lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccnc1CN(C)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1
InChIKey: PVNIDCOYVLXXDG-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.53, ALogP 1.95, HBA 5, HBD 2, PSA 43.43, QED 0.85
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCc3ccccc3)c2)N=C2SCCCN12
InChIKey: PLSWADCBNSNPGS-SILNSSARSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.5, ALogP 4.37, HBA 4, HBD 0, PSA 41.9, QED 0.55
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC(c2ccccc2)c2ccccc2)c1
InChIKey: QKCFDPUKGKJIML-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to soluble alpha5beta1 integrin (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 516.56, ALogP 1.59, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: FAAJDIQKGWVJLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 2134 nM (pChEMBL 5.670000076293945)
Descriptors: MW 436.95, ALogP 3.47, HBA 6, HBD 3, PSA 114.18, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)C2
InChIKey: GTHLUQQEKIJSME-CXAGYDPISA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 365.36, ALogP 2.82, HBA 5, HBD 1, PSA 87.39, QED 0.9
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](Cc2ccccc2)C1
InChIKey: BARCLVRRHIHSHU-SFHVURJKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 401.49, ALogP 1.25, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(C)c23)c(COc2ccc(B(O)O)c(C=O)c2)nn1C
InChIKey: MUZZYPOVNNFUHN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 in human MOLP8 cells assessed as increase in caspase 3/7 activation
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 631.49
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
InChIKey: HLXXHUQBOMNXCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-CT from human 5-HT1B receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2438 nM (pChEMBL 5.610000133514404)
Descriptors: MW 451.57, ALogP 3.46, HBA 6, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccsc1)C(=O)O
InChIKey: KQMWEHCJOIORDW-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 245.26, ALogP 0.13, HBA 5, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2c(F)cccc2F)c1
InChIKey: JZFLEGMOTBMUMT-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 516, ALogP 4.17, HBA 7, HBD 3, PSA 127.07, QED 0.41
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)Nc3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: IBRUPFNOCSUECL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.91, ALogP 5.31, HBA 5, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccccc3)nn2)cc1
InChIKey: BHZFXBHXTCMTTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 136.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 328.35, ALogP 1.15, HBA 6, HBD 1, PSA 107.94, QED 0.72
Compound (SMILES): CCCc1ccncc1-c1ccc(CN)o1.Cl.Cl
InChIKey: ZDDOVGKCOXUEIE-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 216.28, ALogP 2.75, HBA 3, HBD 1, PSA 52.05, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AEVLMBKBJNHTAT-FKRLEHQTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as IP3 accumulation after 60 mins in presence of myo-[2-3H(N)]inositol by scintillation proximity assay
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1153.36
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIKey: GLVKAUDIPGEHHS-IPJHBYGKSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1207.45
Compound (SMILES): c1ccc(CN2CCc3cc(N4CCOCC4)ccc3C2)cc1
InChIKey: KVANVFVDVNKGNH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-Prazosin from human adrenergic alpha1B receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.42, ALogP 3.08, HBA 3, HBD 0, PSA 15.71, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NO
InChIKey: BZUDGKQASYWREU-FCEKVYKBSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Binding affinity to recombinant human MMP12 catalytic domain (Gly106 to Gly26 residues) expressed in Escherichia coli BL21 codon plus by 1D 1H aliphatic NMR spectra analysis
Measurement: Kd < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 560.65, ALogP 2.06, HBA 6, HBD 5, PSA 145.86, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(CCc1ccccc1)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ASSNHHCBTKSAJG-BEGKBBJWSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 316.1 nM (pChEMBL 6.5)
Descriptors: MW 1167.38
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)Cc1ccccc1N1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: HWHMMCVXCZIKMQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.63, ALogP 3.99, HBA 8, HBD 3, PSA 97.1, QED 0.36
