lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCCC(CNS(C)(=O)=O)C2)n1
InChIKey: KCFDGZLDCHUDKS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 552.61, ALogP 1.76, HBA 11, HBD 1, PSA 127.6, QED 0.44
Compound (SMILES): O=C1C(c2cccc3ccccc23)Oc2cc(N3CCOCC3)ccc2N1Cc1ccc(F)cc1
InChIKey: DLIDLSXFKJSHOH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.53, ALogP 5.48, HBA 4, HBD 0, PSA 42.01, QED 0.4
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)C(OC(=O)Cc1c(C)[nH]c2ccccc12)C(F)(F)F
InChIKey: JBVBQGISBFEFTC-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 484.48, ALogP 4.93, HBA 5, HBD 2, PSA 89.01, QED 0.38
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)c2nnc(COc3cccc(C(F)(F)F)c3)s2)cc1
InChIKey: WANMHASEFFXOOK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 451.43, ALogP 4.41, HBA 6, HBD 2, PSA 101.41, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: HVCDPLXZORWNLR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 556.06, ALogP 3.81, HBA 6, HBD 0, PSA 97.61, QED 0.49
Compound (SMILES): COc1ccc(C2(C(=O)Nc3ccn(Cc4ccccc4)n3)CC2)cc1
InChIKey: IVCTYJMTUDZZID-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 347.42, ALogP 3.61, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): OC(CCN1CCN(c2ccccc2-c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: LYUXTBMTDMWBRL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat brain synaptosomes assessed as reduction in [3H]-5-HT uptake measured after 15 mins by scintillation counting method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 441.4, ALogP 5.91, HBA 3, HBD 1, PSA 26.71, QED 0.52
Compound (SMILES): COc1cc2c(N(C)C3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: JHXDJXMQZRAMSL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 492.66, ALogP 5.21, HBA 7, HBD 0, PSA 54.21, QED 0.38
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4ccc(Cl)cc4)ccc23)cc1
InChIKey: LPWPKKYDTKCQIZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.83, ALogP 4.25, HBA 4, HBD 4, PSA 107.11, QED 0.3
Compound (SMILES): Cc1ccc(CSc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: JJSRRCSUDKCPDQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to DNA-tagged human partial length TrkA expressed in mammalian expression system by qPCR method
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.56, ALogP 3.6, HBA 7, HBD 2, PSA 72.97, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cc1
InChIKey: PFSGRYSHTMXMAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.45, ALogP 2.03, HBA 8, HBD 2, PSA 109.5, QED 0.71
Compound (SMILES): CCCCC(=N)NCCCCCNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: JAKVDGNIPIFHSH-NJHUAGHJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin)
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 729.02, ALogP 5.56, HBA 6, HBD 6, PSA 146.65, QED 0.06
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: BQHJOYWJGZSPEM-UHFFFAOYSA-N
Target: Cell cycle histidine kinase CckA (SINGLE PROTEIN), Caulobacter vibrioides
UniProt: Q9X688
Assay: Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escherichia coli in presence of varying levels of ATP measured every 60 secs for 2 hrs by PK/LDH enzyme coupled assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 316.74, ALogP 3.82, HBA 4, HBD 3, PSA 78.37, QED 0.69
Compound (SMILES): CCCCN1CC(CC(=O)NO)(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: SFXKMKOJTQHRSJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 512.63, ALogP 3.15, HBA 7, HBD 3, PSA 120.86, QED 0.27
Compound (SMILES): CN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.Cl
InChIKey: CERSITJKEBNMGH-OGPPPPIKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 526.03, ALogP 5.34, HBA 6, HBD 2, PSA 80.32, QED 0.41
Compound (SMILES): O=C(O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)c(O)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1
InChIKey: IOWICEXKQYAHTK-VHBRHXFYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate assessed as residual activity after 30 mins by spectrometric method
