lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12
InChIKey: ASZPIOTWYSADLY-VXNXHJTFSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 614.82, ALogP 5.07, HBA 11, HBD 2, PSA 124.81, QED 0.22
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCO)n1-c1ccc(Cl)cc1C(F)(F)F
InChIKey: GUKPXCNCKVJPOE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 500.93, ALogP 4.65, HBA 5, HBD 2, PSA 88.4, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(O)c3c2OCCO3)CC1
InChIKey: ZYPHLHODRPNBKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 250.3, ALogP 0.92, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
InChIKey: KFCQYSLOQCIYFQ-FQEVSTJZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells by electrophysiology method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 486.59, ALogP 1.88, HBA 9, HBD 1, PSA 112.93, QED 0.63
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCOCC2)cc1F
InChIKey: WPCMGHHEOJLHRM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 419.93, ALogP 3.97, HBA 6, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): COc1ccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c(C)c1
InChIKey: UZKILEXRQHQUEW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC6 expressed in baculovirus infected High5 cells using Boc-Lys(epsilon-acetyl)-AMC as substrate measured after 3 hrs
Measurement: IC50 = 111.04 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.56, ALogP 4.54, HBA 8, HBD 4, PSA 125.47, QED 0.19
Compound (SMILES): CCn1nc(-c2cncc3ccccc23)cc1-c1cccnn1
InChIKey: RKUHSSOCENTAPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 3.58, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): CNc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: GIJJXBWHJXYRLM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.36, ALogP 3.33, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: HFJSZFWORLLTCG-AXVFINCXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at EYFP-fused human MC5R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 375.2 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1045.24
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: XDODCAWEKUDZLV-FQEVSTJZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 465.55, ALogP 3.65, HBA 6, HBD 2, PSA 108.3, QED 0.27
Compound (SMILES): CCOc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: SHMHGBZUFQHAIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.38, ALogP 2.53, HBA 7, HBD 1, PSA 87.44, QED 0.61
Compound (SMILES): COc1ccc2cccnc2c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIKey: JEIWXIPRKPROPH-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.58, ALogP 5.08, HBA 6, HBD 0, PSA 41.49, QED 0.44
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ccccc3Cl)CC2)c2ccc(F)cc2)cc1
InChIKey: XMVSHQFUFFWCTO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 442.94, ALogP 5.55, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): COc1ccccc1NC(=S)NCCN(C)C
InChIKey: WGGARZSAXKSVFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of AChE1 in Anopheles gambiae head extract using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 253.37, ALogP 1.54, HBA 3, HBD 2, PSA 36.53, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIKey: SQGRDKSRFFUBBU-SFHVURJKSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.4, ALogP 3.29, HBA 8, HBD 1, PSA 76.05, QED 0.6
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccccc1C#N.Cl
InChIKey: SEQKWVFOCJDPPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 310.37, ALogP 3.6, HBA 3, HBD 1, PSA 45.05, QED 0.89
Compound (SMILES): CCC(=O)NC1Cc2ccccc2N(c2ccccc2)C1
InChIKey: NALLTBMZGLIISQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 280.37, ALogP 3.28, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Fc1ccc(F)c(-c2cc(Nc3ccnc4cn[nH]c34)ccn2)c1
InChIKey: DUNSTQZKFKHIIG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Calu6 cells assessed as reduction in Smad2/3 phosphorylation
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.31, ALogP 4.04, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2S1
InChIKey: HWSPBTHTURAQDM-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.42, ALogP 4.13, HBA 6, HBD 3, PSA 73.83, QED 0.4
Compound (SMILES): Cc1cc2oc(=O)[nH]c2cc1Cl.NC(CO)(CO)CO
InChIKey: JXOGSMSAIVQXAH-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat KMO
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 183.59, ALogP 2.08, HBA 2, HBD 1, PSA 46, QED 0.68
Compound (SMILES): CC1(c2cccc(Cl)c2)NC(=O)c2c(Cl)cc(Nc3cc(NC(=O)C4CC4)ncn3)c(=O)n21
