lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccc(F)cc3)cc2)N1
InChIKey: AQOBMGIKHTWQEH-SJORKVTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 314.36, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): Cl.N[C@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1
InChIKey: YAQXXNVPRBKCKN-UNTBIKODSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 280.37, ALogP 2.14, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): COc1ccccc1N1C(=O)CC(S)C1=O
InChIKey: NXOPDGRCIKHJDT-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 237.28, ALogP 1.26, HBA 4, HBD 1, PSA 46.61, QED 0.62
Compound (SMILES): Fc1ccc2c3c1CCN3CCNC2
InChIKey: OAWPQISEPYCCKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 192.24, ALogP 1.29, HBA 2, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1cccc(C)c1
InChIKey: ZICHQPYHYXFUFB-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 276.36, ALogP 2.75, HBA 5, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): Cn1nccc1[C@H]1CCCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1
InChIKey: NEBBLFXFQXPNBT-BEFAXECRSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 463.51, ALogP 3.78, HBA 7, HBD 1, PSA 99, QED 0.56
Compound (SMILES): O=C(CCC(=O)N1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: BRYMZSSAIDEFEM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of tracer K10 binding to NanoLuc-CDK2/Cyclin A (unknown origin) expressed in human HEK293 cells after 1 hr in presence of ATP by NanoBRET assay
Measurement: IC50 = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 815.85, ALogP 1.73, HBA 13, HBD 7, PSA 259.61, QED 0.06
Compound (SMILES): Cc1cccc(CNc2cnn(C)c(=O)c2Cl)c1
InChIKey: RTUHMTDAYSJHQE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.73, ALogP 2.35, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): C[C@H](C(=O)Nc1ccc(Cl)cc1)C12CC(NC(=O)c3cccc(Cl)c3)(C1)C2
InChIKey: BNRLLFCJYSXTKN-ZJDGCUJOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 403.31, ALogP 4.92, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): Cc1ccc2nc(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)[nH]c2c1C
InChIKey: OSVZNVVMEBJFQW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.58, ALogP 5.09, HBA 5, HBD 3, PSA 86.88, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccc(OCCBr)cc2s1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: MYXGDDQVVISPPH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.37, ALogP 5.55, HBA 5, HBD 1, PSA 68.29, QED 0.28
Compound (SMILES): O=C(CCCCCCCCCc1ccccc1)OC(CBr)COP(=O)(O)O
InChIKey: IHTMTVSBHMPLJC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 465.32, ALogP 4.77, HBA 4, HBD 2, PSA 93.06, QED 0.17
Compound (SMILES): CC1CC1C(=O)N1CCN(c2nc(-c3cnn(C)c3)ncc2C#N)C[C@H]1C
InChIKey: ZXXHAWWIMOPNIX-MFOWVQHXSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): COCC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: TZQHRVVWTLCDGG-WEMGFATFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 640.81, ALogP 1.88, HBA 11, HBD 3, PSA 167.41, QED 0.18
Compound (SMILES): CCn1c(=O)n2nc(C(=O)O)cc2c2cc(F)c(N3CC[C@@H](CN)C3)cc21
InChIKey: BBEDLTIWNFNFMF-JTQLQIEISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.39, ALogP 1.29, HBA 7, HBD 2, PSA 105.86, QED 0.71
Compound (SMILES): Brc1ccc2c3c1CCCCN3CCNC2
InChIKey: MFRUSLSKSYHARP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 281.2, ALogP 2.7, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): COc1ccccc1C1C([N+](=O)[O-])C(Cc2c[nH]cn2)NC12c1ccccc1-c1nc3ccccc3nc12
InChIKey: SLXSPHAYNAQJBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 504.55, ALogP 4.23, HBA 7, HBD 2, PSA 118.86, QED 0.27
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(F)cc4F)nc3c2)cc1
InChIKey: KYGBPWOYRHKSJD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.45, ALogP 5.44, HBA 4, HBD 1, PSA 63.83, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2CC(C)N(C(=O)c3ccc(OC)cc3F)C(C)C2)c(F)c1