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 906.71, ALogP 2.43, HBA 23, HBD 14, PSA 397.65, QED 0.05
Compound (SMILES): CCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C2/SC(=O)NC2=O)cc1
InChIKey: QGKVLQVNFQMFMB-PXLXIMEGSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 482.01, ALogP 6.48, HBA 6, HBD 1, PSA 73.22, QED 0.28
Compound (SMILES): Cc1ncc(C(=O)Nc2ccc(-c3ccsc3)cn2)cn1
InChIKey: SOLDOKBPILMFGH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.36, ALogP 3.16, HBA 5, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(Oc4ccc(F)cc4)cc3)c3c(N)ncnc32)C1=C
InChIKey: BRTQQSUAGYMUID-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 441.47, ALogP 4.31, HBA 6, HBD 2, PSA 95.06, QED 0.45
Compound (SMILES): CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)c(F)c1
InChIKey: GJVPOLFGHISOPU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 498.56, ALogP 3.7, HBA 5, HBD 0, PSA 94.37, QED 0.55
Compound (SMILES): O=C(NCC(Cc1ccccc1)N1CCN(c2ccccn2)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: OHRFKUYNFFTIQS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.09, ALogP 5.1, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): Cc1ccccc1C(C)NCc1ccc(-c2ncccn2)cc1
InChIKey: VZKMBSRXWUHIKL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb80-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 303.41, ALogP 4.3, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COC[C@@]1(O)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C
InChIKey: RGEBEGDIDBNSOC-IFACKABFSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (unknown origin) assessed as stabilization of protein-protein interaction between 14-3-3zeta and fluorescein-labeled phosphopeptide by measuring Kd of FAM-KRSHpSV-COOH at 40 uM by fluorescence polarization assay (Rvb = 470 +/- 20 nM)
Measurement: Kd = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 552.71, ALogP 2.45, HBA 9, HBD 4, PSA 127.07, QED 0.38
Compound (SMILES): CCO/N=C(\C)c1ccc(OCCCCCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1
InChIKey: DEIXBFZTRBKFRL-XIEYBQDHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.59, ALogP 3.04, HBA 7, HBD 1, PSA 110.35, QED 0.31
Compound (SMILES): Brc1cc(-c2cc(Br)c(Br)c(Br)c2)cc(Br)c1Br
InChIKey: UXOOFXUEODCAIP-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of nuclease activity of APE1 in human glioblastoma cells assessed as reduction in AP site DNA cleavage
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 627.59, ALogP 7.93, HBA 0, HBD 0, PSA 0, QED 0.28
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCNc3c4c(nc5ccc(OC)cc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: NAVQOCQBNUXPCV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 576.7, ALogP 5.73, HBA 7, HBD 2, PSA 94.48, QED 0.21
Compound (SMILES): CC(CC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)OCc2ccccc2)[C@H]2CCC[C@H]21)C(=O)O
InChIKey: IRJLMDCDAHZCBR-SSPNSNKQSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 476.57, ALogP 5.16, HBA 4, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)C(=O)O
InChIKey: NXFCVZUVDCJRNI-BVISUOFCSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 761.77, ALogP 4.2, HBA 8, HBD 4, PSA 151.39, QED 0.2
Compound (SMILES): Cc1nc(C)c(COc2ccc(CC(O)C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2nc(C)c(C)nc2C)nc1C
InChIKey: CLVPUYKLVGKBAE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 703.89, ALogP 6.22, HBA 10, HBD 3, PSA 144.27, QED 0.11
Compound (SMILES): O=C(NCC(Cc1ccccc1)N1CCC(O)(C(F)(F)F)C1)C1(c2ccc(F)cc2)CCC1
InChIKey: WSJNOMFLZGTWKZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 464.5, ALogP 3.97, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CCCCCCCCCCCCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: PGXWNRJZBFQJBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 426.61, ALogP 4.79, HBA 5, HBD 2, PSA 76.02, QED 0.43
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCN1CCN(CCN)CC1
InChIKey: JIPDKNZYSVBKGQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 503.72, ALogP 2.31, HBA 8, HBD 3, PSA 92.84, QED 0.27
