lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]ncc(N2CCc3c(ncnc3Oc3ccccc3C(F)(F)F)C2)c1Cl
InChIKey: DAAVXHCBMFIHTB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293-T-REx cells assessed as decrease in riluzole-induced calcium response preincubated for 5 min followed by riluzole stimulation by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 423.78, ALogP 3.59, HBA 6, HBD 1, PSA 84, QED 0.69
Compound (SMILES): CCNC(=O)N1CCN(c2ncnc3ccc(OC)cc23)CC1
InChIKey: FLSPBGAIGNIIOF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 315.38, ALogP 1.49, HBA 5, HBD 1, PSA 70.59, QED 0.93
Compound (SMILES): CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccn1
InChIKey: SLKZPRFZJOVYEX-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 419.92, ALogP 5.14, HBA 6, HBD 2, PSA 83.82, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2[nH]nnc2CNC2CCCCC2)cc1
InChIKey: IXFJREBPCTXUOH-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of beta lactamase VIM-2 in Pseudomonas aeruginosa 3015473 in presence of nitrocefin as reporter substrate measured after 5 mins by microplate spectrophotometry analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 363.49, ALogP 2.01, HBA 5, HBD 3, PSA 99.77, QED 0.7
Compound (SMILES): CC1(C)C(=O)N(Cc2c(F)cccc2Cl)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc21
InChIKey: OEBVYNULNKSONR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells assessed as IRF3 reporter activation measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 490.88, ALogP 5.65, HBA 2, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): CCCOc1cccc(C(OC(=O)NC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)P(=O)([O-])[O-])c1.[Na+].[Na+]
InChIKey: SEVIBOFHVLULPM-SADSOMEESA-L
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal 6His-tagged ST6Gal-1 (Glu44 to Cys406 residues)
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 515.41, ALogP -0.45, HBA 10, HBD 6, PSA 209.64, QED 0.24
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(C(F)(F)F)cc3)c3cc(-c4cccc(C(=O)O)c4)cnc32)cc1
InChIKey: VKALLRUDELALQF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 488.47, ALogP 7.09, HBA 4, HBD 1, PSA 64.35, QED 0.29
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]cc4/C=C/c4cncc(F)c4)nc23)CC1
InChIKey: ORGDJFFHLOIVSB-NSCUHMNNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.45, ALogP 2.8, HBA 6, HBD 2, PSA 89.62, QED 0.54
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2cccnc2)CC1
InChIKey: JVQDURQXGLQDCC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 362.48, ALogP 3.21, HBA 4, HBD 2, PSA 53.18, QED 0.75
Compound (SMILES): COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1C1CCC(F)(F)C1
InChIKey: BHEYFJTYNBJVLL-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 324.29, ALogP 1.43, HBA 5, HBD 2, PSA 100.73, QED 0.89
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(OC(F)(F)Cl)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: LHUWQFXYZQHDNT-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 630.03, ALogP 4.68, HBA 9, HBD 2, PSA 136.97, QED 0.28
Compound (SMILES): CCCCCC(=O)N1c2ccccc2N=C2CC(c3ccc(OC)c(OC)c3)CC(O)=C2C1c1ccc(C(F)(F)F)cc1
InChIKey: NNTIUAYUQKWPSI-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 592.66, ALogP 8.85, HBA 5, HBD 1, PSA 71.36, QED 0.27
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: ACWDLPJOHUSGSY-HOTGVXAUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 343.36, ALogP 2.24, HBA 3, HBD 3, PSA 79.46, QED 0.8
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4nc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: AUJXPBQCBPELRL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.5, ALogP 2.43, HBA 8, HBD 1, PSA 92.07, QED 0.53
Compound (SMILES): CCCC[C@@H](CO)Nc1nc(N)nc2cccnc12
InChIKey: CYONUIQGZDGWMR-VIFPVBQESA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 261.33, ALogP 1.57, HBA 6, HBD 3, PSA 96.95, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(-c2ccccc2)c2ccccc21
InChIKey: IGXNNNXVKQSHAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 333.41, ALogP 4.55, HBA 3, HBD 0, PSA 39.07, QED 0.55
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(CSc3ccccc3C(F)(F)F)C2)n1
InChIKey: IAMFFGDLTXXICN-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 397.42, ALogP 4.12, HBA 5, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)C(C)n2nc3ccccn3c2=O)cc1
InChIKey: UPSSIQXMIAXYPI-LSLKUGRBSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 324.38, ALogP 2.24, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): COc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: BLMDVYRPCVHXPK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 291.31, ALogP 3.89, HBA 4, HBD 1, PSA 63.94, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: MSOYNLJXRFELEM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.6, ALogP 5.93, HBA 5, HBD 2, PSA 86.8, QED 0.31
