lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)cc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1
InChIKey: BXDFQQDPFAUOGS-JOCHJYFZSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 483.57, ALogP 3.22, HBA 6, HBD 3, PSA 117.2, QED 0.18
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: SHNOGRNWVUNUKY-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human serum
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 390.47, ALogP 2.97, HBA 5, HBD 2, PSA 94.88, QED 0.68
Compound (SMILES): O=C(NCc1ncccc1F)c1ncn(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: NLDGHAFVLSDUJW-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.44, ALogP 1.45, HBA 7, HBD 3, PSA 113.41, QED 0.36
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CNC4)c4ncnc(N)c34)ccc2c1
InChIKey: JGBKZDBBHGWUNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.45, ALogP 2.85, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc(CN(C)C)o3)CCCC(C)(C)[C@@H]1CC2
InChIKey: QPYIPWZIVGZAGL-BXKMTCNYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) assessed as using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition in presence of 0.01 % Triton X-100 by continuous spectrophotometric assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 413.56, ALogP 4.72, HBA 6, HBD 2, PSA 82.62, QED 0.71
Compound (SMILES): N#CN1CCC(NC(=O)Nc2ccc(Cl)cc2Cl)C1
InChIKey: PKXOQIGWZSOFLZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.16, ALogP 2.67, HBA 3, HBD 2, PSA 68.16, QED 0.82
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OCCOC)nc2N1C1CCCC1
InChIKey: MKMWADKTKCUOBJ-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 536.68, ALogP 4.42, HBA 8, HBD 2, PSA 108.92, QED 0.43
Compound (SMILES): COc1cccc(F)c1-c1ccccc1/C=N/OCCN1CCC(C(=O)O)C1.Cl
InChIKey: AYXYVAACGRBCMO-PUZWSPMBSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 10 mins by liquid scintillation counting method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 386.42, ALogP 3.26, HBA 5, HBD 1, PSA 71.36, QED 0.43
Compound (SMILES): Cc1ccccc1[Te]Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ANUQCVBWDXVQAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 388.95
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)NN(Cc1ccccc1)c1ccccc1
InChIKey: HKAMZPHBOUTAED-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 478.04, ALogP 4.77, HBA 4, HBD 2, PSA 50.85, QED 0.34
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCN
InChIKey: JTICSMPQQVDYOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in BAF3 cells by fluorimetry analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.55, ALogP 0.77, HBA 8, HBD 3, PSA 104.43, QED 0.2
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3)cc(C(F)(F)F)c2)CC1
InChIKey: DUJMHEBMAPADNS-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of recombinant human His-tagged TrkC cytoplasmic domain (510 to 825 residues) expressed in baculovirus using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 518.54, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): Nc1ncnc(NCC2CCN(C(=O)C3=CCC3)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: SKYYKCUFKTXHJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent BTK Enzyme Assay IC50. These IC50 values are reported in ranges wherein: A<100 nM, B<1 uM, and C>1 uM.2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM Hepes, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27 C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM Hepes, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland). Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent PBMC BTK Enzyme Assay IC50.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 455.56, ALogP 4.89, HBA 6, HBD 2, PSA 93.37, QED 0.53
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)C1
InChIKey: UMELHOMADMVMKP-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 394.4, ALogP 0.63, HBA 8, HBD 3, PSA 152.56, QED 0.59
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCN2CCC[C@@H]2C1
InChIKey: LNDLCVWOBHWRLU-CYBMUJFWSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.39, ALogP 0.13, HBA 7, HBD 1, PSA 91.53, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3ccccc3)ncn2)c1
InChIKey: KHRUMVHQUZEIOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 345.41, ALogP 3.96, HBA 5, HBD 3, PSA 78.94, QED 0.57
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccccc1F
InChIKey: UUDZPRVADGBYBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 4.19, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: FJGNCKIPBKWGFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 457.62, ALogP 5.58, HBA 4, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): CN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: IFGKWHBLHZOUBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 152.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 507.56, ALogP 0.62, HBA 10, HBD 5, PSA 215.39, QED 0.3
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: GGVWIGDCUUVFSZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 648.68, ALogP 6.01, HBA 8, HBD 1, PSA 93.23, QED 0.16
Compound (SMILES): Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(CN)COC2)c1
InChIKey: UXZAPNVTOAXLTD-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant full length PKC delta (unknown origin) using ERMRPRKR- QGSVRRRV peptide as substrate measured after 15 mins in presence of ATP by spectrophotometric analysis