InChIKey: AXEACVXVOQJBDU-UHFFFAOYSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.44, ALogP 3.36, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): CCn1cc(NC(=O)OCc2ccc(F)c(F)c2)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: AWIJPWFUKGERSU-FQEVSTJZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 297.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 526.61, ALogP 5.77, HBA 7, HBD 2, PSA 79.62, QED 0.3
Compound (SMILES): COC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)nc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O
InChIKey: OGQMNAXCCVMAIA-GIWGUXGFSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 by Alexa Fluor 647 staining based TR-FRET assay
Measurement: IC50 = 0.152 nM (pChEMBL 9.819999694824219)
Descriptors: MW 929.87, ALogP 6.53, HBA 10, HBD 1, PSA 142.44, QED 0.17
Compound (SMILES): O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccc(-c2ccc(F)cc2)cc1)NCc1ccccc1
InChIKey: BFFIZNMTHIORQW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of human Cav3.3 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 620.84, ALogP 8.75, HBA 5, HBD 1, PSA 47.94, QED 0.16
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3nsc4ccccc34)CC2)c2cccc3c2n1CCC3
InChIKey: LXNQXNYRRQSMER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 475.66, ALogP 4.74, HBA 7, HBD 0, PSA 46.3, QED 0.35
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCCNC(=O)Nc3ccc(Cl)c(Cl)c3)c2)c1
InChIKey: NLBSIZDYPZEHPY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 (unknown origin) using magnesium acetate as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based hotspot kinase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 587.51, ALogP 7.54, HBA 6, HBD 3, PSA 93.1, QED 0.15
Compound (SMILES): CCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccccc2)n[nH]1
InChIKey: WVCJMZNNLMBJRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 389.43, ALogP 4.91, HBA 4, HBD 1, PSA 59.91, QED 0.48
Compound (SMILES): OCCCCNc1cc(-c2ccccc2)nc2ccccc12
InChIKey: KIDVGKQSENQBSJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 292.38, ALogP 4.09, HBA 3, HBD 2, PSA 45.15, QED 0.67
Compound (SMILES): CCCC(=O)C#Cc1ccc(F)c(F)c1
InChIKey: XNIUHFANKOJONW-UHFFFAOYSA-N
Target: HTH-type quorum-sensing regulator RhlR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P54292
Assay: Antagonist activity at Pseudomonas aeruginosa RhlR expressed in Escherichia coli DH5alpha incubated for 1.5 hrs by luminescence reporter gene assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 208.21, ALogP 2.69, HBA 1, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccc(Cl)c(Cl)c3)CC4)ccc21
InChIKey: QWEGWMZKDCZIDH-QFIPXVFZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 537.45, ALogP 5.87, HBA 5, HBD 1, PSA 88.32, QED 0.33
Compound (SMILES): CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)Cc2cc(Cl)ccc21
InChIKey: LTOBNYIXGDLZAY-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: ERG Channel Binding Assay: Fluorescence polarization assay based on the principle of fluorescence polarization where a red-shifted fluorescent tracer is displaced from the hERG channel by compounds that bind to the channel was used to establish the binding of the compounds to hERG channel. Briefly, the compounds in serial dilutions were incubated with a membrane fraction containing hERG channel protein and a high-affinity red fluorescent hERG channel ligand in black 384-well plate. The reaction was incubated for 4 h at room temperature followed by the measurement of the fluorescence polarization using Tecan Spark multimode plate reader at excitation wavelength of 535 nm and emission wavelength 590 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 486.45, ALogP 4.23, HBA 6, HBD 2, PSA 77.31, QED 0.58
Compound (SMILES): CC(C)c1ccc(-c2ccc(Oc3cc(C(=O)N[C@@H]4CCN(C5CCOCC5)C[C@@H]4F)ccc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIKey: OCUJZNSQSAMOBQ-MYHCNICMSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CLR/RAMP1 by cAMP assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 629.78, ALogP 5.75, HBA 7, HBD 1, PSA 96.89, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C(O)c2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: QBHLKOAXKDLPNW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.49, ALogP 2.51, HBA 4, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O)C1CCCC1
