9, HBD 2, PSA 132.95, QED 0.38
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCCCC(=O)NO
InChIKey: VBYFTDKIELAZEE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 477.61, ALogP 5.19, HBA 6, HBD 3, PSA 92.71, QED 0.17
Compound (SMILES): CN1CCC(Nc2nc(-c3ccc(C#N)c(F)c3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: DDRWRGKNIJPLMH-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of DNMT3B (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 461.59, ALogP 4.1, HBA 7, HBD 1, PSA 73.01, QED 0.57
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(CC)CC4)cc(F)c3OC)nc2N1C1CCCC1
InChIKey: SJILOTQXSDRDTH-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 1287 nM (pChEMBL 5.889999866485596)
Descriptors: MW 511.65, ALogP 4.01, HBA 8, HBD 1, PSA 77.07, QED 0.6
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)ncc12
InChIKey: ZHYFPCWVEYADJE-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 446.6, ALogP 4.49, HBA 7, HBD 1, PSA 66.29, QED 0.62
Compound (SMILES): CC(C)c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)c1
InChIKey: YPPNFJUCWALNBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 313.31, ALogP 3.3, HBA 5, HBD 0, PSA 86.51, QED 0.49
Compound (SMILES): COc1ccc(C(O)C(F)(F)CNC(=O)c2c(Cl)ccc(-c3ccn4nc(N)nc4c3)c2F)cc1
InChIKey: GVNGLGMOHLFLJG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 505.88, ALogP 3.88, HBA 7, HBD 3, PSA 114.77, QED 0.35
Compound (SMILES): CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)c(F)cc3F)cnc2c1
InChIKey: HCHLTTBJHNWMPS-BBRMVZONSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 405.42, ALogP 3.57, HBA 6, HBD 2, PSA 63.48, QED 0.68
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: VCOFKRFMSWVAQW-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.54, ALogP 3.96, HBA 4, HBD 4, PSA 103.45, QED 0.21
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCNCC4)ccc3OCCO)nc2N1C(C)C
InChIKey: FOACMORCBNZEJT-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.59, ALogP 1.97, HBA 9, HBD 3, PSA 106.09, QED 0.53
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: SJFIYCLXFWXYJF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused human PPAR-gamma transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 1278 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.46, ALogP 5.01, HBA 3, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): CC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
InChIKey: PPGIQAXDTVJAMG-XKCSPQBFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) using BFC substrate incubated for 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 520.63, ALogP 2.65, HBA 10, HBD 5, PSA 139.71, QED 0.2
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(OC)n3)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: WPRRWRTYBCTLEH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 H396P mutant (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 498.97, ALogP 3.47, HBA 10, HBD 1, PSA 105, QED 0.44
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCS(=O)(=O)c1cccc(Cl)c1
InChIKey: AGCORPYNBJHXJT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-1 from full length rat hippocampal membrane GluN1/GluN2A assessed as dissociation constant by scintillation counting analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.89, ALogP 2.57, HBA 7, HBD 1, PSA 111.14, QED 0.61
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCN(CCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)C4)c3n2)cc1C(=O)Oc1ccccc1
InChIKey: KNDPLYQCLBUGGT-GSUBSUOCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) preincubated for 30 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1150.46
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCC(=O)NO
InChIKey: XJRJBJLGXHRBHY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.53, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.26
Compound (SMILES): F[C@H]1CCNC[C@@H]1Nc1cccc(-c2cnc3cc(-c4cnn[nH]4)ccn23)n1
InChIKey: LUMTXRKTKYKINK-BBRMVZONSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 378.42, ALogP 2.29, HBA 7, HBD 3, PSA 95.82, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1N1CCN(C)CC1
InChIKey: QZICPHAJSKRRGR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 519.61, ALogP 3.57, HBA 7, HBD 2, PSA 94.87, QED 0.31
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cccnc2)c2c(N)ncnc21
InChIKey: GVSBKVKVHWARPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.5, ALogP 4.85, HBA 8, HBD 1, PSA 112.72, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC2(CCOC(=O)N2c2ccc(Cl)c(F)c2)CC1
InChIKey: DIFQMTXXBDACGK-RMKNXTFCSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human whole blood assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated with compound for 4 hrs followed by calcium ionophore stimulation and measured after 15 mins by competitive immunoassays EIA analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 428.89, ALogP 4.9, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1
InChIKey: OIPOSDCNLHDNCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 449.49, ALogP 2.84, HBA 7, HBD 2, PSA 129.2, QED 0.47
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: CVHOAQQGWYCMFU-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of human GluN1/GluN2C expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.37, ALogP 3.8, HBA 4, HBD 1, PSA 67.77, QED 0.61
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N(C)CCN(C)C)cc(F)c3OCCCO)nc2N1C1CCCC1
InChIKey: YGKGGTAKOFEWFZ-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 1455 nM (pChEMBL 5.840000152587891)
Descriptors: MW 543.69, ALogP 3.62, HBA 9, HBD 2, PSA 97.3, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC2(CCCC(=O)N2Cc2ccccc2)CC1
InChIKey: JFJXCACXSCLUAC-BUHFOSPRSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human whole blood assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated with compound for 4 hrs followed by calcium ionophore stimulation and measured after 15 mins by competitive immunoassays EIA analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 388.51, ALogP 4.27, HBA 2, HBD 0, PSA 40.62, QED 0.73