Measurement: Ki = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 362.36, ALogP 3.18, HBA 4, HBD 2, PSA 76.82, QED 0.75
Compound (SMILES): Cc1cnc([C@]2(CNC(=O)c3cc4cc(Cl)ccc4o3)NC(=O)NC2=O)n1C
InChIKey: SPAODDWHKVLWKW-SFHVURJKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS5 using 43-mer-VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG as substrate in presence of Lewis rat plasma measured after 3 hrs by AlphaScreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.81, ALogP 1.59, HBA 6, HBD 3, PSA 118.26, QED 0.57
Compound (SMILES): CC(C)Oc1cc(-c2cncc(-c3cnn(C4COC4)c3)c2)ccc1C(N)=O
InChIKey: FXMBSEOFWALADX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.43, ALogP 3.07, HBA 6, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(CC(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: WNLZXWKRUIEXHK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 454.49, ALogP 3.44, HBA 8, HBD 2, PSA 99, QED 0.44
Compound (SMILES): Cc1c(C(=O)N2CCN3CCC[C@@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KDXJRPTYKJFHPJ-CYBMUJFWSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 367.41, ALogP 0.44, HBA 7, HBD 1, PSA 91.53, QED 0.71
Compound (SMILES): Cc1nn(-c2ccc3c(c2)CNC3)c(C)c1-c1ccc(F)cc1
InChIKey: VBZUNQYMPCKRHD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.37, ALogP 3.9, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): CN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ccc(C#N)cn4)ccc3OCC[C@@H]2S1(=O)=O
InChIKey: WHPBHJQRLDCBOO-FXAWDEMLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE1 HTRF FRET Assay: A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide). This substrate contains an N-terminal QSY7 moiety that serves as a quencher of the C-terminal Europium fluorophore (620 nm Em). In the absence of enzyme activity, 620 nm fluorescence is low in the assay and increased linearly over 3 hours in the presence of uninhibited BACE1 enzyme. Inhibition of BACE1 cleavage of the QSY7-APPswe-Eu substrate by inhibitors is manifested as a suppression of 620 nm fluorescence.Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 catalytic domain (3 nM in 10 μl) for 30 minutes at 30° C. in reaction buffer containing 20 mM Na-Acetate pH 5.0, 10% glycerol, 0.1% Brij-35 and 7.5% DSMO. Reactions are initiated by addition of 10 μl of 600 nM QSY7-APPswe-Eu substrate (200 nM final) to give a final reaction volume of 30 μl in a 384 well Nunc HTRF plate. The reactions are incubated at 30° C. for 1.5 hours. The 620 nm fluorescence is then read on a Rubystar HTRF plate reader (BMG Labtechnologies) using a 50 millisecond delay followed by a 400 millisecond acquisition time window. Inhibitor IC50 values are derived from non-linear regression analysis of concentration response curves. Ki values are then calculated from IC50 values using the Cheng-Prusoff equation using a previously determined μm value of 8 μM for the QSY7-APPswe-Eu substrate at BACE1.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 440.49, ALogP 1.16, HBA 8, HBD 2, PSA 150.77, QED 0.71
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3ccnc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: PIFOKORQUYZORW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase C316N mutant infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 513.31
Compound (SMILES): CC(C)N(C(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1)C(C)C
InChIKey: ANNKWISOEPVJLP-JKIUYZKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 385.6, ALogP 4.82, HBA 2, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): Cc1ccc(C2CCN(CC(=O)Nc3cccc(C)c3)CC2)nc1
InChIKey: MGIQZTZYUIHPIO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 323.44, ALogP 3.52, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCc3ccncc3)CC2)n1
InChIKey: IMNGYBILQSKDMH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 615.67, ALogP 2.08, HBA 12, HBD 0, PSA 131.7, QED 0.27
Compound (SMILES): O[C@H]1CCC[C@@H]1Nc1nc(C#Cc2ccc(Cl)s2)nc2[nH]cnc12
InChIKey: LQEBSTGWBDEIFR-QWRGUYRKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 359.84, ALogP 2.79, HBA 6, HBD 3, PSA 86.72, QED 0.61
Compound (SMILES): Nc1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: KFOZYNGWCVJKDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 452.48, ALogP -0.21, HBA 9, HBD 5, PSA 218.18, QED 0.35
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1
InChIKey: VDEZYUOBIXKTHI-NVQXNPDNSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of GCN5 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 557.5, ALogP 3.27, HBA 6, HBD 1, PSA 96.77, QED 0.39
Compound (SMILES): CCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1cc(C)c(=O)[nH]n1
InChIKey: KEFDCICXACECDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Effect on ZAP70 phosphorylation in human Jurkat cells pre-incubated for 30 mins followed by anti-CD3/CD28 stimulation measured after 10 mins
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 555.68, ALogP 5.05, HBA 6, HBD 3, PSA 125.01, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3ccccc3c2)cc1)NO
InChIKey: MKDINMGNVYRRIB-LFIBNONCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 518.57, ALogP 4.82, HBA 4, HBD 5, PSA 123.32, QED 0.11
Compound (SMILES): OCCn1nc(C2CCOCC2)nc1[C@@H]1CCCCN1Cc1ccccc1
InChIKey: YZBNVGLIRLAAIK-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Binding affinity to SUMO-fused/His-tagged PDK2 (unknown origin) expressed in Escherichia coli by isothermal calorimetric titration analysis