InChIKey: KNTVOGGZZGGXNN-JSWZDDDHSA-O
Target: Chromobox protein homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P83916
Assay: Binding affinity to CBX1 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 99000 nM (pChEMBL 4)
Descriptors: MW 1468.72
Compound (SMILES): CC[C@@]12C=C(COC(=S)NCc3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: UOMQRXKNLJCZSQ-IAPPQJPRSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 38250 nM (pChEMBL 4.420000076293945)
Descriptors: MW 457.64, ALogP 5.68, HBA 4, HBD 1, PSA 29.43, QED 0.5
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2ccccc21
InChIKey: HXYJPFDCOWRCOF-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.53, ALogP 2.97, HBA 7, HBD 0, PSA 78.89, QED 0.46
Compound (SMILES): CCN(CC)CCC/C=C1/OC(=O)c2cc(OC)c(OC)cc21
InChIKey: ZAGQHDZKCXJUOE-OQLLNIDSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.4, ALogP 3.34, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): CCN(CCC/C=C1/OC(=O)c2cc(OC)c(OC)cc21)Cc1ccc(N(C)C)cc1
InChIKey: OYSKGJFODBSKDY-LSFURLLWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 424.54, ALogP 4.58, HBA 6, HBD 0, PSA 51.24, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
InChIKey: NMVRNTDIYHLLGU-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by the addition of 30 μl of diluted β-glucuronidase enzyme. The enzyme was diluted in assay buffer (50 mM HEPES, pH 7.4) plus 0.0166% Triton X-100 for a final enzyme concentration of 50 pM and final detergent concentration of 0.01%. After a 15 minute incubation at room temperature (23° C.), 20 ul of substrate, 4-Methylumbelliferyl β-D-glucuronide hydrate (4MUG) diluted into assay buffer, was added to the reaction for a final concentration of 125 uM. β-glucuronidase hydrolyzes the non-fluorescent 4MUG resulting in a fluorescent product, 4-methylumbelliferyl. After a 30 minute incubation at room temperature, the reaction was stopped by the addition of 20 ul 1 M Na2CO3. The fluorescence (in relative fluorescence units, RFU) was measured using a 355 nm excitation filter and 460 nm emission filter using a Victor V (Perkin Elmer) plate reader. Minimum (min) controls were performed using reactions with no enzyme. Maximum (max) controls were performed using no compound. 1% DMSO was maintained in all reactions. Percent inhibition was calculated using RFU data by the following formula: [1−(assay readout-average of min)/(Average of Max-Average of Min)]×100
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 373.89, ALogP 2.25, HBA 6, HBD 2, PSA 84.66, QED 0.86
Compound (SMILES): CC(C)C[C@@H](NC1CCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: OMOBVXHXXRZRHF-YADHBBJMSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 3311 nM (pChEMBL 5.480000019073486)
Descriptors: MW 437.59, ALogP 2.98, HBA 5, HBD 3, PSA 100.35, QED 0.59
Compound (SMILES): O=Cc1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O
InChIKey: NVTGCQBQEMBYCC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 294.24, ALogP 1.88, HBA 5, HBD 0, PSA 69.03, QED 0.5
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C)cc1
InChIKey: MFHKIRWEZYBPJQ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7151.3 nM (pChEMBL 5.150000095367432)
Descriptors: MW 536.42, ALogP 7.6, HBA 6, HBD 1, PSA 90.38, QED 0.23
Compound (SMILES): O=C(C1CCC1)n1cnc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1
InChIKey: FVJKMFGFDGVUDM-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 434.7, ALogP 3.25, HBA 6, HBD 2, PSA 101.29, QED 0.77
Compound (SMILES): O=S(=O)(CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NCC(F)(F)F
InChIKey: CVNDPCARSHUGKC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 505.25, ALogP 2.11, HBA 8, HBD 4, PSA 141.74, QED 0.14
Compound (SMILES): O=C1NCC(=O)N2[C@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@@H]12
