lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3cc4c(-c5nc6c(N7CCCCC7)cncc6[nH]5)n[nH]c4cn3)c2)C1
InChIKey: SJBQBRSCJCHBQL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.57, ALogP 4.79, HBA 7, HBD 2, PSA 102.51, QED 0.35
Compound (SMILES): c1ccc2c(c1)CCO[C@@]21CCC[C@H](NCC2CCCCC2)C1
InChIKey: UFJMPPHWWOWUFO-PZJWPPBQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin)
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 313.49, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(C)C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: XCOKUKCAEQNPST-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 596.68, ALogP 5.17, HBA 7, HBD 2, PSA 128.17, QED 0.27
Compound (SMILES): CC(C)(C(=O)Nc1ccc(Cl)cc1)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: SBOWQYHFJSZUMF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.9, ALogP 5.5, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2ccccc2)CC1
InChIKey: JNEJBTWPTZHDRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 377.49, ALogP 3.39, HBA 4, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)c2)cc1
InChIKey: BSNLHQAHNBSHIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 561.69, ALogP 6.35, HBA 8, HBD 3, PSA 126.22, QED 0.16
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: XMXKZORVZCSUSS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 612.69, ALogP 5.4, HBA 7, HBD 4, PSA 158.41, QED 0.17
Compound (SMILES): COC1=CC=C(C2=NN(CCCCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)C2CC(C(F)(F)F)=NN12
InChIKey: WOQABYVBVBXNMZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B catalytic domain expressed in baculovirus infected sf9 cells using 3H-cAMP as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 600.64, ALogP 4.74, HBA 8, HBD 1, PSA 108.19, QED 0.39
Compound (SMILES): CN1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1
InChIKey: MCKQMISPRGQPCT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.5, ALogP 3.35, HBA 7, HBD 1, PSA 80.87, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@H]2CNCCO2)cc1
InChIKey: WFWOXOUEEDYSLF-GOSISDBHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 417.47, ALogP 2.56, HBA 9, HBD 3, PSA 117.01, QED 0.53
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(F)c(Br)c3)ccc(F)c2[nH]1
InChIKey: XOCQCOSNJGIZNF-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 367.15, ALogP 4.65, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): Cc1cc(NC2CCc3cc(Cl)ccc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: IWFHYSLDEVNARR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 377.83, ALogP 4.17, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): O=C(Nc1cc2cc(-c3cnco3)cnc2cn1)[C@H]1CC[C@H](CO)CC1
InChIKey: NQSJBLVQRZBYRB-JOCQHMNTSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7429 nM (pChEMBL 5.130000114440918)
Descriptors: MW 352.39, ALogP 3.02, HBA 6, HBD 2, PSA 101.14, QED 0.75
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccccc1Nc1ccccc1
InChIKey: QFRKUURFWZMRAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 389.89, ALogP 5.54, HBA 2, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cccc(Cl)c2)cc1
InChIKey: UQWVGWGUTHRBLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 324.79, ALogP 1.92, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: ILGOICKJVGZODR-FIBGUPNXSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1
InChIKey: UFAGCJATMFYIDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Inhibition on PI3K Kinase Activity: The activity of purified kinase was detected with Kinase-Glo® Plus kinase luminescent assay by measuring the amount of the remaining Kinase in the solution after the kinase reaction was completed. Kinase reaction was performed in a 384-well white plate (Greiner), 1 μL of tested compound or control DMSO was added into each well containing 5 μL reaction buffer [10 mM Tris-HCl pH 7.5, 50 mM NaCl, 3 mM MgCl2.1 mM DTT (dithiothreitol), 0.05% CHAPS (3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate, 3-(3-cholaminopropyl)-dimethylamino-1-propanesulfonic acid), and the reaction buffer was supplemented with 12 μM of substrate, D-myo-Phosphatidylinositol-4,5-bisphosphate (4,5-phosphatidyl inositol diphosphate) and 2 μM ATP (adenosine triphosphate). And then 4 μL reaction buffer containing 62.5 nM PI3Kα or non-PI3Kα control was added to initiate the kinase reaction. After reaction was performed for 1 hour at room temperature, 10 μL of Kinase Glo-Plus mixture was added and incubated for 1 hour to quench the reaction. The chemiluminescence value was detected with EnVision 2104 multifunctional microplate reader (Perkinelmer).