InChIKey: RZKFMYXHNVBJJV-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Mnk Biochemical Enzymatic Assay: Compounds are screened for Mnk inhibition using the ADP-Glo kinase assay kit (Promega, catalogue No. V9101). All kinase reactions are performed in Reaction Buffer E (15 mM HEPES pH7.4, 20 mM NaCl, 1 mM EGTA, 10 mM MgCl2, 0.1 mg/ml BGG, and 0.02% Tween-20). Final Mnk1 reactions contained 10 nM recombinant Mnk1 (Life Technologies, PR9138A), 100 μM Mnk substrate peptide Ac-TATKSGSTTKNR-NH2 (American Peptide Company), 300 μM ATP, and varying concentrations of the inhibitory compound of interest. Final Mnk2 reactions contained 3 nM recombinant Mnk2 (Life Technologies, PV5607), 50 μM Mnk substrate peptide Ac-TATKSGSTTKNR-NH2 (American Peptide Company), 10 μM ATP, and varying concentrations of the inhibitory compound of interest. Final DMSO concentration in each reaction is 1%. Kinase reactions are carried out in 96-well half-area white flat-bottom polystyrene plates in a final volume of 25 μl. Mnk1/2 enzymes are pre-incubated with compound and peptide substrate for 5 minutes prior to the addition of ATP. After the addition of ATP, kinase reactions are incubated at room temperature for 40 minutes. Reactions are subsequently stopped by the addition of 25 μl of ADP-Glo Reagent and incubating for an additional 40 minutes. The final luminescent signal used for kinase activity readout is produced by the addition of 45 μl of Kinase Detection Reagent (ADP-Glo kit, Promega) and incubating for 40 minutes. The luminescent signal is detected using a Victor 2 multilabel counter (Perkin Elmer) and the concentration of compound necessary to achieve inhibition of enzyme activity by 50% (IC50) is calculated using signals from an 8-point compound dilution series.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 485.33, ALogP 3.5, HBA 7, HBD 3, PSA 118.01, QED 0.51
Compound (SMILES): O=C1CCc2cc3cc(c2N1Cc1ccccc1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: AFKBQOSFOXILAT-SYUVZMNCSA-N
Target: Zinc finger and BTB domain-containing protein 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05516
Assay: Inhibition of GAL4 DNA binding domain fused PLZF BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 587.08, ALogP 4.51, HBA 9, HBD 2, PSA 104.46, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LKEAIHXFSIJDBX-SKXFTCKDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 858.78, ALogP 2.69, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): Nc1ccc2c(c1)Oc1c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn-2c13
InChIKey: RQDLKRUGGQZJNC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Human Topoisomerase IIalpha Decatenation Inhibition Assay: Human Topoisomerase IIα assays were carried out by adding the compounds to 185 ng of kinetoplast DNA (kDNA, from TopoGen) in the buffer supplied by the manufacturer before the addition of 2 U of the enzyme. The samples were incubated for 15 minutes at 37° C. before the addition of 4 μL of a stop buffer containing 5% sarkosyl, 0.25% bromophenol blue, and 25% glycerol. The reactions were then analyzed by electrophoresis in 1% agarose gels containing 0.5 g/mL ethidium bromide before being photographed under UV light.
Measurement: IC50 = 2925 nM (pChEMBL 5.53000020980835)
Descriptors: MW 396.38, ALogP 1.93, HBA 7, HBD 3, PSA 109.82, QED 0.44
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(F)nc3)n2)nc1C1(c2ccccc2)CC1
InChIKey: PFCJCBIDBSZBGG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.42, ALogP 3.14, HBA 7, HBD 1, PSA 95.4, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cc(-c2cccc(Cl)c2)cc(-c2cccc(Cl)c2)c1)CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O
InChIKey: OZHIFGOMORPPQM-ZCLHRBOTSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vitro fluorimetric assay
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 694.64, ALogP 7.69, HBA 4, HBD 4, PSA 135.51, QED 0.09
Compound (SMILES): CC(C)Oc1ccc2c(c1)CCN(C(=O)c1cccc(Cl)c1)C2COc1ccc(OC(F)(F)F)cc1
InChIKey: UCWGAZYZEIAXKR-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 519.95, ALogP 6.84, HBA 4, HBD 0, PSA 48, QED 0.34
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4ccn(C)c24)C3=O)cc(C)c1Cl
InChIKey: QAGXRQPLERZDFS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 3 hrs by TR-FRET assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): c1cc(NC2=NCC3(CN4CCC3CC4)O2)ncn1
InChIKey: GGGRBSQPJNGKRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(F)ccc3O)cc12
InChIKey: QXIOZIFTPMAING-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human FGFR4 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 299.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CC#CCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: ZWEJQPAQWAVDQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 235.26, ALogP 0.85, HBA 3, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): CN(CCc1ccccc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: IHAYYZJTSWAPGW-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.41, ALogP 1.53, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): C/C=C/C(=O)Nc1cccc(CNc2c(C(N)=O)cnn3cccc23)c1
InChIKey: RYYSIWTYQJZYCT-GORDUTHDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 349.39, ALogP 2.56, HBA 5, HBD 3, PSA 101.52, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: HYXRTRZBBNXEJX-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 1.55, HBA 4, HBD 2, PSA 73.91, QED 0.83
Compound (SMILES): CCNC(=O)NCCc1cccc2ccc(OC)nc12
