lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2nc(SCc3ccncc3)sc2c1)c1ccccc1C(=O)N1CCOCC1
InChIKey: RLZHLTJDQDBAQI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at HA tagged GPR35a (unknown origin) expressed in human U2OS cells co-expressing GFP-fused beta arrestin-2 assessed as inhibition of zaprinast induced effect
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.61, ALogP 4.71, HBA 7, HBD 1, PSA 84.42, QED 0.39
Compound (SMILES): CCOP(=O)(OCC)C(CS)CCc1ccccc1
InChIKey: QYELYSWQAQKLKW-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 302.38, ALogP 4.18, HBA 4, HBD 1, PSA 35.53, QED 0.55
Compound (SMILES): CCS(=O)(=O)Nc1ccc(OC2CCN(C)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: NHCVIZRMAINXCM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human H1299 cells assessed as decrease in HPV LCR-E2-EP400-mediated transcriptional repression after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.56, ALogP 2.77, HBA 6, HBD 2, PSA 96.43, QED 0.61
Compound (SMILES): COC(=O)c1cccc2c1cnn2-c1cncc(C(C)(C)O)c1
InChIKey: PKLUUQCHFDVAHE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 311.34, ALogP 2.43, HBA 6, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): O=C(O)c1[nH]c2ccc(F)cc2c1NC(=O)C1CC1c1ccccc1
InChIKey: LBCNHUJFDVBZDB-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Displacement of [19F]-Methyl (S)-2-((2-((3-(Trifluoromethoxy)phenyl)carbamoyl)-pyrrolidine-1-carboxamido)methyl)benzoate from recombinant human complement factor D catalytic domain (G24 to A253 residues) expressed in Escherichia coli Rosetta by 19F NMR spectroscopic analysis
Measurement: Kd = 500000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 338.34, ALogP 3.75, HBA 2, HBD 3, PSA 82.19, QED 0.68
Compound (SMILES): CC(C)CN1CCC(NC(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: BBFSJRSHKBEMOU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 343.43, ALogP 1.51, HBA 4, HBD 3, PSA 104.11, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC1=CC(=O)c2ccccc2C1=O)B(O)O
InChIKey: IONFJRCAJALQSM-UNMCSNQZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: IC50 = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 434.3
Compound (SMILES): CCCCCCCCCCCCCc1c(O)c(OC)cc(O)c1OC
InChIKey: STGDPYFIKOIHRA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 352.52, ALogP 5.97, HBA 4, HBD 2, PSA 58.92, QED 0.32
Compound (SMILES): Cn1cc(C2=C(c3c(Cl)ccc4ccc(CN5CCC5)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: COCXXLGXRJTCQZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 455.95, ALogP 4.76, HBA 4, HBD 1, PSA 54.34, QED 0.45
Compound (SMILES): CC(C)c1cc(NC(=O)c2ccc(F)c(Cl)c2)no1
InChIKey: CHFQLBJFOFJEFR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 282.7, ALogP 3.84, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC2CCCC2)[C@@H](O)[C@H]1O
InChIKey: CXQUQMCSPKYDHP-YRGUDCOPSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of EHMT1 (unknown origin) preincubated for 5 mins followed by SAM and biotinylated H3K9 peptide addition measured after 120 mins by HTRF assay
Measurement: IC50 = 95100 nM (pChEMBL 4.019999980926514)
Descriptors: MW 362.43, ALogP 0.33, HBA 9, HBD 4, PSA 145.33, QED 0.59
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NO)N(C(C)=O)C2)cc1
InChIKey: YLKPSGUOQSEIGJ-CVEARBPZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.42, ALogP 0.36, HBA 6, HBD 2, PSA 113.01, QED 0.43
Compound (SMILES): CCCCOc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: MPENCCFGOOZNCI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 479.62, ALogP 4.49, HBA 5, HBD 2, PSA 97.39, QED 0.49
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3nnc(C(C)(C)C)o3)n2)nc1C1(c2ccccc2)CC1
InChIKey: SVVZLGTVPFWKPA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 416.49, ALogP 3.28, HBA 9, HBD 1, PSA 121.43, QED 0.54
Compound (SMILES): CCOC(=O)C1=NNc2cc(C)nn2C1(O)C(F)(F)F