Compound (SMILES): Cc1c(OCc2ccccc2)c(=O)ccn1-c1ccc(CC(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIKey: YLJZWEQPWIFQJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured for 5 mins by Ellman's reagent based UV-Vis spectrophotometric method
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 571.7, ALogP 6.86, HBA 6, HBD 1, PSA 73.22, QED 0.21
Compound (SMILES): COc1ccc(CC(=O)N2CCC[C@H](c3ccnc4ncnn34)C2)cc1OC
InChIKey: CAIKQTIAGHXTOX-HNNXBMFYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 381.44, ALogP 2.09, HBA 7, HBD 0, PSA 81.85, QED 0.67
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cccnn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: OCYOMKXZQVSNDK-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 530.56, ALogP 2.9, HBA 9, HBD 2, PSA 140.63, QED 0.4
Compound (SMILES): CCCc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: RZZNXSGMLLJMOS-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 281.32, ALogP 4.09, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): COc1ccccc1-c1ccc(NS(=O)(=O)c2ccc(C)cc2)nn1
InChIKey: PWDCPNJKIPMIGM-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse liver mitochondrial KMO by measuring the 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 355.42, ALogP 3.26, HBA 5, HBD 1, PSA 81.18, QED 0.76
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(N)c(C(F)(F)F)c2)cc1
InChIKey: UQDWJMZFFRYYMX-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.36, ALogP 3.65, HBA 3, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nn(CC)c(=O)c32)C1
InChIKey: URDKXIGHHHJHGO-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.56, ALogP 4, HBA 8, HBD 1, PSA 108.27, QED 0.41
Compound (SMILES): CO[C@@]12CC[C@H](NCCCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: HAVQMMOFQDNJHT-MOSLHWROSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 402.49, ALogP 1.65, HBA 6, HBD 3, PSA 91.26, QED 0.62
Compound (SMILES): CNCCC(Oc1cccc(N2CCN(C)c3nc(C(F)(F)F)ncc3C2=O)c1)c1cccs1
InChIKey: MNOIUVGGVHWYLP-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 3316 nM (pChEMBL 5.480000019073486)
Descriptors: MW 491.54, ALogP 4.38, HBA 7, HBD 1, PSA 70.59, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2ccnc(-c3ccccn3)c21
InChIKey: MUQXMFODCOGCJD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 3 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 4.27, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC(=O)N4CCOCC4)C(=O)C3)cc2n1
InChIKey: SCSDWBGCADDERI-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)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 604.74, ALogP 1.93, HBA 11, HBD 0, PSA 109.16, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: CGCLVPSJRSZKQQ-OEQBFNACSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 3056.69
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1ccccc1O
InChIKey: MPJJEYGSDJPLIT-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.73, ALogP 7.01, HBA 3, HBD 2, PSA 58.56, QED 0.34
Compound (SMILES): C[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc1cccc(c1)CSCCNC2=O
InChIKey: GEYNSTBJBJHKBR-BVFDFVGUSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1387.6
Compound (SMILES): Cc1c(Oc2cccc(/C=C3\SC(=O)NC3=O)c2)ncnc1OC1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: UDZBGGKITPJMQL-HAHDFKILSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 stably transfected in CHO-K1 cells assessed as increase in cAMP stimulation after 1 hr by enzyme immunoassay
Measurement: EC50 = 105.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 546.61, ALogP 5.08, HBA 9, HBD 1, PSA 119.95, QED 0.4
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCc2ccccc2)cc1
InChIKey: QQLPOACSDWBZPR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 295.43, ALogP 4.31, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: UGLKCDXPKTXNIK-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.05888 nM (pChEMBL 10.229999542236328)
Descriptors: MW 601.71, ALogP 1.86, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): C=CCOc1ccc2c(c1[C@H]1C[C@@H]1CN)CCO2.Cl
InChIKey: FZWYHBPGWPDQNR-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 245.32, ALogP 2.25, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CCOc1cc(NCc2cccc(-c3ccccc3)c2C)c(C)cc1CN[C@H](CO)C(=O)O
InChIKey: WEDLENJROCVANQ-RUZDIDTESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 448.56, ALogP 4.52, HBA 5, HBD 4, PSA 90.82, QED 0.34
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1cnc2c(N3CCNCC3)nccc21
InChIKey: AKWDQCXADBCXRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes incubated for 1 hr by micro-beta plate reader based analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 361.4, ALogP 1.22, HBA 7, HBD 1, PSA 80.12, QED 0.76