Compound (SMILES): Cc1ccccc1-n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCOCC3)nc21
InChIKey: NNMBDVJBKJSFIY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 476.49, ALogP 3.73, HBA 8, HBD 2, PSA 96.78, QED 0.4
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccccc2)c(F)c1
InChIKey: WOBLZJGHTCKJLU-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.35, ALogP 5.37, HBA 3, HBD 1, PSA 51.46, QED 0.52
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCCN)C2)c1
InChIKey: AGBTXTCHHBIZAM-DDAUYOFQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.68, ALogP 4.75, HBA 5, HBD 3, PSA 104.89, QED 0.35
Compound (SMILES): O=C(NC1CCCCC1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: OVKYOOTTWMYNIV-SAABIXHNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 360.45, ALogP 3.71, HBA 3, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc4ccccc4n3CCC(C)C)CC2)cc1
InChIKey: LSROLZTXOJDEIJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in Xenopus laevis oocytes by two-electrode voltage clamp assay
Measurement: IC50 = 211.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 420.6, ALogP 5.21, HBA 5, HBD 1, PSA 42.32, QED 0.52
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1ccccn1
InChIKey: HGXNOYBAMIJINM-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 356.43, ALogP 2.44, HBA 5, HBD 3, PSA 106.34, QED 0.6
Compound (SMILES): C#CCN(CCCOc1ccc2ccc(=O)oc2c1)Cc1ccccc1
InChIKey: GHIIGHDVYFUDOT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 38610 nM (pChEMBL 4.409999847412109)
Descriptors: MW 347.41, ALogP 3.7, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(F)c(F)c2)c(F)c1
InChIKey: IXQUZEYQDBFCFO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 461.33, ALogP 5.65, HBA 3, HBD 1, PSA 51.46, QED 0.46
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=O)c4ccc(C(=O)NO)s4)ccc3OCC)nc12
InChIKey: KWPDGIBPYMKQRI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 481.53, ALogP 3.09, HBA 9, HBD 3, PSA 139.2, QED 0.2
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)c1
InChIKey: AZQCZYDYIDSRQS-KOBZZRQBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 567.75, ALogP 5.4, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): COc1cc(-c2nc3ccc(Br)cn3c2NC2CCCCC2)ccc1OCCCN1C(=O)c2ccccc2C1=O
InChIKey: DSBGDVLIELEKOH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FRET assay
Measurement: Ki = 10.33 nM (pChEMBL 7.989999771118164)
Descriptors: MW 603.52, ALogP 6.58, HBA 7, HBD 1, PSA 85.17, QED 0.17
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5cccc(Cl)c5)C[C@@]4(C(=O)OCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: UOGIKQMVVSOGKM-AZKQZHLXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 564.04, ALogP 5.16, HBA 5, HBD 1, PSA 66.84, QED 0.51
Compound (SMILES): Cn1c(Cl)c2c(c1C(=O)NCc1ccccc1Cn1cncn1)CCC(C)(C)C2
InChIKey: UOXOWMNNZYBJHK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 411.94, ALogP 3.76, HBA 5, HBD 1, PSA 64.74, QED 0.69
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(CSc6ccc(O)cc6)cc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: CXSPNIIOIPHYEX-NGZQOOFQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 649.8, ALogP 5.59, HBA 7, HBD 3, PSA 98.07, QED 0.34
Compound (SMILES): c1ccc([Se]CCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: XMDLSKASKATOJI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of equine serum BuChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.49
Compound (SMILES): O=C(CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2)NO
InChIKey: RMOBNDMRQYSACF-UHFFFAOYSA-N
Target: Meprin A subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16819
Assay: Inhibition of meprin alpha (unknown origin)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 358.35, ALogP 1.65, HBA 7, HBD 2, PSA 89.49, QED 0.6
Compound (SMILES): Cc1cc(OCC(C)C)cc(C)c1-c1cccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1
InChIKey: HNNBLOMEWJORAL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 482.6, ALogP 5.44, HBA 5, HBD 1, PSA 89.9, QED 0.41
Compound (SMILES): C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1CC(=O)O