Compound (SMILES): Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4cccnc4)ccc3ncc21
InChIKey: QPTLAOOZWOLYLB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 360.42, ALogP 3.3, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): COc1cc(CN2CCN(c3ccc(CC(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3)CC2)cc(OC)c1
InChIKey: UVKPOPODUXZEFY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.68, ALogP 4.59, HBA 8, HBD 1, PSA 75.1, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)CC(c2ccccc2)CC3=O)cc1
InChIKey: XCFORMSCJJLJAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 394.46, ALogP 2.78, HBA 6, HBD 2, PSA 115.04, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2ccc(Cl)cc2)cc1
InChIKey: YUNRIGMGNUAEQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 182.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 335.82, ALogP 2.25, HBA 4, HBD 1, PSA 75.76, QED 0.93
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: RHMSPEBCQQOKQO-WOXYQRHUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 985.2, ALogP -0.89, HBA 10, HBD 12, PSA 339.02, QED 0.06
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(c3ccccn3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: BYRBAVZUSYTLIS-SQHAQQRYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.65, ALogP 3.83, HBA 6, HBD 1, PSA 47.53, QED 0.61
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)CC2
InChIKey: JBKUGHMRISDLDL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 310.79, ALogP 4.06, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: VEEQSZWXUOUXPZ-ZEGFWLDJSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at holding potential of -20 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 3777.34
Compound (SMILES): Cc1cc(F)cc([C@H](Cn2c(=O)c(N3CCN(Cc4ccc(C(F)(F)F)o4)CC3)c(C)n(Cc3c(F)cccc3F)c2=O)NCCCC(=O)O)c1
InChIKey: GZTDNNCBRGJPBF-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 721.7, ALogP 5.22, HBA 9, HBD 2, PSA 112.95, QED 0.14
Compound (SMILES): O=C(NO)c1ccc(CNC2CC2c2ccccc2)cc1
InChIKey: BWTYCKXFSJVJTA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using beetle luciferin as substrate by MAO-Glo assay
Measurement: IC50 = 45840 nM (pChEMBL 4.340000152587891)
Descriptors: MW 282.34, ALogP 2.45, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: DBQMDBXMFKWIGE-OAQYLSRUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 542.64, ALogP 1.19, HBA 6, HBD 2, PSA 160.94, QED 0.48
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: QYUAAMFRQVHJMA-QQTULTPQSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.08, ALogP 6.81, HBA 5, HBD 0, PSA 51.13, QED 0.24
Compound (SMILES): CN1C(=N)NC(=O)/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: MZRQJTCZHIMXET-YBEGLDIGSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.8, ALogP 3.26, HBA 3, HBD 2, PSA 65.42, QED 0.84
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(COC3CCCCO3)cc(C(=O)O)c2)c2ccccc21
InChIKey: MBYTWRXIPXJQJP-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged TAF-1 (R1377 to D1503 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.46, ALogP 4.3, HBA 6, HBD 2, PSA 106.86, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccc4ccccc4c3)nn2)cc1
InChIKey: KKGOTVIAKMVULU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 127.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 378.41, ALogP 2.3, HBA 6, HBD 1, PSA 107.94, QED 0.55
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3C(=O)N(C)CCN(C)C)cc2c1
InChIKey: NEUFTJAEBOYDKX-GMAHTHKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.54, ALogP 2.93, HBA 3, HBD 2, PSA 68.44, QED 0.65
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: UXXHWBHOJLOKLX-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUM9
Assay: Inhibition of human Pit-1 expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.88, ALogP 5.42, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): Cn1cc(C(=O)N2CCN(C(=O)c3ccc(Br)cn3)[C@@H](c3ccc(Cl)cc3)C2)cc(-c2cccc(C#N)c2)c1=O
InChIKey: BFEHRVHTPYQIGG-HHHXNRCGSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of human recombinant N-terminal full length His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 insect cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 616.9, ALogP 5.07, HBA 6, HBD 0, PSA 99.3, QED 0.32
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1NCc1ccccc1
InChIKey: BCMBBMOZXLTCFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 440.36, ALogP 3.24, HBA 4, HBD 3, PSA 101.29, QED 0.55
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2F)c1