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(c1)/C(=C\c1ccco1)C(=O)N2
InChIKey: CCPIWDZIBSSFQT-NBVRZTHBSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 365.43, ALogP 3.59, HBA 4, HBD 2, PSA 74.58, QED 0.79
Compound (SMILES): O=C(c1c(F)cccc1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIKey: WQGAVWGGVVYYFU-WQVCFCJDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OXIR
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 458.42, ALogP 3.95, HBA 6, HBD 1, PSA 83.9, QED 0.6
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)cc2)nn1)c1ccc(F)cc1
InChIKey: ROUCAEOTGWEOQC-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 312.3, ALogP 2.04, HBA 5, HBD 2, PSA 80.04, QED 0.77
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)cc12)c1ccccc1
InChIKey: PSKGKFLVQJOKPI-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 407.5, ALogP 4.17, HBA 5, HBD 3, PSA 99.77, QED 0.45
Compound (SMILES): C/C(C=O)=C\CCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIKey: YMDFLUKVLRMRRY-NTEUORMPSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of Vgamma9Vdelta2 T cells proliferation incubated for 3 days by gamma delta TCR/PE-CD3+ antibody staining based FACS analysis
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 406.41, ALogP 3.84, HBA 8, HBD 0, PSA 105.2, QED 0.18
Compound (SMILES): CCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3noc(C)n3)c1)C2=O
InChIKey: YGXYMHVIWJXJFG-INIZCTEOSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.46, ALogP 2.9, HBA 8, HBD 1, PSA 100.28, QED 0.71
Compound (SMILES): CCc1c(CC(N)=O)[nH]c2ccc(Cl)cc12
InChIKey: MHZMTOJJCQSXHN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SIRT1 (193 to 741 residues) expressed in Escherichia coli expression system using RHKK(Ac)W-NH2 as substrate measured after 2 hrs by HPLC method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 236.7, ALogP 2.41, HBA 1, HBD 2, PSA 58.88, QED 0.84
Compound (SMILES): Cc1cc2nc(N[C@H]3C[C@@H](O)C3)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: TVZWNUDRPDQWSN-IYBDPMFKSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 441.48, ALogP 3.59, HBA 7, HBD 2, PSA 83.4, QED 0.63
Compound (SMILES): CN(c1cnc(-c2ccc(-c3cn[nH]c3F)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIKey: RYDOWDXTCLYQEM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 425.51, ALogP 3.52, HBA 7, HBD 3, PSA 102.85, QED 0.59
Compound (SMILES): CCCCc1n[nH]c2c1C(c1ccccc1OC)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: FZPICGJXBNQUTA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.49, ALogP 5.17, HBA 5, HBD 1, PSA 84.25, QED 0.44
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)ccc2c1
InChIKey: QVZCCZRTVHTBPK-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 465.58, ALogP 3.98, HBA 6, HBD 1, PSA 84.67, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CYQYBXRQNHZQGK-WJEUDXBVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed as stimulation of Ca2+ mobilization by Calcium 6-GF dye based fluorescence based assay
Measurement: EC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 2062.49
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2C)CC1
InChIKey: PFULRXSHHBVYJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.06, HBA 6, HBD 0, PSA 54.9, QED 0.6
Compound (SMILES): Cc1nc(NC(=O)NC[C@H](C)OCC2CC2)sc1C#Cc1ccncc1
InChIKey: MUCBGWQDHLDMPA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.48, ALogP 3.18, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): O=C(O)CNc1nc(N2CCC(=O)CC2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: JFZCZTIQCVKBNJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 424.48, ALogP 3.21, HBA 7, HBD 3, PSA 111.63, QED 0.56
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4cc(OC)c(OC)c(OC)c4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: FIMIKSCMXJYEOW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 35.64 nM (pChEMBL 7.449999809265137)
Descriptors: MW 622.65, ALogP 6.42, HBA 10, HBD 1, PSA 123.67, QED 0.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: LOECSGUTAUQGIB-YZCAGTBWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed as stimulation of Ca2+ mobilization by Calcium 6-GF dye based fluorescence based assay
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 2626.94
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LUMCBFHEUIRYEI-BXVWHTCBSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6-tagged EphA2 Fc (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.61, ALogP 5.61, HBA 3, HBD 2, PSA 89.62, QED 0.61