Measurement: IC50 = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 540.57, ALogP 1.31, HBA 10, HBD 1, PSA 122.19, QED 0.51
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)NCCc1ccccn1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: FUNYICLXDJVARY-ZCYQVOJMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 537.61, ALogP 4.13, HBA 6, HBD 2, PSA 100.36, QED 0.45
Compound (SMILES): Nc1nc2cc(C(F)(F)F)ccn2c1-c1ccc(O)cc1
InChIKey: PJSOHMVQJSKKKZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.25, ALogP 3.31, HBA 4, HBD 2, PSA 63.55, QED 0.72
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccc(Br)cc1
InChIKey: QMKNKUCTQSRDGU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 317.14, ALogP 3.93, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(O[C@H]4CCNC[C@@H]4F)n3)cc12
InChIKey: HTCIBTAIOFZTOM-BBRMVZONSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 327.36, ALogP 2.41, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): N#Cc1ccc(Nc2cc(Nc3ccc(C#N)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: YHOILFILDYVLOR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 388.43, ALogP 5.37, HBA 6, HBD 2, PSA 97.42, QED 0.48
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: IYCYGSLYRLCMMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5245.3 nM (pChEMBL 5.28000020980835)
Descriptors: MW 419.89, ALogP 3.2, HBA 6, HBD 2, PSA 117.41, QED 0.62
Compound (SMILES): Cc1ncn(C2CCN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3Cn3nnc(C)n3)CC2)n1
InChIKey: UWCFRZWASWYPAF-GQCTYLIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by automated Qpatch clamp assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.46, ALogP 2.83, HBA 8, HBD 0, PSA 94.62, QED 0.54
Compound (SMILES): Nc1nc2sc(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
InChIKey: SIDIEQMDPONVCD-ZDUSSCGKSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of human FRalpha expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 464.53, ALogP 1.85, HBA 8, HBD 5, PSA 175.47, QED 0.3
Compound (SMILES): Nc1nc(N2CCC3(CC2)c2ccccc2C[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: LIUGYEURYFTFFQ-MRXNPFEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 454, ALogP 3.26, HBA 8, HBD 3, PSA 119.97, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(CCc1ccccc1)cn2CCCCCCC(=O)NO
InChIKey: QQVATUGPLDQVGU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 459.59, ALogP 6.15, HBA 5, HBD 2, PSA 80.29, QED 0.16
Compound (SMILES): C[C@@H]1CN([C@H](C)COc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C[C@H](C)O1
InChIKey: QGKSZOBWZBCZFM-VSKRKVRLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 548.71, ALogP 5.08, HBA 8, HBD 0, PSA 64.38, QED 0.33
Compound (SMILES): CC(C)(O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JZUVTKBHDNIOHD-MIZPHKNDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured by ELISA
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 599.54, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): COCCC(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIKey: NRGKJUHDGAKVTP-FUHWJXTLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 599.59, ALogP 4.91, HBA 8, HBD 2, PSA 127.74, QED 0.29
Compound (SMILES): COc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccc([N+](=O)[O-])cc4)cc3)ccc2c1.[Br-]
InChIKey: JZSLPIPDHHQWTH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 442.5, ALogP 4.06, HBA 4, HBD 1, PSA 85.35, QED 0.25
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CC(N)=O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: VJFNAJWMIIUIKO-OXNBKUEFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 431.49, ALogP 0.12, HBA 7, HBD 4, PSA 134.35, QED 0.5
Compound (SMILES): c1cncc(-c2cnc3[nH]nc(-c4cc5cccnc5[nH]4)c3c2)c1
InChIKey: QWJGMFYJPDCQDL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.34, ALogP 3.56, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): Nc1cc(-c2ccco2)nn1-c1ccc(Cl)cc1
InChIKey: WCCFYIUYTAJWFD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.7, ALogP 3.37, HBA 4, HBD 1, PSA 56.98, QED 0.77
Compound (SMILES): C[C@@H]1OC2(CCN(CCc3ccccc3)CC2)CN(C)C1=O
InChIKey: QEHPEXFTPOUOLB-HNNXBMFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 302.42, ALogP 1.94, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCN(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)C(=O)CCCC[C@@H]4CCSS4)c2c1)CCCC3