InChIKey: LLYFYLIOCKQYGX-KSSFIOAISA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 447.97, ALogP 1.71, HBA 7, HBD 3, PSA 114.61, QED 0.61
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc4sc(F)cc34)CC2)ccn1
InChIKey: VWSIRRGCSLAFGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 442.56, ALogP 3.78, HBA 6, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): N#Cc1ccc(O[C@H](c2cnc(C3CC3)nc2)[C@H](CO)NC(=O)C(F)(F)F)c(Br)c1
InChIKey: PQHSOWWAJMKRKP-GOEBONIOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.26, ALogP 3.15, HBA 6, HBD 2, PSA 108.13, QED 0.62
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4cncnc4C)cc(Cl)cc32)cc(C)c1F
InChIKey: XRHUUKAYZCVNAR-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.98, ALogP 4.67, HBA 6, HBD 1, PSA 58.87, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GBIPYJZQBQEPRC-LUKCZKMGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 837.94, ALogP -1.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(F)cc(Br)c12
InChIKey: UMRNQJMUIVBBCJ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 330.11, ALogP 2.78, HBA 2, HBD 3, PSA 90.39, QED 0.8
Compound (SMILES): OC1CN(C2CCC(c3ccccc3)CC2)CCc2ccccc21
InChIKey: ADQMXWXMBYWIKU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 321.46, ALogP 4.3, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCC[C@](C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1
InChIKey: MVWBRJCSHVIQES-CUJCATKOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at recombinant human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 411.59, ALogP 4.81, HBA 6, HBD 2, PSA 87.49, QED 0.4
Compound (SMILES): c1ccc(CNc2ccc3nsnc3c2)cc1
InChIKey: KSFWRGMNEJUQKG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 3 mins by colorimetric assay
Measurement: IC50 = 42150 nM (pChEMBL 4.380000114440918)
Descriptors: MW 241.32, ALogP 3.3, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(C3=NNC(c4cccc(Br)c4)C3)cc2)ccn1
InChIKey: SVZJDNDOMDBENZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins using FAM-labeled peptide and ATP by mobility shift assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 451.32, ALogP 4.43, HBA 5, HBD 2, PSA 75.61, QED 0.6
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)COCC3)c1
InChIKey: PYIJMDNOTHIJHZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.61, ALogP 4.08, HBA 9, HBD 1, PSA 113.05, QED 0.45
Compound (SMILES): CCCCCCn1c(NC2CCN(CCc3ccc(OC)cc3)CC2)nc2ccccc21
InChIKey: NDVLMIAITDNNGP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in Xenopus laevis oocytes by two-electrode voltage clamp assay
Measurement: IC50 = 29.96 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.63, ALogP 5.74, HBA 5, HBD 1, PSA 42.32, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: RXYBVIDHAWBWAD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 124.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 365.43, ALogP 3.28, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(CN(C)Cc3ccccc3)cc2)cc1O
InChIKey: HKPNHUAZURUPMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 390.48, ALogP 4.21, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): CNC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)c(C(F)F)cc34)nn2C2CCOCC2)C1
InChIKey: KYSBIBBIUAZJKR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 520.58, ALogP 5.09, HBA 6, HBD 1, PSA 77.21, QED 0.41
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)c2nnc(Cc3cccc(F)c3)s2)cc1
InChIKey: KNYSVWOHFYBVDG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.42, ALogP 3.54, HBA 5, HBD 2, PSA 92.18, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MDTWSBWZWYKHJU-XDDGOCGTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as increase in calcium flux after 60 to 120 mins by fluo-4 dye based FLIPR assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 681.84, ALogP -1.04, HBA 10, HBD 8, PSA 251.91, QED 0.15
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1