InChIKey: FAJVQZCHZSFLEU-QFBILLFUSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.82, ALogP 2.79, HBA 2, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(C)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIKey: FGNYMVSPGINEGG-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 544.01, ALogP 3.74, HBA 7, HBD 2, PSA 123.05, QED 0.37
Compound (SMILES): C[C@@H](Oc1cncc(-c2cnn(C3CCN(Cc4ccccc4F)CC3)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: GRIRMNKPYJEVFC-GOSISDBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 543.45, ALogP 7.51, HBA 5, HBD 0, PSA 43.18, QED 0.23
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-n1ccnn1
InChIKey: QIEWJNWMOMSSDD-HNNXBMFYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 507.52, ALogP 4.46, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1Nc1ccccc1
InChIKey: KXAIEVGHJOIRJF-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 3741.9 nM (pChEMBL 5.429999828338623)
Descriptors: MW 304.35, ALogP 4.87, HBA 3, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): COc1ccc(CC2(CCCCCCCC(F)CF)C(=O)NC(=O)NC2=O)cc1
InChIKey: FITYZYBFZVGBBP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 410.46, ALogP 3.63, HBA 4, HBD 2, PSA 84.5, QED 0.41
Compound (SMILES): CC1(C)O[C@H]2[C@H](O)CN(CCCCCCn3cc(CNc4ccc(S(N)(=O)=O)cc4)nn3)C[C@H]2O1
InChIKey: PNQLYJMCGFDUPZ-VSKRKVRLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 508.65, ALogP 1.29, HBA 10, HBD 3, PSA 144.83, QED 0.38
Compound (SMILES): O=S(=O)(Nc1cc(C2CCCC2)[nH]n1)c1cc(Br)cc(Cl)c1O
InChIKey: FGOJVAFRJXBUNV-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 420.72, ALogP 3.99, HBA 4, HBD 3, PSA 95.08, QED 0.7
Compound (SMILES): Cc1ccc(N2C(=O)CC(S)C2=O)cc1C
InChIKey: BWNRIEBLEJKTGE-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 235.31, ALogP 1.87, HBA 3, HBD 1, PSA 37.38, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1
InChIKey: HMAJGFYNRRZUJX-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 442.57, ALogP 5.1, HBA 7, HBD 2, PSA 97.12, QED 0.39
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(N)=O)[C@H](c2ccccc2)C1
InChIKey: BMSQWEZBWQWFAU-MSOLQXFVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 283.42, ALogP 4.34, HBA 1, HBD 1, PSA 43.09, QED 0.8
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4c(F)cccc4c3)nn2)CC1
InChIKey: ADPDKBUFJALLBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.47, ALogP 4.25, HBA 5, HBD 0, PSA 45.15, QED 0.52
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3C[C@H]4C[C@@H]3C[C@@H]4CC#N)c12
InChIKey: KGKZRAAHCZTDQA-USZNOCQGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 282.35, ALogP 2.6, HBA 3, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=Nc2ccn[nH]2)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: UPAMDEBUDRQYHM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.55, ALogP 4.59, HBA 4, HBD 3, PSA 99.24, QED 0.56
Compound (SMILES): CCOC(=O)CN1CCCC(C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIKey: WPHCFDWCZLDIEM-QNSVNVJESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 531.49, ALogP 4.76, HBA 8, HBD 0, PSA 76.38, QED 0.41
Compound (SMILES): COc1cc2c(cc1O)C(c1ccccc1Cl)CN(C)CC2
InChIKey: PTYGLGJZOJASIH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 317.82, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCc4cn(CCCCCCC(=O)NO)nn4)cn1c23
InChIKey: ZJSJZYZFLWCJCG-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 30 mins by SpectraMax M2 microplate reader analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 585.64, ALogP 2.25, HBA 12, HBD 2, PSA 144.05, QED 0.15
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CSC3c3ccccc3)s2)cc1
InChIKey: LPAIBQAPVIVAPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by picogreen dye-based spectrofluorometric method
Measurement: IC50 = 40640 nM (pChEMBL 4.389999866485596)
Descriptors: MW 506.66, ALogP 3.45, HBA 9, HBD 1, PSA 109.33, QED 0.38
Compound (SMILES): CCCCN1CC(C(=O)O)=C(NC(=O)CCc2ccc3c(Cl)c(O)ccc3c2)C1=O
InChIKey: FKUOGFZBLYAXKM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 430.89, ALogP 3.23, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): N#CN1CC(OCc2ccc(-c3ccc4c(c3)OCCO4)cc2)(c2ccccc2)C1