InChIKey: QZDXETQFUAMIIN-MGBGTMOVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE pre-incubated for 10 mins before addition of butyrylthiocholine iodide substrate and further incubated for 15 mins by Ellman's method
Measurement: IC50 = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 760.08, ALogP 8.88, HBA 8, HBD 3, PSA 108.58, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1
InChIKey: SHIZGYSRNOWOJP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 584.72, ALogP 5.94, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)cn2)c2cc(C(=O)O)[nH]c2c1
InChIKey: CUPLNPIWWNSGHN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 328.3, ALogP 3.1, HBA 4, HBD 4, PSA 107.11, QED 0.59
Compound (SMILES): O=c1cc(OCCCCn2cc(Cn3nc4ccccc4n3)nn2)c2ccccc2o1
InChIKey: UMZXNZKLQPQCEU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 3.04, HBA 9, HBD 0, PSA 100.86, QED 0.28
Compound (SMILES): C1=CC[C@H](c2cccnc2)NC1
InChIKey: SOPPBXUYQGUQHE-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human brain alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as peak response
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 160.22, ALogP 1.67, HBA 2, HBD 1, PSA 24.92, QED 0.63
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)ccn1
InChIKey: LNZSBUCMKQZQGT-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 400.5, ALogP 3.19, HBA 6, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): CS(=O)(=O)SCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
InChIKey: SJAXWQDRHLFICZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by measuring fluorescence up to 40 min
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 443.37, ALogP 2.56, HBA 6, HBD 3, PSA 112.57, QED 0.22
Compound (SMILES): Cl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)c1ccccc1
InChIKey: CPLZGTDREMPQNS-NKGQWRHHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO-K1 cells assessed as inhibition of [3H]-norepinephrine reuptake measured after 45 mins by Microscintillation counting analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 362.83, ALogP 3.19, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): NC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nn12
InChIKey: KTJMSKZSISHSHW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 445.06 nM (pChEMBL 6.349999904632568)
Descriptors: MW 513.95, ALogP 5.09, HBA 5, HBD 1, PSA 66.87, QED 0.4
Compound (SMILES): CC[N+]1=C(/C=C/C2=C3Oc4cc(O)cc(OCCCCCCCC(=O)NO)c4C=C3CCC2)C(C)(C)c2ccccc21.[I-]
InChIKey: YFHUZJGEMYJTRN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate incubated for 24 hrs measured after 30 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 571.74, ALogP 7.48, HBA 5, HBD 3, PSA 91.03, QED 0.11
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(C)(C)C(=O)O)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: PERRQPPDHPRPTE-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 493.61, ALogP 6.32, HBA 3, HBD 2, PSA 86.29, QED 0.33
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)O
InChIKey: CBMCFKYSTHHHCC-MOGUPZAVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.65, ALogP 7.67, HBA 3, HBD 2, PSA 66.76, QED 0.28
Compound (SMILES): NC[C@H](NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1nc(CO)cs1
InChIKey: BMNRITNXOPKFLG-AWEZNQCLSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human liver microsome CYP2B6 using bupropion as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 412.85, ALogP 2.99, HBA 5, HBD 4, PSA 104.03, QED 0.47
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc(Br)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: JTUDYAHMLFFDKH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 491.36, ALogP 5.43, HBA 4, HBD 0, PSA 40.8, QED 0.36
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: AADJQCRYJYCVDO-KQQHTNMISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity Biochemical interaction ([125I]-endothelin-1 saturation binding assay) EUB0000348aPTSA EDNRA
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 532.72, ALogP 5.54, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(OCc4ccccc4)cc23)cc1