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 370.5, ALogP 2.89, HBA 6, HBD 1, PSA 63.41, QED 0.85
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4c4nc5ccccc5nc4c3c2)[nH]1)C(C)C
InChIKey: OIZHPHLGWNRNBM-YKKXUYLKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a JFH1 (L31) infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 865.01, ALogP 7.96, HBA 10, HBD 4, PSA 200.42, QED 0.08
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2F)c1F)[C@@H](CC)N(O)C=O
InChIKey: YQDBEFXMHHVBCZ-TZIWHRDSSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.56, ALogP 4.27, HBA 5, HBD 3, PSA 107.97, QED 0.12
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12
InChIKey: GWBSSUZALYDTAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS2 (873 to 1166 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 60 mins in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 294.35, ALogP 3.13, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCNCc2nc3c(F)cccc3[nH]2)n1
InChIKey: ZUEFDVYMBMABCZ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 428.47, ALogP 2.95, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): COc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)OC1.O=C(O)C(=O)O
InChIKey: KRDMUTPPUQEEPQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.52, ALogP 4.23, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(F)cc2F)n1
InChIKey: DKOQAGUAYVUJAX-OAHLLOKOSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.47, ALogP 2.87, HBA 5, HBD 3, PSA 111.63, QED 0.15
Compound (SMILES): O=c1oc2ccc(Cl)cc2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4cc(Cl)ccc4oc3=O)[C@H]2O)[C@@H]1O
InChIKey: BTNQLEWIFJCYPT-PBGHOUHASA-N
Target: Galectin-7 (SINGLE PROTEIN), Mus musculus
UniProt: O54974
Assay: Competitive binding affinity to recombinant mouse galectin-7 after 5 mins in presence of fluorescent probe beta-D-galactopyranosyl(1-4)-2- acetamido-2-deoxy-beta-D-glucopyranosyl(1-3)-beta-D-galactopyranosyl(1-4)-(N1-fluorescein-5-yl-carbonylaminomethylcarbonyl)-beta-D-glucopyranosylamine by fluorescence polarization assay
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 743.57, ALogP 1.29, HBA 15, HBD 6, PSA 218.72, QED 0.13
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]c(O)nc21
InChIKey: DYCTYFRLUMAQAW-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 675.4, ALogP -2.22, HBA 20, HBD 7, PSA 323.86, QED 0.11
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: WKYDWGAPOSGMLN-KRWDZBQOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 513.56, ALogP 3.31, HBA 10, HBD 5, PSA 162.74, QED 0.11
Compound (SMILES): COc1c(CN)cc(CN)cc1OCCCN1CCCC1
InChIKey: RKANOIFOWDBVSH-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Inhibition of recombinant human C-terminal His6-tagged SPIN1 (49 to 262 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 293.41, ALogP 1.48, HBA 5, HBD 2, PSA 73.74, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Cl)cc1)CC2
InChIKey: WJDAJJOELKALOE-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 633.57, ALogP 7.74, HBA 5, HBD 0, PSA 60.47, QED 0.22
Compound (SMILES): O=C(N1CCN(C(c2ccc3ccccc3c2)c2ccc3ccccc3c2)CC1)n1cccn1
InChIKey: SWIQFPNACTYACJ-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-rhodamine probe binding to ABHD6 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.55, ALogP 5.56, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1cn(CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)C2OC2C(=O)O)nn1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: ASDYDEDXCKSKAM-ZMMXUMBDSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [177Lu] DOTA-beta-ala-[N-alpha-Me8, Dmt11, Tle12] NT6-13 from neurotensin receptor in human HT-29 cells incubated for 45 mins by gamma counter analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 2296.62
Compound (SMILES): COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1OC
InChIKey: IPRGWYNVQSWAJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as reduction in ADP formation using phosphatidyl inositol as substrate after 30 to 60 mins by TR-FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 468.56, ALogP 4.37, HBA 6, HBD 0, PSA 67.79, QED 0.43
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(CC(=O)NCc3ccc(F)cc3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: MMAFBZVPAFVVFX-RUCARUNLSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced STAT5 phosphorylation pre-incubated for 30 mins before IL2 stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 444.51, ALogP 4.56, HBA 5, HBD 2, PSA 99.39, QED 0.46
Compound (SMILES): S=C1Sc2ccc(Br)cc2C2=NCCCN12
InChIKey: OIPZIHODGKWSSX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.25, ALogP 3.29, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): C[S+]([O-])c1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)c(F)c2O)cn1
InChIKey: UQYLLBNWOPIJPT-NSIKDUERSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 522.38, ALogP 4.12, HBA 8, HBD 1, PSA 108.26, QED 0.3
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: RNAWZJCKLNMMPX-MRXNPFEDSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of full-length C-terminal his-tagged mouse acidic mammalian chitinase expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.89, ALogP 2.72, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1
InChIKey: XGQBFZMPKNWAPX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.54, ALogP 4.1, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OC(C)(C)C)c1