InChIKey: DABHKXUHVABBHL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 273.34, ALogP 2.1, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](C(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: HMMNTFZFLXHAFY-QFIPXVFZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 4.24, HBA 4, HBD 0, PSA 58.97, QED 0.52
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CC(=O)C2CCCCC2)c1
InChIKey: GQBVAINCXLEUTG-WOJBJXKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.49, ALogP 3.65, HBA 3, HBD 1, PSA 63.4, QED 0.88
Compound (SMILES): C[C@H](Nc1cc(N)nc(N)n1)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: GGVRHHQKUVZGLQ-QMMMGPOBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length PI3Kgamma using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.83, ALogP 1.89, HBA 9, HBD 4, PSA 153.42, QED 0.41
Compound (SMILES): c1ccc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)cc1
InChIKey: MWUZFFWTKOGEKF-WDYNHAJCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.66, ALogP 5.05, HBA 4, HBD 2, PSA 40.19, QED 0.42
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3CN3CCN(C)CC3)ccc21
InChIKey: BJJMBBQPMRRYOP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human His-tagged c-kit cytoplasmic domain (544 to 976 residues) expressed in baculovirus expression system using Ser/Thr 6 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2c1C(=O)CCC2
InChIKey: GZFJPALDEYOFHA-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of human CECR2 (P423 to D543 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.5, ALogP 4.67, HBA 4, HBD 2, PSA 88.26, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)O)c1O[C@H]1CN[C@H](C(=O)O)C1
InChIKey: JNIFKVSMKCUSLI-SCZZXKLOSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (RS)-[3H]AMPA from eGFP-fused recombinant rat full length GluA2 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 265.26, ALogP 0.89, HBA 4, HBD 3, PSA 95.86, QED 0.75
Compound (SMILES): CN1C(=O)CCc2cc3cc(c21)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: QRERFNICIICVTE-QLVMYSCWSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 510.98, ALogP 2.94, HBA 9, HBD 2, PSA 104.46, QED 0.48
Compound (SMILES): Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1
InChIKey: ZHPMYDSXGRRERG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at recombinant human mu-opioid receptor expressed in CHO cell membranes assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 4 hrs by microbeta scintillation counting method
Measurement: IC50 = 22.61 nM (pChEMBL 7.650000095367432)
Descriptors: MW 418.51, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@@H](O)C4)s3)cc12
InChIKey: DSUZLJDXUJUTGI-LLVKDONJSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of AICARFT in human MDA-MB-231 cells assessed as increase in ZMP levels using low folate media after 16 hrs by LC-MS method
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 409.46, ALogP 2.1, HBA 6, HBD 3, PSA 102.5, QED 0.61
Compound (SMILES): Cc1nc(N(CCN(C)C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(N)(=O)=O
InChIKey: UODMTXPJKJAUES-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 458.61, ALogP 2.9, HBA 6, HBD 1, PSA 96.6, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PTUWXCITCTWVNG-RMGWGXNZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 1681.03
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCCC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: JBAYIFKKENLJOW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 440.5, ALogP 3.74, HBA 6, HBD 0, PSA 67.55, QED 0.45
Compound (SMILES): Cc1cc(-c2cc(Nc3ccn(C)n3)nc3[nH]cc(C#N)c23)ccn1
InChIKey: NCCAAOKZIUHGAC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant phosphorylation at ser935 expressed in BacMam transduced HEK293 cells after 48 hrs by in-cell Western assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 329.37, ALogP 3.28, HBA 6, HBD 2, PSA 95.21, QED 0.6
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: STUHIEJGFYWXSJ-PPHZAIPVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.56, ALogP 4.41, HBA 6, HBD 1, PSA 84.66, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1
InChIKey: BWWQQSBRUHYWRF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin) using isocitrate as substrate preincubated for 30 mins followed by substrate addition in presence of NADP+ measured up to 5 mins by resorufin-based fluorescence assay
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 532.6, ALogP 4.3, HBA 8, HBD 3, PSA 148.4, QED 0.28
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1)C(=O)O
InChIKey: RGHRXKZPSJWWED-YMNIQAILSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.22, ALogP 1.68, HBA 6, HBD 4, PSA 163.99, QED 0.31
Compound (SMILES): O=C1COc2c(N3CCN(CCCCOc4ccn5ncc(/C=N/O)c5c4)CC3)ccc(O)c2N1
InChIKey: AQCPIJGBSDFUKW-CVKSISIWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 480.53, ALogP 2.16, HBA 10, HBD 3, PSA 124.16, QED 0.15