InChIKey: YKLBNCFTPCZYIF-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 292.22, ALogP 0.74, HBA 7, HBD 2, PSA 88.74, QED 0.78
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1
InChIKey: OFDHKZMZEXORRX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.65, ALogP 4.72, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): CCNC(=O)N1C[C@H](C(=O)NO)[C@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: YVMPBMRPKVDOKJ-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 527.6, ALogP 1.94, HBA 7, HBD 4, PSA 149.96, QED 0.26
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIKey: PMXSQTYWBDXQET-YGRLFVJLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 μL of 1.11× enzyme and 1.11× substrate in 1× assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 μL of 10×ATP in 1× assay buffer was added to initiate the kinase reaction and the plates were shaken and then incubated at ambient temperature for 120 minutes. At the end of the incubation, 20 μL of 2× stop buffer (streptavidin-Dylight 650 (Thermo #84547B/100 mL), Eu-tagged pY20 antibody (Perkin Elmer #AD0067), EDTA, HEPES, and Triton) was added to quench the reaction. Plates were shaken and centrifuged and then incubated 60 minutes at ambient temperature and then read on a Perkin Elmer Envision (λex=337 nm, λem=665 and 615 nm, TRF delay time=20 μs). HTRF signal=10,000*665 nm reading/615 nm reading.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 345.79, ALogP 2.48, HBA 6, HBD 2, PSA 105.96, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](SCc1ccc(C(C)(C)C)cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: ZMJAPADBKIMCCH-COACWVQXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1235.9 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1245.51
Compound (SMILES): CCCN1CCN[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C1=O
InChIKey: IYAVUQYYEIEHTI-ZKBMDCSPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys (Dabcyl)-Arg as substrate by fluorescence assay
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 649.81, ALogP 2.49, HBA 7, HBD 4, PSA 148.15, QED 0.22
Compound (SMILES): CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C(C)=C/C(C)(C)C
InChIKey: KPRFHISDQHTCOC-MTXMZVTLSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.64, ALogP 0.96, HBA 8, HBD 5, PSA 154.42, QED 0.23
Compound (SMILES): COc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1
InChIKey: NMSFCJKPKSFPHS-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: FSAPXEJFAWOTKO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using tyr 04 as substrate measured within 60 mins by Z-LYTE assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 456.45, ALogP 4.53, HBA 7, HBD 2, PSA 94.6, QED 0.46
Compound (SMILES): N#Cc1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1Cl
InChIKey: KZMLSFIKJMMRRD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 336.83, ALogP 3.67, HBA 4, HBD 2, PSA 74.73, QED 0.7
Compound (SMILES): CC(C)Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)nn12
InChIKey: YTHXJOGTZIQQJR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.89, ALogP 4.8, HBA 5, HBD 1, PSA 72.42, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)n1CC
InChIKey: CLWNVFWDZORQDH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of Fluormone VDR Red binding to human VDR LBD expressed in insect cells assessed as binding ability by fluorescence polarization assay
Measurement: IC50 = 73.21 nM (pChEMBL 7.130000114440918)
Descriptors: MW 507.76, ALogP 5.9, HBA 4, HBD 2, PSA 57.5, QED 0.33
Compound (SMILES): COc1cc(-c2cccc(C(F)(F)F)c2)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: QNLZXVNVBXFIOQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 550.52, ALogP 6.26, HBA 7, HBD 1, PSA 118.11, QED 0.27
Compound (SMILES): Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)c(=O)[nH]c1=S
InChIKey: HPMKFPCUUKZZNS-DEOSSOPVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 585.64, ALogP 4.49, HBA 7, HBD 4, PSA 154.63, QED 0.19