InChIKey: QJZZSSBITISGGT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus expression system using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 435.48, ALogP 5.83, HBA 5, HBD 3, PSA 83.48, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C(C)C)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIKey: BQUNCTGYPMNBCO-XENDSNIWSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at RXFP3 (unknown origin) stably expressed in CHO-K1 cells co-transfected with pCRE assessed as inhibition of forskolin-induced cAMP accumulation measured after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 4653.44
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)NC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PAFZKIGYPITPOI-OUPOGIBASA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Antagonist activity at EphA2-Fc in human PC3 cells assessed as reduction in ephrin-A1-Fc stimulated EphA2 phosphorylation preincubated for 20 mins followed by ephrin-A1 stimulation and measured after 20 mins by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 701.99, ALogP 9.17, HBA 4, HBD 4, PSA 120.52, QED 0.19
Compound (SMILES): O=C(O)Cn1c(=O)oc2cc(/C=C/c3ccccc3)ccc21
InChIKey: NLWQAYNNLFDDHL-VOTSOKGWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using sodium D-glucuronate and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 295.29, ALogP 2.85, HBA 4, HBD 1, PSA 72.44, QED 0.75
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1ccccn1
InChIKey: SPBIRWBQXBXNRK-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 374.38, ALogP 2.95, HBA 8, HBD 2, PSA 117.81, QED 0.56
Compound (SMILES): NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12
InChIKey: SOMPNQUWYSXRAY-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.65, ALogP 3.32, HBA 4, HBD 4, PSA 130.39, QED 0.2
Compound (SMILES): C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2cnc3ccccc3n2)n1
InChIKey: IFMATLGUCVIVBO-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
Assay: Inhibition of ASK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.41, ALogP 2.48, HBA 8, HBD 3, PSA 130.74, QED 0.48
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2cc1OCC(C)(C)O
InChIKey: BCAVINCFLAMRMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition Assay: A study on inhibition of protein kinases activity at in vitro biochemical levelMaterial and method: kinases such as c-Met, VEGFR-2, Axl and RET, obtained from Invitrogen; HTRF KinEASE; TK kit (Cisbio Company); 384-well plate (Greiner Company); ATP (Sigma Company), MgCl2 (Sigma Company); PHERAstar FS multifunctional plate reader (BMG Company); conventional centrifuge (StaiteXiangyi Company); incubator (Binder Company). Dilution and storage of compounds: depending on solubility, the test compounds are prepared as stock solutions of 0.5-10 mmol/L with dimethyl sulphoxide (DMSO), and aliquots of the stock are stored at −20° C.;Preparation of working solution of the compounds: Before test, aliquots of the compounds are removed from the refrigerator, and diluted with pure DMSO to 50× of the level needed; and then the compounds are diluted with deionized water to 4× of the level needed;Preparation of 1.33× enzymatic buffer: 5× enzymatic buffer (from HTRF kit) is diluted to 1.33× with deionized water, and appropriate components of the final level 1.33× are added: 1.33 mmol/L dithiothreitol (DTT) and 1.33 mmol/L MgCl2;Preparation of kinase working solution: Met is diluted to 2× final level required, 0.2 ng/μL, with 1.33× enzymatic buffer;Preparation of substrate working solution: the substrate labeled with biotin (from HTRF kit) and ATP (10 mM) are diluted with 1.33× enzymatic buffer to prepare a mixture at 4× of the final level required;Preparation of the testing working solution: Streptavidin-XL665, 16.67 μmol/L is diluted with HTRF test buffer to 4× of the final level required, and then mixed with antibody-Cryptate of the same volume (both from the HTRF kit).Enzymatic reaction step: 4 μl of kinase working solution is added to each well of the low volume 384-well plate. Meanwhile, 4 μL 1.33× enzymatic buffer is added as the negative control. 2 μL compound working solution is added into each well, and 2 μL 8% DMSO in water is added as zero compound level control (i.e., positive control). At 25° C. (or 30 C), incubate for 5-10 min; add 2 μL substrate working solution into each well to initiate the enzymatic reaction. Allow to react while shaking at 25° C. (or 30° C.) for 15-60 min.