InChIKey: ADXXCXPQVKVQSA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 334.42, ALogP 3.18, HBA 4, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCCCOc2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: KXIGVZZUXSZDRL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 425.59, ALogP 4.68, HBA 5, HBD 0, PSA 72.91, QED 0.57
Compound (SMILES): CNc1nc(Cl)nc2c1cnn2C
InChIKey: KTBJQNWGZYGMEI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 197.63, ALogP 1.06, HBA 5, HBD 1, PSA 55.63, QED 0.69
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4ccccn4)nc(N4CCOCC4)nc32)c1
InChIKey: BKTDJFYZVSLYHT-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.44, ALogP 2.8, HBA 8, HBD 1, PSA 80.99, QED 0.55
Compound (SMILES): Cc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)nc1
InChIKey: YJMHRFTVOKUYAI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 474.53, ALogP 1.15, HBA 12, HBD 1, PSA 128.54, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(O)Cn2c3ccccc3c3ccccc32)C2CCCCC2)cc1
InChIKey: UCCCKNGJKCIFEZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 492.64, ALogP 5.19, HBA 5, HBD 1, PSA 71.77, QED 0.37
Compound (SMILES): Cc1cc(C)c(OCCN2CCN(CCOCCO)CC2)c(C)c1.Cl.Cl
InChIKey: RKMCLONQEBHHEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 3168 nM (pChEMBL 5.5)
Descriptors: MW 336.48, ALogP 1.62, HBA 5, HBD 1, PSA 45.17, QED 0.69
Compound (SMILES): CC1(C)CC(=O)N(C[C@@H](NC(=O)Nc2nc(Cl)c(Cc3ccccc3)n(CC(=O)Nc3cc(F)ccc3C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2=O)C(C)(C)C)C(=O)C1
InChIKey: RPZUMNMATJQMKI-SSEXGKCCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype-1a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in presence of co-factor 2K-NS4A by fluorescence assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 904.34, ALogP 6.11, HBA 10, HBD 4, PSA 205.74, QED 0.1
Compound (SMILES): COc1ccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)cc1
InChIKey: QYMANNSFVZXJQA-UHFFFAOYSA-N
Target: Meprin A subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16819
Assay: Inhibition of recombinant human meprin alpha expressed in insect cells using Abz-YVADAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 344.37, ALogP 1.9, HBA 5, HBD 3, PSA 99.1, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NNC(=O)c3ccccn3)cs2)cc1
InChIKey: PIRBPYCZPHRHLF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 338.39, ALogP 2.59, HBA 5, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): CCN1CCN(S(=O)(=O)c2cnc3ccc(-c4cccnc4)nn23)CC1
InChIKey: CYGPMZHDGRYWRD-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 372.45, ALogP 1.12, HBA 7, HBD 0, PSA 83.7, QED 0.68
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: VRROWBWSLINEDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 495.49, ALogP 1.72, HBA 11, HBD 1, PSA 115.65, QED 0.39
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2cccn2-c2ccc(Br)cc2)c1C
InChIKey: ASJGCNCJUZJAIR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 428.33, ALogP 5.45, HBA 3, HBD 1, PSA 51.46, QED 0.54
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: HZGBUEIBRGHLGQ-GZTJUZNOSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Partial agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 283.33, ALogP 2.22, HBA 4, HBD 2, PSA 64.93, QED 0.67
Compound (SMILES): CN1CCN(C(CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)Cc2ccccc2)CC1
InChIKey: NFENEEDDYWPLSY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 440.03, ALogP 4.13, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)c1ccc(Cl)cc1
InChIKey: OOJHIKMLUYSTPE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 38610 nM (pChEMBL 4.409999847412109)
Descriptors: MW 287.7, ALogP 3.13, HBA 4, HBD 0, PSA 52.21, QED 0.7
Compound (SMILES): c1ccc(COc2cccc3snc(Nc4cccnc4)c23)cc1
InChIKey: GUJHRELZMJHCNV-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.42, ALogP 5.01, HBA 5, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIKey: QUFBFSMDTSFORH-INIZCTEOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 434.57, ALogP 3.98, HBA 7, HBD 1, PSA 75.42, QED 0.45
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3ccncc3OC)ccc2N1C(C)=O