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCNC(=O)C3)c2n1
InChIKey: LKXSICYXJDCMQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 453.07, ALogP 2.5, HBA 4, HBD 2, PSA 90.01, QED 0.69
Compound (SMILES): Cc1c2c(nn1C)CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: QNTXUAPBIOTHHE-BJMVGYQFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 546.98, ALogP 2.83, HBA 9, HBD 2, PSA 148.13, QED 0.35
Compound (SMILES): Cn1cccc1C(=O)N[C@@H](CCn1ccnn1)C(=O)NCc1ccccc1
InChIKey: OCRQOIFWOQMOSR-INIZCTEOSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of full length human GST-tagged PAD4 expressed in baculovirus infected Sf9 insect cells preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 366.43, ALogP 1.12, HBA 6, HBD 2, PSA 93.84, QED 0.62
Compound (SMILES): O=C(c1coc(-c2cccc(O)c2)n1)n1cccn1
InChIKey: GJOUYJUNGJZWPG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.23, ALogP 1.93, HBA 6, HBD 1, PSA 81.15, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)c1nc2ccccc2s1
InChIKey: QQMXOLLMNWUELB-QBCKSJLUSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 796.91, ALogP 2.07, HBA 12, HBD 11, PSA 286.1, QED 0.02
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccn1
InChIKey: URBDEESKRCZDQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 577.5, ALogP 5.34, HBA 4, HBD 1, PSA 113.37, QED 0.25
Compound (SMILES): CCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: BUFPKICHFJPEEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 394.52, ALogP 4.37, HBA 4, HBD 0, PSA 49.85, QED 0.42
Compound (SMILES): COC(=O)c1scc(-c2ccc(NC(=O)c3ccc(OC)nc3)cc2)c1OC
InChIKey: CMMBZBDABSBDBV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP substrate
Measurement: IC50 = 22250 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.44, ALogP 3.87, HBA 7, HBD 1, PSA 86.75, QED 0.63
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(N3CCCC3C)cc2)nc2ccc(Cl)cc2c1O
InChIKey: ULGZDMBMOUGUKI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 423.94, ALogP 4.86, HBA 4, HBD 2, PSA 65.46, QED 0.61
Compound (SMILES): C#CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: QJIZLEFWPKILNV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 376.46, ALogP 3.21, HBA 4, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): C=CC(=O)NCc1cccc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: UZKBSKDQSWFMCL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 459.55, ALogP 5.55, HBA 5, HBD 3, PSA 82.7, QED 0.24
Compound (SMILES): Cl.Cn1c(N2CCNC(c3ccc(C#N)cc3)C2)nc(-c2ccncn2)cc1=O
InChIKey: QYHLYPRJVFZMHQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 373.42, ALogP 1.26, HBA 8, HBD 1, PSA 99.73, QED 0.74
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4ccc(C(=O)O)cc43)c3ccccc3)cc2)CC1
InChIKey: NOMBUNHXDWBICV-DQSJHHFOSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of full length recombinant human N-terminal GST-tagged NUAK1 expressed in baculovirus infected Sf9 insect cells using CHK peptide as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 525.61, ALogP 3.53, HBA 6, HBD 3, PSA 105.22, QED 0.41
Compound (SMILES): CCNS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: IDDIQHDUGCPLIH-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 323.42, ALogP 1.11, HBA 5, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): Cc1nncn1C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: OTBYFRPYPGESEE-UHFFFAOYSA-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 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 515.65, ALogP 3.81, HBA 10, HBD 1, PSA 100.88, QED 0.38
Compound (SMILES): COc1ccccc1N1CCC2(CN(CCCSc3nnc(-c4ccccc4)n3C)C2)C1
InChIKey: WTHYXVSYKDCUKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 60152 nM (pChEMBL 4.21999979019165)
Descriptors: MW 449.62, ALogP 4.19, HBA 7, HBD 0, PSA 46.42, QED 0.38
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CC4CC(C2)C(O)C(C4)C3)cc1F