Compound (SMILES): C[C@H](CN1CCCCCC1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: IZFWXPXCTQFPQU-CYBMUJFWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.41, ALogP 3.75, HBA 5, HBD 1, PSA 71.26, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(C(N)=O)c4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: WHDRCMWBXPSMBM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 509.5, ALogP 3.05, HBA 8, HBD 4, PSA 186.52, QED 0.21
Compound (SMILES): Oc1ccc2[nH]ncc2c1C(c1ccc(-c2cncnc2)cc1)N1CCCCC1
InChIKey: KKZUUULBIAGULI-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 385.47, ALogP 4.3, HBA 5, HBD 2, PSA 77.93, QED 0.55
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
InChIKey: BMWMKGNVAMXXCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation in human whole blood assessed as reduction in BTK phosphorylation incubated for 30 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.53, ALogP 3.25, HBA 7, HBD 2, PSA 97.2, QED 0.59
Compound (SMILES): O=C(C1CC1)n1nc([N+](=O)[O-])c2cccnc21
InChIKey: DYYLINAZBVXIDU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 232.2, ALogP 1.39, HBA 6, HBD 0, PSA 90.92, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1cc(C#N)cc(-c2c[nH]c3ncc(-c4cccc(C(=O)N5CCCC5)c4)cc23)c1
InChIKey: FSQJUWXHIYGERV-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 485.57, ALogP 4.38, HBA 5, HBD 2, PSA 118.95, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@@H](c3[nH]c4ccccc4c3CCn3cc(-c4cccc(Cl)c4)nn3)N(C#N)C[C@@H]2CC[C@@H]1O
InChIKey: ZNXVYSTWUAFJFS-PPUVJRIJSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in CHO-K1 cells by PathHunter beta-arrestin assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 559.07, ALogP 4.73, HBA 8, HBD 2, PSA 120.06, QED 0.26
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccccc2)[C@@H](C)C1
InChIKey: BDHMNSRVYVHWEZ-DOTOQJQBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 377.49, ALogP 3.39, HBA 4, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): CCOC(=O)N1CCC(Oc2ncnc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)c2C)CC1
InChIKey: UKKOTJOIKPIHCW-PDGQHHTCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 stably transfected in CHO-K1 cells assessed as increase in cAMP stimulation after 1 hr by enzyme immunoassay
Measurement: EC50 = 157.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.53, ALogP 3.9, HBA 9, HBD 1, PSA 119.95, QED 0.61
Compound (SMILES): Oc1ccc(C[C@@H]2CCc3cc(O)ccc32)cc1
InChIKey: XGRXLJYMKZFZBV-LBPRGKRZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 240.3, ALogP 3.37, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(C)cc2)cc1
InChIKey: XICHPSAXUDZUGP-BHCMCYHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 677.81, ALogP 6.03, HBA 7, HBD 3, PSA 137.72, QED 0.1
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCC3)c2cc1N1CCN(C)CC1
InChIKey: UTCMGNNWMXRBKY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 441.54, ALogP 3.99, HBA 6, HBD 1, PSA 77.29, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(-c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)cc1C#N
InChIKey: VLYFKDYNNQDDII-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 443.5, ALogP 4.28, HBA 6, HBD 1, PSA 99.59, QED 0.61
Compound (SMILES): Cc1cc(CCN)ccc1-c1ccc(N)cc1
InChIKey: SRQSHYMWUVXIIT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293T cells assessed as induction of cAMP production by BRET assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 226.32, ALogP 2.75, HBA 2, HBD 2, PSA 52.04, QED 0.79
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(C(N)=O)ccc4F)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: BRUUFCWHLTYUBK-QDLLFRBVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.06, ALogP 5.29, HBA 5, HBD 2, PSA 91.03, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2c(F)cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.Cl.Cl
InChIKey: MAHJAQUBKSDMBA-JCHYYCFVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 804.92, ALogP 6.1, HBA 8, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): O=C(O)Cc1ccccc1CNC(=O)[C@@H]1CSSCCCCN[C@@H](Cc2ccc(O)cc2)CC(=O)N1
InChIKey: PQLKIXHAJNOYFQ-GMAHTHKFSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant full length human IRAP expressed in HEK293T cells assessed as substrate cleavage using Leu-MCA as substrate by fluorogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.7, ALogP 2.89, HBA 7, HBD 5, PSA 127.76, QED 0.35
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3c2OCCO3)CC1
InChIKey: FJTNCCYYNUGHTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.138 nM (pChEMBL 9.859999656677246)
Descriptors: MW 466.91, ALogP 3.86, HBA 5, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCC2
InChIKey: WXPHPKFSQNEPGK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 468.41, ALogP 5.85, HBA 6, HBD 2, PSA 75.62, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cc(OC)cc2c1-c1ccc(-c2ccccc2OCC)nc1
InChIKey: HAPOCLJQCMSMIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 458.51, ALogP 5.56, HBA 7, HBD 0, PSA 79.77, QED 0.32
Compound (SMILES): Cn1ncc2cc(Nc3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: AALBOVMFPPKODG-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 410.91, ALogP 3.47, HBA 6, HBD 2, PSA 75.08, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(/C=N/NC(=O)N2CCc3ncnc(Nc4ccc(F)c(Cl)c4)c3C2)cc1
InChIKey: HPWGCNJLMFPREW-LUOAPIJWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins under shaking condition followed by substrate addition and measured after 45 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 502.96, ALogP 3.52, HBA 7, HBD 2, PSA 116.65, QED 0.41
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(Cc1ccc(-n3cc(-c4ccc(C(=O)OC)c(NC(=O)c5ccc6ccccc6n5)c4)nn3)cc1)C2
InChIKey: VSSBUXPZPYVRTL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in topotecan-cultured human MCF7 cells using Hoechst 33342 as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 786.89, ALogP 6.15, HBA 13, HBD 1, PSA 148.39, QED 0.08
Compound (SMILES): COc1ccc(C(=O)N2CCCC(c3ccnc4ncnn34)C2)cc1OC
InChIKey: AKSUADMVMWEIKU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 367.41, ALogP 2.16, HBA 7, HBD 0, PSA 81.85, QED 0.7
Compound (SMILES): Cc1cc(O[C@H]2CC[C@H](C(C)(C)C)CC2)c(CN2CC(CC(=O)O)C2)c2ccccc12
InChIKey: WQCOWEHXDJEELJ-MEMLXQNLSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.6, ALogP 6.04, HBA 3, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): CCNC(=O)Oc1ccc(CN(CC)CCCCCCOc2cc(O)c3c(=O)c4ccccc4oc3c2)cc1
InChIKey: SYAITRUNDPAKAH-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 and measured for 180 secs by Ellman's method
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 532.64, ALogP 6.22, HBA 7, HBD 2, PSA 101.24, QED 0.16
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1ccccc1
InChIKey: NKWPVUWMOSIFGY-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.74, ALogP 7.3, HBA 2, HBD 1, PSA 38.33, QED 0.35
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)CNC(=O)c1ccccc1
InChIKey: OMIRMBSQNSGXBK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.33, ALogP 0.99, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3N3CCCCC3)nn2)cc1
InChIKey: HTWCHXFUFLELFB-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO by measuring the 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 408.53, ALogP 4.24, HBA 5, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): COCCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: LWILKIIYWUKZFM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 465.58, ALogP 4.17, HBA 10, HBD 1, PSA 91.91, QED 0.42
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: KHWQLQMKSMNUBQ-HOTGVXAUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 359.81, ALogP 2.75, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): Cc1cc(-c2cnc3[nH]nnc3c2)cc2c1C(=O)N(C(C)C1CC1)C2
InChIKey: VFBGJECPUFJWSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.39, ALogP 3.08, HBA 4, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: XHYJUBYDAVQIEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 193.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 466.46, ALogP 1.92, HBA 5, HBD 4, PSA 147.46, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccccc2F)c2nonc12
InChIKey: LHFMCJFWSFJACX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 317.24, ALogP 2.52, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Oc2c3occc3cc3ccc(=O)oc23)cc1
InChIKey: FIUNGTDDQHDHHT-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 634.71, ALogP 4.96, HBA 9, HBD 2, PSA 148.52, QED 0.18
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: BFWBQVYSRBUWIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 474.99, ALogP 5.34, HBA 5, HBD 0, PSA 45.92, QED 0.34
Compound (SMILES): c1ccc2cc(OCCCN3CCN(c4ccncc4)CC3)ccc2c1
InChIKey: PNHJCOHIEQSSKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human SP-FLAG-tagged H3R expressed in HEK293T cells measured after 60 to 120 mins by liquid scintillation counting analysis
Measurement: Ki = 67.19 nM (pChEMBL 7.170000076293945)
Descriptors: MW 347.46, ALogP 3.83, HBA 4, HBD 0, PSA 28.6, QED 0.63
Compound (SMILES): COc1ccc(CC(=O)Nc2cc([C@@H]3CC[C@H](OC(=O)N[C@H]4CC[C@H](O)CC4)C3)[nH]n2)cn1
InChIKey: UHOXKVIMEROOGG-TVFCKZIOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged human recombinant GSK3beta H350L mutant expressed in baculovirus-infected Sf21 cells assessed as reduction in production of ADP using 5-FAMKRREILSRRPpSYR-COOH peptide as substrate preincubated with enzyme for 15 mins followed by further incubation with ATP for 30 mins by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 457.53, ALogP 2.66, HBA 7, HBD 4, PSA 138.46, QED 0.5