InChIKey: DFOHFZNZQQZKIH-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 398.46, ALogP 4.33, HBA 5, HBD 0, PSA 54.72, QED 0.6
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: VZRCTKJCGGBKBW-LLVKDONJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 649.52, ALogP 4.42, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc(F)cc2)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: PWAZQKZAAWGKFG-IPPBACCNSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 505.62, ALogP 4.64, HBA 7, HBD 2, PSA 82.75, QED 0.28
Compound (SMILES): COc1ccc(-c2[nH]c3ccc(C4CCN(C5CNC5)CC4)cc3c2C)cc1OC
InChIKey: GKHRYAQSYJDANG-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 405.54, ALogP 4.31, HBA 4, HBD 2, PSA 49.52, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CC(N)=O)CC1
InChIKey: HXKGOYYWEPACQN-CTYIDZIISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 517.41, ALogP 5.33, HBA 7, HBD 3, PSA 127.43, QED 0.36
Compound (SMILES): CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CCC3Cc1ccc(N(C)C)cc1
InChIKey: NLBHWYHEIZGGIJ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.59, ALogP 4.09, HBA 6, HBD 1, PSA 53.4, QED 0.53
Compound (SMILES): CC[C@@]12C=C(CNC(=S)Nc3ccc(Cl)cc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: ZUBAGCFQKUERTB-VPUSJEBWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 16390 nM (pChEMBL 4.789999961853027)
Descriptors: MW 477.08, ALogP 6.23, HBA 3, HBD 2, PSA 32.23, QED 0.44
Compound (SMILES): O=C(O)c1cnn(-c2nc3cnn(Cc4ccc(Cl)c(Cl)c4)c3c(=O)[nH]2)c1
InChIKey: ZYYRVPYPGMPICF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 405.2, ALogP 2.36, HBA 7, HBD 2, PSA 118.69, QED 0.54
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1
InChIKey: VAFQBFFGJKHTAH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.38, ALogP 2.4, HBA 6, HBD 3, PSA 130.8, QED 0.41
Compound (SMILES): NCCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21
InChIKey: FKJLDOBDOFCORP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full length recombinant His-tagged human Glycogen synthase kinase-3 beta expressed in Baculovirus expression system
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.45, ALogP 3.11, HBA 5, HBD 2, PSA 90.01, QED 0.51
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccc1C(=O)N1CCCC1
InChIKey: VIDRJDOHWONBKJ-IYBDPMFKSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 452.58, ALogP 4.22, HBA 7, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1Cl)c1cc2c(s1)CCCC2
InChIKey: KFAROEDAIDJVQW-DJKKODMXSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3 zeta (unknown origin) by SPR analysis
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 353.27, ALogP 4.7, HBA 3, HBD 1, PSA 41.46, QED 0.63
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: CRMRXGKJSTWDOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 473.74, ALogP 8.11, HBA 3, HBD 1, PSA 47.56, QED 0.19
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: KYNFWFZZNSOMKQ-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.27, ALogP 4.24, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): O=c1sn(CCc2ccccc2)c(=O)n1C1CCCCC1
InChIKey: LRKZAGMQOOEWMC-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.42, ALogP 2.82, HBA 5, HBD 0, PSA 44, QED 0.87
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc(CO[N+](=O)[O-])cc1
InChIKey: DTSRZCMUDCPMBA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.48, ALogP 3.08, HBA 5, HBD 1, PSA 84.71, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1
InChIKey: UXDBRWRDVOSHLO-OPHOUFSOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)CC(=O)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: JNXQAGVEBBLAMW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to BRD7 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 783.84, ALogP 1.71, HBA 14, HBD 3, PSA 199.73, QED 0.1
Compound (SMILES): CN1CCN(C/C=C/C(=O)N2CCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc32)CC1
InChIKey: HAZSHDZWYBFNQU-ZZXKWVIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 603.1, ALogP 5.27, HBA 8, HBD 1, PSA 83.06, QED 0.27