InChIKey: LJAMVDAQMFBQJF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.01, ALogP 4.34, HBA 6, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(Cc2cccc3ccccc23)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: DCRUKQGJHAKQAZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.58, ALogP 6.9, HBA 4, HBD 0, PSA 70.4, QED 0.25
Compound (SMILES): CCCCOP(=O)(OCCCC)OCc1ccccc1
InChIKey: CYWAMKAHXBXNOW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.33, ALogP 4.94, HBA 4, HBD 0, PSA 44.76, QED 0.43
Compound (SMILES): N#Cc1ccc(-c2cccc3ncnn23)c(C(F)(F)F)c1
InChIKey: XPYSDAUIQJGXHK-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.23, ALogP 3.29, HBA 4, HBD 0, PSA 53.98, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: KAHZAJKBSOYTTD-DMQBUCSQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1477.81
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNC1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: BLOHFKPUNFANKF-SXOMAYOGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 447.67, ALogP 3.6, HBA 5, HBD 3, PSA 52.22, QED 0.51
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(C)cccc21
InChIKey: YAMFESZCVYPDTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 2.58, HBA 5, HBD 1, PSA 73.1, QED 0.81
Compound (SMILES): COc1cccc(F)c1N1CCC(Oc2ccc(N3N=C(C(F)(F)F)[C@@H](C)[C@@H]3CC(=O)O)cc2)CC1
InChIKey: CBIPLAHSXILPHJ-YWZLYKJASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 509.5, ALogP 5.1, HBA 6, HBD 1, PSA 74.6, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cc(F)ccc1F)c1ccc(C(=O)O)cc1
InChIKey: VEOFQJJMHQFJCU-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.81, ALogP 4.99, HBA 4, HBD 2, PSA 88.52, QED 0.57
Compound (SMILES): Nc1nccn2c(C34CC(C(=O)O)(C3)C4)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: JXAWBJQIPMEGIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 508.46, ALogP 4.15, HBA 7, HBD 3, PSA 135.5, QED 0.37
Compound (SMILES): C#CCSc1nc(Cl)c(C#N)c(-c2ccc(C(C)C)cc2)n1
InChIKey: PLASTMGAPGYVIX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 26480 nM (pChEMBL 4.579999923706055)
Descriptors: MW 327.84, ALogP 4.52, HBA 4, HBD 0, PSA 49.57, QED 0.36
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(N3CCOCC3)nc12
InChIKey: YNEAXIVBNXCUQS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.87, ALogP 3.04, HBA 7, HBD 1, PSA 80.48, QED 0.73
Compound (SMILES): CNC(=O)N1C[C@@H](C)Oc2cc(C)ccc21
InChIKey: FWSAWLIRIYMUOD-SECBINFHSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 220.27, ALogP 1.92, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1ncc(O)c2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: HSCRCEFYDVLJFT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.95, ALogP 5.86, HBA 7, HBD 2, PSA 114.55, QED 0.28
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cnc3ccccc3c2)cc1
InChIKey: GMVQPXMPOSUJQW-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.58, ALogP 4.19, HBA 5, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): CC(C)CN1CC(C(=O)Nc2ccc(CN(C)C3CCOCC3)cc2)=Cc2ccc(NS(C)(=O)=O)cc2C1=O
InChIKey: CVXKZZXEKNEZQM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Positive allosteric modulation of human CCR5 expressed in HEK293T cells co-expressing CAMYEL assessed as increase in CCL4-induced inhibition of forskolin-stimulated cAMP accumulation after 10 mins by BRET assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 554.71, ALogP 3.8, HBA 6, HBD 2, PSA 108.05, QED 0.49
Compound (SMILES): C[C@@H]1CN(C)CCN1c1nc(-c2ccncc2)cc(=O)n1C
InChIKey: XXCQKCMCFPWOND-GFCCVEGCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.38, ALogP 0.98, HBA 6, HBD 0, PSA 54.26, QED 0.83
Compound (SMILES): C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Br)ccc3n2)CCN1
InChIKey: GQNHBRLFENQKOJ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 2085 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.35, ALogP 3.17, HBA 6, HBD 3, PSA 98.83, QED 0.56
Compound (SMILES): CCCCn1cc(C(=O)c2ccccc2OC)c2ccccc21