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 610.62, ALogP 7.11, HBA 8, HBD 3, PSA 118.59, QED 0.16
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: ZBKTZKKFSWSOOE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 10 mins followed by addition of substrate fluor De Lys green measured after 30 mins by fluorescent plate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 523.38, ALogP 4.73, HBA 5, HBD 5, PSA 142, QED 0.22
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CC[C@@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1
InChIKey: GFHJYPQZBBHOCC-WOJBJXKFSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Mus musculus
UniProt: Q8BH82
Assay: Inhibition of full length mouse NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 421.55, ALogP 2.57, HBA 6, HBD 2, PSA 81.59, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
InChIKey: BRNMCVNQMQLRHM-LJQANCHMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 447.5, ALogP 3.13, HBA 8, HBD 4, PSA 125.47, QED 0.41
Compound (SMILES): Cc1nn(-c2cc(N[C@H]3CC[C@H](O)CC3)c3c(=O)[nH]c(CC(C)C)cc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: OPZDAKPINHFRBW-XYWHTSSQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.65, ALogP 5.09, HBA 6, HBD 3, PSA 100.01, QED 0.46
Compound (SMILES): CCN(CC)c1cc(/C=C2\OC(=O)c3cc(OC)c(OC)cc32)ccc1O
InChIKey: NGKSBGUEGQBVKO-ZDLGFXPLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 369.42, ALogP 3.92, HBA 6, HBD 1, PSA 68.23, QED 0.78
Compound (SMILES): Fc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1
InChIKey: OOYHIBJSTHZNKS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 525.54, ALogP 6.21, HBA 5, HBD 2, PSA 86.38, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QQQCSNKQRQOKLQ-PDFMZBKLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 4.4% HSA
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 6059.03
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(N)n3)oc12
InChIKey: QYJWXXOTBDBREU-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): COc1cc2c(c(OC)c1OC)CCN(CCCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)C2
InChIKey: COKJOGVCUJGTDA-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 microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 545.67, ALogP 5.25, HBA 9, HBD 0, PSA 84.92, QED 0.22
Compound (SMILES): O=c1c2ccccc2nc(SCc2ccc(Cl)cc2)n1CCc1ccccn1
InChIKey: FOLUUDDUIGTFQD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 2 mins by colorimetric analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 407.93, ALogP 4.98, HBA 5, HBD 0, PSA 47.78, QED 0.33
Compound (SMILES): Cc1c(NC(=O)CC(CCC(=O)O)c2ccccc2)cc(Cl)cc1O[C@H]1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIKey: XEONFTCEOGIOSO-JIFYIFHXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) in cell-free system
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 555.12, ALogP 6.57, HBA 4, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): COc1cc(/C=C(/C(N)=O)n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)ccc1O
InChIKey: XQJNRKJYIPJJPE-MTJSOVHGSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 502.53, ALogP 4.87, HBA 5, HBD 4, PSA 122.37, QED 0.26
Compound (SMILES): Fc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: ZXRSUUCBQJQXFN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 325.35, ALogP 2.6, HBA 6, HBD 0, PSA 58.29, QED 0.74
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: JFWUSGJMIIPDCH-ICSRJNTNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.96, ALogP 3.28, HBA 4, HBD 2, PSA 99.06, QED 0.63
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CCCC(CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIKey: YRBHDRXOHRYTHS-YSYXNDDBSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.54, ALogP 3.87, HBA 4, HBD 2, PSA 82.53, QED 0.71
Compound (SMILES): O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)cncc5[nH]4)c3c2)c1
InChIKey: ISOMEZJZLSHPQV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.55, ALogP 6, HBA 6, HBD 3, PSA 125.38, QED 0.25
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)NCc2ccc3c(c2)OCO3)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: IVYCDZRSZPXSIU-BKMJKUGQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 598.52, ALogP 6.13, HBA 4, HBD 2, PSA 71.03, QED 0.35
Compound (SMILES): O=C(CC1SCCNC1=O)Nc1ccc2c(c1)OCO2