InChIKey: AKJKJYJADVPJEV-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(/C=C/c5ccccc5)cc4c32)ccc1C
InChIKey: CEJHRMYKGWBHHX-ZHACJKMWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 457.53, ALogP 6.14, HBA 4, HBD 1, PSA 63.99, QED 0.2
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)Cc2ccccc2)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: ZITUSIMEUFSBGD-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 156.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 528.06, ALogP 4.48, HBA 7, HBD 3, PSA 127.07, QED 0.29
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4cnn(C)c4)cc3)c2)n1
InChIKey: NPUWKDPBMLZNJM-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of recombinant human N-terminal His6-tagged SIRT5 (34 to 356 residues) expressed in Escherichia coli Transetta(DE3) using GluIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.6, ALogP 4.39, HBA 8, HBD 2, PSA 111.03, QED 0.26
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: RLQLKZTYUYIWDB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.64, ALogP 5.18, HBA 7, HBD 1, PSA 63, QED 0.43
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccc3ccccc3c2)c1
InChIKey: HOXLTGNIFJUOIA-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to soluble alpha5beta1 integrin (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 504.55, ALogP 1.19, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: PBBNRZYWKQOVEJ-NPSJJVBESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 915.11, ALogP -1.19, HBA 10, HBD 10, PSA 303.14, QED 0.07
Compound (SMILES): Cn1c(-c2cccc(Cl)c2)nc2c(NC3CCCC3)ncnc21
InChIKey: OVFDSJYMTIFUQO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 327.82, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: WWCLIIDYSGNTQD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.53, ALogP 2.83, HBA 5, HBD 3, PSA 101.98, QED 0.34
Compound (SMILES): Cl.Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cncnc2)o1
InChIKey: RRBBDWXYROBIIX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 252.28, ALogP 2.26, HBA 5, HBD 1, PSA 77.83, QED 0.77
Compound (SMILES): NC(=O)c1ccc(-n2cccc2Cc2ccccc2O)cc1N[C@H]1CC[C@H](O)CC1
InChIKey: DAFDTRSWRWXFIR-IRJFHVNHSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Binding affinity to dog GRP94 expressed in Escherichia coli BL21(DE3) incubated for 5 hrs by fluorescence polarization assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 405.5, ALogP 3.59, HBA 5, HBD 4, PSA 100.51, QED 0.5
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: IUGBGEUCXVKGQK-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human DDR2
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 560.62, ALogP 5.27, HBA 6, HBD 1, PSA 65.77, QED 0.34
Compound (SMILES): CNC(=O)C1(NC(=O)c2ccc(-c3ccc(CSc4nc5c(c(=O)[nH]4)CCC5)c(F)c3)o2)CCCCC1
InChIKey: LQPLCSWGMYVKEF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.62, ALogP 4.13, HBA 6, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)N=C2SCCCN12
InChIKey: WGRUZPUCMYXYQH-PDGQHHTCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.34, ALogP 4.7, HBA 4, HBD 0, PSA 41.9, QED 0.66
Compound (SMILES): Cc1[nH]c2c(N3CCC(N)(C(N)=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: SJDLSGMOAPOMGA-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08357
Assay: Inhibition of human Pit-2 expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 400.79, ALogP 2.2, HBA 5, HBD 3, PSA 124.82, QED 0.71
Compound (SMILES): NCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: DJQGHSUYOXRRKE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 575.09, ALogP 5.27, HBA 8, HBD 3, PSA 144.39, QED 0.23
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)nc2)c(F)cn1.[Na+]
InChIKey: NVHIVSPHWIVTQD-BMUDFBNSSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at recombinant rat GPR40 expressed in CHOK1 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 462.52, ALogP 5.57, HBA 5, HBD 1, PSA 81.54, QED 0.49
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: GUVYPTUVBVOIOM-NKFKGCMQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.02, ALogP 6.03, HBA 5, HBD 0, PSA 51.13, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NCCN
InChIKey: BKFQDASOGHAZSH-QFIPXVFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 509.63, ALogP 2.64, HBA 7, HBD 4, PSA 143.11, QED 0.24
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1
InChIKey: YOJMBDUWFJVSKK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at His6-tcs-human RORalpha LBD assessed as inhibition of biotinylated PGC1alpha (130 to 154 residues) peptide recruitment incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 515.59, ALogP 4.04, HBA 7, HBD 2, PSA 125.36, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(Cl)cc1Cl
InChIKey: AZHHAHHRNOQVSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 355.2, ALogP 1.24, HBA 4, HBD 3, PSA 126.56, QED 0.66
Compound (SMILES): CCC(CC)Nc1nc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)ncc1C
InChIKey: LNYVHFPZLPUCOL-IRXDYDNUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal GST-tagged TYK2 (871 to 1187 residues) expressed in baculovirus expression system using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.52, ALogP 3.56, HBA 7, HBD 2, PSA 69.21, QED 0.69
Compound (SMILES): O=C(O)C(F)(F)F.O=C1CC[C@@]2(C=CNC3=C2C2=NCCc4c[nH]c(c42)C3=O)C=C1Br
InChIKey: PYPXMVIZEKXZPO-GMUIIQOCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate measured over 5 mins by Dixon plot analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.23, ALogP 2.56, HBA 4, HBD 2, PSA 74.32, QED 0.72
Compound (SMILES): N#CCO[C@H](C(=O)O)[C@@H](N)C(=O)O
InChIKey: GJJKATZBLBTZJD-DMTCNVIQSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 188.14, ALogP -1.61, HBA 5, HBD 3, PSA 133.64, QED 0.47
Compound (SMILES): COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1
InChIKey: BMRIPGPHKZAYRU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)s1
InChIKey: LMYDMIZXQHWMQE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 256.33, ALogP 3.53, HBA 4, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3cc(Br)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(C(F)(F)F)o1.[Cl-]
InChIKey: MOPPDJNWKMVDHQ-QPNALZDCSA-M
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 H227A mutant after 2 hrs by fluorescence shift assay
Measurement: Kd = 24290 nM (pChEMBL 4.619999885559082)
Descriptors: MW 601.52, ALogP 4.84, HBA 7, HBD 0, PSA 42.26, QED 0.31
Compound (SMILES): CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4
InChIKey: GDQXJMLXEYSICD-LJQANCHMSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B2 catalytic domain (10 to 487 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.45, ALogP 5.46, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: WWOOWAHTEXIWBO-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (1 to 637 residue) /full length human N-terminal His tagged MEP50 expressed in baculovirus infected Sf9 insect cells assessed as reduction in methyl transfer from [3H]-SAM to biotinylated histone H4 peptide H-SGRGKGGKGLGKGGAKRHRKVLRDK-Biotin measured after 2 hrs by liquid scintillation counting
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 342.36, ALogP 0.37, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: SCPKTCVWVMYYAV-DQVLGKLOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human HeLa cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 504.74
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(NC(C)=O)cc2)[C@H]1NC(C)=O
InChIKey: LKCQZWPCJQMSBJ-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 17.49 nM (pChEMBL 7.760000228881836)
Descriptors: MW 431.53, ALogP 2.6, HBA 5, HBD 4, PSA 116.76, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)CC2)c1ccccc1
InChIKey: FGFZBTQWDLZHSI-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.6, ALogP 3.63, HBA 7, HBD 2, PSA 100.21, QED 0.37
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: PUTQASIWNBKTDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.89, ALogP 4.7, HBA 6, HBD 1, PSA 72.86, QED 0.53
Compound (SMILES): Cc1[nH]c2c(N3CCC4(CCN(C)C4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: KJBUIRNAMPCKPL-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08357
Assay: Inhibition of human Pit-2 expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 425.84, ALogP 3.86, HBA 4, HBD 1, PSA 76.02, QED 0.75
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)cc2[nH]ncc12)C1CC1
InChIKey: LGTKGILKEJZNRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.33, ALogP 3.58, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: GEYQHFAVEHANKQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK S1206Y mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 683.19, ALogP 5.71, HBA 11, HBD 6, PSA 191.87, QED 0.11
Compound (SMILES): CC[C@H](C)[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: BLBGDRJUWRFEDQ-VSERBBSRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OXTR expressed in CHOK1 cells assessed as oxytocin-induced beta-arrestin recruitment pre-incubated for 30 mins before oxytocin stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 887.09, ALogP 3.38, HBA 10, HBD 2, PSA 192.04, QED 0.15