InChIKey: VXEFELOAOCLJFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in mouse AtT-20 cells co expressing GIRK by FLIPR assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 307.39, ALogP 4.68, HBA 3, HBD 0, PSA 31.23, QED 0.62
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(-c4ccc(CO)o4)cc23)c1
InChIKey: LENSWVKHQHNNSD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant EGFR (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 15.69 nM (pChEMBL 7.800000190734863)
Descriptors: MW 341.37, ALogP 4.11, HBA 5, HBD 2, PSA 71.18, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: CZRQUFVVEFLKJS-DRODSASKSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1100.42
Compound (SMILES): COc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(C(=O)NCCOCCOCCOCCO)cc4F)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: LXMPXTRZHVACLM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 743.85, ALogP 6.01, HBA 10, HBD 2, PSA 113.3, QED 0.09
Compound (SMILES): C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(Cn4ccnc4CO)cc3)ccc21)C(=O)NO
InChIKey: QPRHOIQWFDHSPV-LAMXGVLKSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.53, ALogP 1.66, HBA 7, HBD 5, PSA 119.64, QED 0.21
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#N
InChIKey: JLKBXDGMZFCRPY-SWBPCFCJSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 311.43, ALogP 3.81, HBA 3, HBD 1, PSA 53.25, QED 0.8
Compound (SMILES): CC1CN(C(=S)SSC(=S)N2CCOC(C)C2)CCO1
InChIKey: LXMQQMMCIABOFO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 352.57, ALogP 2.38, HBA 6, HBD 0, PSA 24.94, QED 0.48
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Cl)c2)cc1
InChIKey: DNNWKNJHBAJUOL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B 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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.07, ALogP 6.88, HBA 4, HBD 0, PSA 30.93, QED 0.32
Compound (SMILES): C=CC(C)(C)c1cc(O)c2oc3c(O)c4occc4cc3c(=O)c2c1O
InChIKey: XLKLLCICISEKDT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B pre-incubated for 10 mins before pnitrophenyl phosphate substrate addition and measured every 30 secs for 10 mins
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 352.34, ALogP 4.27, HBA 6, HBD 3, PSA 104.04, QED 0.28
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(OCc2cc(F)cc(F)c2)cc1
InChIKey: ILPHHBNVUQDYOW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 587.99, ALogP 8.09, HBA 4, HBD 2, PSA 80.14, QED 0.19
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C/c2ccccc2/C=N/c2cccc(S(N)(=O)=O)c2)c1
InChIKey: DMCHSWGFRVWAFI-RNIAWFEPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 7255 nM (pChEMBL 5.139999866485596)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): Cc1cc2c(cc(C(=O)Nc3ccccc3)n2C)s1
InChIKey: KLTLKQPLDGISMV-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.36, ALogP 3.8, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: MDDBSSGOTHSUNV-XPMDYLBGSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 50240 nM (pChEMBL 4.300000190734863)
Descriptors: MW 610.52, ALogP -2.77, HBA 16, HBD 10, PSA 269.43, QED 0.13
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(C(=O)N(C)C)cc2)[C@@H](N(C)C)C1
InChIKey: ZKYVRYKZNOSMCE-IRLDBZIGSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.51, ALogP 3.37, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCCCC3)cn2)n1
InChIKey: NASHAYHCDKSVRA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.6, ALogP 5.39, HBA 8, HBD 2, PSA 78.86, QED 0.54
Compound (SMILES): Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12
InChIKey: TYTGOXSAAQWLPJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]UNSW-MK259 from human muscarinic acetylcholine receptor M2 expressed in CHOK9 cells after 3 hrs by liquid scintillation counting assay
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 437.95, ALogP 1.89, HBA 7, HBD 2, PSA 100.79, QED 0.74
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCCc4ccccc4)c3)S/C2=N\c2ccc(F)cc2)cc1