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](COC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: ITBSPOVDFCHMCL-NRFANRHFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.55, ALogP 4.4, HBA 5, HBD 0, PSA 68.2, QED 0.45
Compound (SMILES): Cc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: VJOVLSVJHGOQIL-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: KHDDWTQSLGVKIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 386.47, ALogP 2.47, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(CCc2ccccc2)CC1
InChIKey: YFKULYYWSYOHDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 377.53, ALogP 3.22, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CNC(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
InChIKey: PYKDJHBKQBUYDN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 464.45, ALogP 0.76, HBA 6, HBD 3, PSA 122.29, QED 0.47
Compound (SMILES): COc1cccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)c1
InChIKey: IJJVAGUSYJJKAW-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 392.46, ALogP 1.96, HBA 8, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)Cc2ccccc2)c1
InChIKey: AWIXXBJOLGROKM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 331.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3ncc(C#N)c3c2)CC1
InChIKey: JMDXHUNKNDOMJU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 405.5, ALogP 3.2, HBA 7, HBD 0, PSA 66.03, QED 0.54
Compound (SMILES): CC(C)Cc1cc(CCC(=O)O)ccc1OCc1ccccc1SC(F)(F)F
InChIKey: NYSBKHIOHITXBV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 412.47, ALogP 6.09, HBA 3, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): COc1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2n1
InChIKey: IVGVIXYZACDUMF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 293.25, ALogP 3.42, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): Cn1cc(Cc2ccc3c(c2)OCO3)nc1N
InChIKey: JRABMMXJICHILK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.25, ALogP 1.32, HBA 5, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](Cc2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: CWAINENDBQWWRD-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 16840 nM (pChEMBL 4.769999980926514)
Descriptors: MW 480.57, ALogP 4.64, HBA 4, HBD 3, PSA 97.79, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3nccc3c2)CC1
InChIKey: LKXCWTFZOCKBJZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 393.49, ALogP 2.88, HBA 6, HBD 1, PSA 62.11, QED 0.67
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: WIFBSCSDNJMVTE-CMDGGOBGSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 289.72, ALogP 4.17, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): O[C@]1(C2CC2)CC[C@H](Nc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2Cl)CC1
InChIKey: WJLUROCTNUSXPD-HMRCJKRNSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cells assessed as cellular impedance measured for 20 mins with 15 sec time interval followed by 40 mins with 5 mins time interval and subsequently measured with 15 mins time interval in presence of endogenous glutamate levels by RTCA
Measurement: EC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 504.98, ALogP 6.52, HBA 5, HBD 2, PSA 62.45, QED 0.4
Compound (SMILES): COc1ccc(Cn2cc(CNc3c4c(nc5ccccc35)CCCC4)nn2)cc1
InChIKey: PORMFFYKJHDMRT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 399.5, ALogP 4.37, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc2ccccc2c1
InChIKey: YEIBVAVFCWVTQA-JXMROGBWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver CYP3A4 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.31, ALogP 4.13, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccc(F)cc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: YLOYRSFMNLQTKN-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK cells assessed as inhibition of forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: EC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 322.29, ALogP 0.06, HBA 4, HBD 4, PSA 129.72, QED 0.62
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)c1
InChIKey: BKRZYDXKJLEFCP-CTHHTMFSSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.35, ALogP 1.49, HBA 5, HBD 2, PSA 88.68, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MCAFPCRPYYXZQK-XKIFMCPMSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1287.54
Compound (SMILES): CC(C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: HZDQGBWBFORQGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 431.46, ALogP 4.9, HBA 4, HBD 1, PSA 68.54, QED 0.33
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(O)ccc2S1
InChIKey: CEEOEORRYAZYLP-GFCCVEGCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 2.05, HBA 6, HBD 4, PSA 84.83, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: LLIOXDFZHJSTMG-XCVCLJGOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 386.35, ALogP 2.88, HBA 4, HBD 2, PSA 98.49, QED 0.77
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIKey: PYRQGIOHCHXGEL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.37, ALogP 3.28, HBA 5, HBD 3, PSA 114.54, QED 0.62
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@@H](O)[C@@H](O)C3)cc2)c1