InChIKey: MHOBEBLBYGELTK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in absence of AMP-PNP by SPR assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 294.33, ALogP 0.98, HBA 5, HBD 2, PSA 76.66, QED 0.87
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(C(N)=O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: RBNJDDGRVHZDFZ-UHFKCPIBSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at SST4 (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 548.06, ALogP 5.29, HBA 5, HBD 2, PSA 91.03, QED 0.44
Compound (SMILES): NC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
InChIKey: XDYFQGOCHIYAKX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant full-length LRRK2 (unknown origin) expressed in SH-SY5Y cells assessed as reduction in Ser935 phosphorylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.3, ALogP 2.77, HBA 5, HBD 4, PSA 108.72, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2cc(O)ccc2CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)C)C(=O)O
InChIKey: PCQIEOWKCYQHGY-NXUCNJKMSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter method
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 829.02, ALogP -0.88, HBA 10, HBD 12, PSA 335.27, QED 0.05
Compound (SMILES): CC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4cc(Cl)ccc43)nc(N)c21
InChIKey: YKDHUXONQKCLQS-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 436.88, ALogP 4.01, HBA 6, HBD 2, PSA 98.72, QED 0.51
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
InChIKey: UUKNXPMVCQJCPY-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY47
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 2974 nM (pChEMBL 5.53000020980835)
Descriptors: MW 379.42, ALogP 2.36, HBA 8, HBD 1, PSA 100.28, QED 0.74
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)ccnc5[nH]4)c3n2)c1
InChIKey: ZXTXBZGRRKQJRB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 592.68, ALogP 5.87, HBA 8, HBD 4, PSA 140.4, QED 0.15
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCC[C@H](c2ccnc3ncnn23)C1
InChIKey: QYJIOEJITUVZBJ-AWEZNQCLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.48, ALogP 3.08, HBA 6, HBD 0, PSA 63.39, QED 0.7
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1
InChIKey: DNNIIAKXPYANDN-JXFKEZNVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 511.58, ALogP 1.03, HBA 6, HBD 6, PSA 165.73, QED 0.21
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc3nn(C)cc3c2)nc1C#N
InChIKey: CSAXKBIVUGNWAI-NOZRDPDXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 9044 nM (pChEMBL 5.039999961853027)
Descriptors: MW 529.69, ALogP 4.65, HBA 7, HBD 2, PSA 119.7, QED 0.35
Compound (SMILES): CC(C)c1ccc(C(=O)N(Cc2ccc(C(=O)NO)cc2)Cc2nnnn2Cc2ccccc2)cc1
InChIKey: FAERAGXWSGZVTO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 484.56, ALogP 3.81, HBA 7, HBD 2, PSA 113.24, QED 0.28
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCNC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: FHXDIWZSFIJLNH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 572.61, ALogP 1.54, HBA 10, HBD 4, PSA 196.57, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(C(=O)Nc1cncnc1)C1CCCC1
InChIKey: LTWLBHGFCQQSTM-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.3, ALogP 3.56, HBA 4, HBD 3, PSA 96.01, QED 0.69
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccccc2OC(=O)N(C)C)ccc1O
InChIKey: FTDJFOKFNKIETA-YBFXNURJSA-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 and measured after 4 mins by Ellman's method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 357.37, ALogP 2.23, HBA 6, HBD 2, PSA 100.46, QED 0.63
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: LRWWYYRQZRJLHU-KMUKYJBTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated for 90 mins by liquid scintillation spectrophotometry
Measurement: Ki = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1225.53
Compound (SMILES): CCOCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@@H](c2ccnc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PSCPZDYDBPJXBM-ULZZTYQWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 540.59, ALogP 7.1, HBA 7, HBD 1, PSA 82.3, QED 0.24
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2CCC3)cc1
InChIKey: OVFHLFVDLPPVNL-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of Flag-tagged human SGLT2 expressed in HEK293 cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 398.5, ALogP 1.84, HBA 5, HBD 4, PSA 90.15, QED 0.62