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1CC1CCCNC1
InChIKey: XXQHINVMIVHNET-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 508.09, ALogP 5.61, HBA 5, HBD 1, PSA 62.3, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccns1
InChIKey: GZGZFOHXNNRHIS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.41, ALogP 3.34, HBA 7, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: TXDAONSRHLRCLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.43, ALogP 0.93, HBA 4, HBD 1, PSA 100.78, QED 0.86
Compound (SMILES): O=C(O)/C=C1/OC(=O)N2CCC[C@@H]12
InChIKey: FTPAEYFNPBMTQF-WHEKYOLUSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 1700000 nM (pChEMBL 2.7699999809265137)
Descriptors: MW 183.16, ALogP 0.57, HBA 3, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)O)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1
InChIKey: GGURWVUGCLEANN-DCDXFJKZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 617.07, ALogP 4.87, HBA 10, HBD 4, PSA 173.25, QED 0.22
Compound (SMILES): CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cnn(C)c3)n2)CC1
InChIKey: SBRGWDJNHINHFM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 508.63, ALogP 4.47, HBA 11, HBD 1, PSA 110.95, QED 0.39
Compound (SMILES): O=C(NC1CN(C2CN(C(=O)c3ccc(-c4cccc(C(F)(F)F)c4)cc3)C2)C1)c1nccs1
InChIKey: GKGCWPWOUSRMCA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.52, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.6
Compound (SMILES): CCN(CCC/C=C1\OC(=O)c2cc(OC)c(OC)cc21)Cc1ccc(N(C)C)cc1
InChIKey: OYSKGJFODBSKDY-AFPJDJCSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 424.54, ALogP 4.58, HBA 6, HBD 0, PSA 51.24, QED 0.41
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)N1Cc1ccc(F)cc1
InChIKey: QNJROIINZRKOAI-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 349.36, ALogP 3.2, HBA 2, HBD 1, PSA 56.41, QED 0.72
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)ccc21
InChIKey: LOIDURPHCVSHLE-MHZLTWQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.67, ALogP 5.8, HBA 5, HBD 1, PSA 88.32, QED 0.34
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CC[C@@H](C(=O)N(C)C)C[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1
InChIKey: FEFAPOMKNIUBEG-UNEWFSDZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 548.07, ALogP 1.29, HBA 8, HBD 3, PSA 136.63, QED 0.48
Compound (SMILES): Cc1cc(C)cc(C(=O)NOCCCCC(=O)NO)c1
InChIKey: IOASXSSMHGWLRP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 280.32, ALogP 1.64, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): CC(C)c1csc(Nc2ncc(Sc3ccncc3)cc2Oc2ccccc2)n1
InChIKey: CPUQJZUHAKVNGU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.56, ALogP 6.74, HBA 7, HBD 1, PSA 59.93, QED 0.36
Compound (SMILES): Cc1ccc(CN2CCCN(C(=O)c3ccncc3)CC2)c(C)c1
InChIKey: PJAULXQZQOWEPI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 323.44, ALogP 3.05, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): Cl.O=C1COc2c(cc(O)cc2C(O)CNCCCCc2ccccc2)N1
InChIKey: VNFJVELNCCGKMW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 356.42, ALogP 2.37, HBA 5, HBD 4, PSA 90.82, QED 0.55
Compound (SMILES): C[C@H](CCCOc1ccccc1Cn1c(C(F)(F)F)cnc1-c1ccc(Cl)cc1)CC(=O)O
InChIKey: FIJLCEFJEJQDGD-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.91, ALogP 6.54, HBA 4, HBD 1, PSA 64.35, QED 0.33
Compound (SMILES): CC1(C)C=C(C2CCCCC2)c2ccc(Cl)cc2N(c2ccc(NCCNC3CCOCC3)cc2)C1=O
InChIKey: WBZNPERKZNJHGD-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at PTHR1 (unknown origin) expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP level incubated for 30 mins
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 522.13, ALogP 7.19, HBA 4, HBD 2, PSA 53.6, QED 0.38
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3cccc4ccccc34)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: KMXSEKYVDFGBAT-VEEOACQBSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 58430 nM (pChEMBL 4.230000019073486)
Descriptors: MW 493.68, ALogP 7.15, HBA 4, HBD 1, PSA 29.43, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-BURNTYAHSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05