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
InChIKey: JHJVKSXZTYMHHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 383.86, ALogP 1.32, HBA 5, HBD 4, PSA 121.52, QED 0.57
Compound (SMILES): Nc1oncc1-n1cccn1
InChIKey: UOPYLFSGKRCYBY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 150.14, ALogP 0.44, HBA 5, HBD 1, PSA 69.87, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Br)cc1Br
InChIKey: FASQQHIRLIBRPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.06, ALogP 0.58, HBA 4, HBD 3, PSA 109.49, QED 0.68
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Selectivity interaction (Kinase panel (Dundee, Z’-Lyte assay)) EUB0000636a CLK2
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIKey: YVBPGGPLSRCXIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 (unknown origin) in cells expressing G protein-regulated inwardly rectifying potassium channels (GIRKs) assessed as inhibition of L-AP4-induced response measured by thallium flux assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.36, ALogP 3.83, HBA 7, HBD 1, PSA 87.5, QED 0.62
Compound (SMILES): Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccc1F
InChIKey: JDCYIMQAIKEACU-HNAYVOBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG level after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.49, ALogP 4.54, HBA 7, HBD 1, PSA 93.13, QED 0.61
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NCCN
InChIKey: BKFQDASOGHAZSH-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 509.63, ALogP 2.64, HBA 7, HBD 4, PSA 143.11, QED 0.24
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: OMJVGJZYPBGJNW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 566.73, ALogP 3.32, HBA 9, HBD 1, PSA 100.13, QED 0.42
Compound (SMILES): CC[C@@H](C)Nc1nc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)ncc1C
InChIKey: UPSHDXGMMFOWPL-KBMXLJTQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal GST-tagged TYK2 (871 to 1187 residues) expressed in baculovirus expression system using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.49, ALogP 3.17, HBA 7, HBD 2, PSA 69.21, QED 0.74
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(F)c1
InChIKey: PPGFYYASBMMZHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 11920 nM (pChEMBL 4.920000076293945)
Descriptors: MW 353.44, ALogP 3.15, HBA 5, HBD 1, PSA 45.98, QED 0.78
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: FLSMVCMSUNISFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 334.18, ALogP 2.59, HBA 5, HBD 1, PSA 81.18, QED 0.93
Compound (SMILES): O=C1N=C2SCCN2/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: BURFSVIWOYGDGT-BOPFTXTBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 370.86, ALogP 4.2, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)o1
InChIKey: MJCBCFDXXBMZFR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 240.26, ALogP 3.06, HBA 4, HBD 1, PSA 65.19, QED 0.76
Compound (SMILES): CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O[Si](C)(C)C(C)(C)C)[C@]3(CC[C@@H]21)CO3
InChIKey: KHPKUNRFOODLLZ-HGYQLGRQSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human HeLa cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.74
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCc1ccc(N3CCN(Cc4cc(O)cc(O)c4)CC3)cc1)C2
InChIKey: FLIMQEFVMJHVIW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as inhibition of agonist-induced IP1 accumulation preincubated for 30 mins followed by agonist addition measured after 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.65, ALogP 4.38, HBA 8, HBD 3, PSA 97.1, QED 0.34
Compound (SMILES): COc1cc(CN2CCN(c3ccc(CCC(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3)CC2)cc(OC)c1
InChIKey: JEEPTLVRHQZJFJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as inhibition of agonist-induced IP1 accumulation preincubated for 30 mins followed by agonist addition measured after 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 4.98, HBA 8, HBD 1, PSA 75.1, QED 0.32
Compound (SMILES): C/C(CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)=C(/F)CN
InChIKey: MLQQKXMYXPIYTH-XXGJDRSASA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 394.54, ALogP 3.68, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2ccccc21
InChIKey: NMSQMKXWQOPPRS-NTEUORMPSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Activation of GFP-tagged RasGRP3 (unknown origin) expressed in HEK293 cells after 30 mins by immunoblot method
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 371.43, ALogP 2.83, HBA 6, HBD 1, PSA 77.76, QED 0.66