InChIKey: YVTNNRBIKCBIET-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.51, ALogP 4.91, HBA 4, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): CCc1ccc2c(c1)[C@H](N(C(=O)CCC(=O)O)C1CC1)[C@@H]1CCC[C@@H]1N2C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: ZJTRNXKAZICCLV-MRCUYLHHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 544.57, ALogP 5.87, HBA 4, HBD 1, PSA 87.15, QED 0.45
Compound (SMILES): COc1cc2ccc3cc2cc1OCCCN(C)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
InChIKey: GIQMNUOUWOYJCI-PPQXFSAKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 797.97, ALogP 3.04, HBA 11, HBD 3, PSA 181.91, QED 0.36
Compound (SMILES): CCNc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: KHEKCWKGNNYJEO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1491 nM (pChEMBL 5.829999923706055)
Descriptors: MW 388.88, ALogP 4.03, HBA 5, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc2ncccc2c1
InChIKey: MWFTZTQORLSDMP-JJIBRWJFSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant full length EPAC1 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 369.21, ALogP 4.72, HBA 5, HBD 1, PSA 78.14, QED 0.41
Compound (SMILES): CCc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
InChIKey: MCLQWVHXUKWDAG-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 345.4, ALogP 5.11, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): CC1(C)CC(=O)c2c(ncn2Cc2ccccc2)C1
InChIKey: RFBPVILFBZHGJC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of Aldosterone Synthase: Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additionally, 2 μM of corticosterone and 50 units of CYP11B2 activity. Reactions are started by the addition of NADPH to 1 mM and allowed to proceed for 90 minutes at 37° C. Reactions are terminated by the addition of 60 μL of MeCN containing an internal standard for mass spectrometry. One hundred microliters are then transferred to a glass filter plate and centrifuged at 570×g for 5 minutes and the filtrate is collected. Reaction product aldosterone is quantified by mass spectrometry. To determine the assay blank value (0% activity), NADPH is omitted from some reactions.Dose dependent inhibition is quantified by the inclusion of compound at various concentrations. Maximum activity (100%) is defined by reactions containing NADPH, but without compound. Activities at each concentration are expressed as a percentage of the maximum activity (y-axis) and plotted against concentration of compound (x-axis) and the concentration corresponding to 50% activity (IC50) determined using the XLFit curve-fitting program using a 4-parameter logistic model.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 254.33, ALogP 3.09, HBA 3, HBD 0, PSA 34.89, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(COCCOC)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: VDHXBYFUTPMXSB-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.92, ALogP 3.51, HBA 8, HBD 1, PSA 82.04, QED 0.46
Compound (SMILES): COc1ccc(C(C(=O)N(C)c2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1
InChIKey: YNDNEBUBSIAXAF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.56, ALogP 4.16, HBA 4, HBD 1, PSA 82.71, QED 0.6
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: SWKKDZAXQGRBLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 310.4, ALogP 1.63, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(NNC(=O)c1csc(-c2ccc(F)cc2)n1)c1ccccn1
InChIKey: CBQXUTRQZFECDX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 342.36, ALogP 2.42, HBA 5, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 425.41, ALogP 3.97, HBA 5, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): O=c1c2cn[nH]c2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: FNFRMMHSANDSEF-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 352.39, ALogP 3.54, HBA 5, HBD 1, PSA 63.57, QED 0.45
Compound (SMILES): Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(-c2cccc(N3CCc4cc(C5CC5)cc(F)c4C3=O)c2CO)n1
InChIKey: YFAWRQMBLMUWKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 581.65, ALogP 4.41, HBA 9, HBD 3, PSA 129.73, QED 0.29