InChIKey: HBFAFJKHLUXHEB-OSPJATLRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed non-competitive inhibition of full length recombinant human PTP1B assessed as enzyme-substrate-inhibitor complex using pNPP as substrate by double reciprocal plot method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 552.63, ALogP 6.95, HBA 5, HBD 1, PSA 79.2, QED 0.23
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCOCC4)c23)CC1
InChIKey: JPINYIWLTLYJCV-SHTZXODSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 343.48, ALogP 3.14, HBA 5, HBD 2, PSA 66.07, QED 0.89
Compound (SMILES): CC(=O)NNc1ccc2c(S(=O)(=O)N3CCc4c(Cl)cccc43)ccc(O)c2n1
InChIKey: YZIGNIYSZCBPCC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A light chain (425 amino acids) using SNAP-25 as substrate preincubated for 20 followed by substrate addition measured for 25 mins by FRET analysis
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 432.89, ALogP 2.81, HBA 6, HBD 3, PSA 111.63, QED 0.55
Compound (SMILES): N#C/C(=N\Nc1cc(F)cc(Cl)c1)C(=O)c1noc2ccccc12
InChIKey: ITTGCKBCNJUXPJ-FYJGNVAPSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 342.72, ALogP 3.79, HBA 6, HBD 1, PSA 91.28, QED 0.44
Compound (SMILES): Cc1cccc(CCS(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: JJPNMXNPBPCTHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 350.83, ALogP 2.71, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): O=C(O[C@@H](CO)C(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: MEDCQBUTCWNKGW-LQKXBSAESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using fluorogenic-7HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.34, ALogP 2.72, HBA 5, HBD 1, PSA 67.59, QED 0.8
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)N3CCNC(=O)C3)nc12
InChIKey: CIRVJJHCDNAWNT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 287.28, ALogP -0.77, HBA 4, HBD 3, PSA 121.18, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC2CCCCC2)CN1.O=C(O)C(F)(F)F
InChIKey: IMJXMNMVKGTMTI-ITHQHCIYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of Fc-fused BACE1 (1 to 460 residues) (unknown origin) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 426.5, ALogP 2.28, HBA 5, HBD 3, PSA 79.82, QED 0.59
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(N3CCC3)nc12
InChIKey: GIBBLRAUSPTSMN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 362.84, ALogP 3.41, HBA 6, HBD 1, PSA 71.25, QED 0.77
Compound (SMILES): COc1ccc(CN2CCc3c(nc4c(N5CCOCC5)nc(-c5cnc(N)nc5)cn34)C2)cc1
InChIKey: XSCRSPVRNPIYMF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.55, ALogP 2.17, HBA 10, HBD 1, PSA 106.93, QED 0.47
Compound (SMILES): Cc1cc(Cl)c2c(c1N)C(=O)c1ccccc1C2=O
InChIKey: XHWWVXZEALFXQA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyresorufin O-deethylation as substrate after 5 mins in presence of NADP+ by spectrofluorimetric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 271.7, ALogP 3.01, HBA 3, HBD 1, PSA 60.16, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc2C1)B(O)O
InChIKey: XAITXWKIZVTOCT-VXKWHMMOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human HL60 cells using Z-LRRaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 437.35
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)nc12
InChIKey: KSCJIJGRHCKCIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 462.96, ALogP 3.99, HBA 8, HBD 1, PSA 85.81, QED 0.59
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2c(C)nc3ccccc3c2=O)cc1
InChIKey: ZXBMQWSCGROWJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 471.54, ALogP 2.13, HBA 7, HBD 3, PSA 139.26, QED 0.43
Compound (SMILES): Cc1ccccc1C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)CSCCC3=O
InChIKey: GHQUAHNVYXZXJQ-WDMUSLQMSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 2156.65
Compound (SMILES): COc1ccc(C[C@H]2C[C@H]2CO)cc1OC
InChIKey: KNGUIYRTJMUWSR-QWRGUYRKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 222.28, ALogP 1.87, HBA 3, HBD 1, PSA 38.69, QED 0.83