InChIKey: AVMNWMSCOPMWAG-WMPKNSHKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate assessed as reduction in C17-S1P formation preincubated for 30 mins with substrate measured after 15 mins by LC-MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.59, ALogP 3.09, HBA 6, HBD 2, PSA 87.07, QED 0.53
Compound (SMILES): COc1ccc(C2C[Se]c3ccc(Cl)cc3N2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: GNFJQMZESLSJGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 4 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 523.86
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(=O)NC(C)(C)C(N)=O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UGLVXQVNWHYFMO-URYYLNOGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Human SGLT2 Inhibition Assay: Human sodium/glucose co-transporter type 2 (SGLT2; accession number P31639; GI:400337) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT2-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT2-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT2 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT2 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were added to the cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 518.63, ALogP 1.19, HBA 8, HBD 5, PSA 151.34, QED 0.33
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccnc2)cc1OC
InChIKey: PDSRGLUXNFRKQM-FNORWQNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver CYP3A4 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C[C@H](N)C(C)C
InChIKey: IZGVMSAOTUPPMM-OCOCNQEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN5428 uptake at wild type human DAT expressed in African green monkey COS7 cells after 90 mins
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 486.6, ALogP 4.84, HBA 5, HBD 1, PSA 64.79, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: JWILUIVAYLRFIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT4 (800-end residues) expressed in baculovirus infected sf21 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 535.65, ALogP 4.78, HBA 8, HBD 4, PSA 141.48, QED 0.15
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1)c1ccccc1
InChIKey: OHVIRCSJFFPEGC-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate assessed as reduction in C17-S1P formation preincubated for 30 mins with substrate measured after 15 mins by LC-MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.52, ALogP 4.47, HBA 4, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): COc1cc(C[C@H]2C[C@H]2C(=O)O)c(Br)c(Br)c1OC
InChIKey: YKKJXISLEKOFOH-POYBYMJQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.06, ALogP 3.49, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): Cc1cccc(C(=O)NC(=[Se])Nc2cccc(S(N)(=O)=O)c2)c1
InChIKey: VXIWOFCMGHWQNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 396.33
Compound (SMILES): C[C@]1(O)CCN(c2c(C#N)c(C(F)(F)F)nc3cc[nH]c23)C1
InChIKey: KPYPGCUCWADQFY-ZDUSSCGKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02974
Assay: Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 310.28, ALogP 2.41, HBA 4, HBD 2, PSA 75.94, QED 0.85
Compound (SMILES): CN(C1CC1)S(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: HOLMYYWTRUCOEO-KLPPZKSPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induced STAT5 phosphorylation preincubated for 45 mins followed by EOP addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 350.45, ALogP 0.85, HBA 5, HBD 2, PSA 94.22, QED 0.81
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: FFQAZZWXNIAWGV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using p53 fluorogenic peptide (379 to 382 residues) RHKKAc as substrate by fluorescence-based assay
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 452.56, ALogP 2.96, HBA 5, HBD 3, PSA 101.98, QED 0.42
Compound (SMILES): COc1ccc([C@@H](O)P(=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-]
InChIKey: HSHWJQGGJKYMDI-UFBFGSQYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.25, ALogP 0.67, HBA 7, HBD 4, PSA 173.22, QED 0.3
Compound (SMILES): CC(O)C[Se]c1ccccc1
InChIKey: QZYCRLZJNSHFKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 4 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 215.15
Compound (SMILES): [2H]/C(c1nc[nH]c1C(C)(C)C)=c1/[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
InChIKey: UNRCMCRRFYFGFX-JTSGUJNOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 336.4, ALogP 0.74, HBA 3, HBD 3, PSA 94.4, QED 0.64
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C(=O)OCCCCC#N)CCC3)cc1OC2(C)C
InChIKey: YEYOEESLXRHGDX-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 423.55, ALogP 5.66, HBA 5, HBD 1, PSA 79.55, QED 0.36
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCN(Cc4ccccc4)CC3)cc2N1
InChIKey: OBHNCJRRIPBISW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 421.59, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): Cc1c(C(=O)NC2CCC(O)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: FCDJMZAEKUQHBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 620.48, ALogP 5.85, HBA 7, HBD 2, PSA 110.52, QED 0.31