InChIKey: FWQHRZXEQNUCSY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: Agonist activity at rat KCNQ2 expressed in CHOK1 cells by whole cell patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.5, ALogP 5.38, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): NCC[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: KQHPDWUZVRUQRE-ZDUSSCGKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to recombinant human progesterone receptor LBD by fluormone PL red-fluorescence polarization assay
Measurement: Ki > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.37, ALogP 1.91, HBA 5, HBD 2, PSA 93.89, QED 0.86
Compound (SMILES): CCCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1CN
InChIKey: WKYWHPWEQYJUAT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 321.42, ALogP 4.04, HBA 4, HBD 2, PSA 74.16, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: UHMFFPSUQXYCRT-OJJQZRKESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene assessed as inhibition of NDP-MSH-induced cAMP accumulation up to 10 uM after 6 hrs by beta-galactosidase reporter gene assay
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 769.69, ALogP -0.22, HBA 7, HBD 9, PSA 264.48, QED 0.04
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccc(Cl)cc2)O1
InChIKey: WEJDTERQTZOYSY-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5A transfected in HEK293 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 374.83, ALogP 4.66, HBA 3, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): O=C(NC1CC(F)(F)C1)c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: NWYHEWQGANWLFU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.41, ALogP 3.84, HBA 6, HBD 3, PSA 95.59, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIKey: LHGCUVPUBNGERS-FVSPLASQSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 956.07, ALogP -2.72, HBA 13, HBD 14, PSA 406.34, QED 0.02
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2ccoc12
InChIKey: WPYYESQLWPTJFU-CLBAZBJRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-norBNI from human delta opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 17.56 nM (pChEMBL 7.75)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2CCC(C3(C#N)CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: AWOWIBAVPXAGOB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 391.44, ALogP 1.67, HBA 7, HBD 1, PSA 112.08, QED 0.73
Compound (SMILES): c1ccc(COc2ccc(CCOCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2)cc1
InChIKey: UHCNDWKIQWKBPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.68, ALogP 7.53, HBA 4, HBD 1, PSA 43.38, QED 0.2
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: MJXDPDCFUZMYTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: ThermoFluor Assay: ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (Pantoliano, M. W., Petrella, E. C., Kwasnoski, J. D., Lobanov, V. S., Myslik, J., Graf, E., Carver, T., Asel, E., Springer, B. A., Lane, P., and Salemme, F. R. (2001) High-density miniaturized thermal shift assays as a general strategy for drug discovery. J Biomol Screen 6, 429-40, and Matulis, D., Kranz, J. K., Salemme, F. R., and Todd, M. J. (2005) Thermodynamic stability of carbonic anhydrase: measurements of binding affinity and stoichiometry using ThermoFluor. Biochemistry 44, 5258-66). This approach is applicable to a wide variety of systems, and rigorous in theoretical interpretation through quantitation of equilibrium binding constants (KD).In a ThermoFluor experiment where protein stability is monitored as the temperature is steadily increased, an equilibrium binding ligand causes the midpoint of an unfolding transition (Tm) to occur at a higher temperature. The shift in the melting point described as a ΔTm is proportional to the concentration and affinity of the ligand. The compound potency may be compared as a rank order of either ΔTm values at a single compound concentration or in terms of KD values, estimated from concentration response curves.
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 575.04, ALogP 5.1, HBA 8, HBD 1, PSA 89.19, QED 0.34
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: UIKPRYUVBQFRSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 589.78, ALogP 7.34, HBA 6, HBD 2, PSA 81.07, QED 0.15
Compound (SMILES): COc1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F
InChIKey: VUWBGLPFZDLOOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 465.5, ALogP 2.69, HBA 7, HBD 3, PSA 92.51, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: WOBYBQWVZAJYHZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 411.41, ALogP 2.89, HBA 6, HBD 1, PSA 83.88, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc(OC)cc2)cc1
InChIKey: DQOIGRSLAFVEKT-VAWYXSNFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase9 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 451.55, ALogP 4.32, HBA 7, HBD 1, PSA 72.92, QED 0.54
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Br)nc(N)nc21
InChIKey: BJEPBULKEVIYBP-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 388.23, ALogP 3.14, HBA 8, HBD 2, PSA 121.67, QED 0.51
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccc(Cl)cc3)c2=O)c1
InChIKey: JQMCPEBDJPMQGI-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR1 stably transfected in Flp-In-CHO cells assessed as ERK1/2 phosphorylation incubated for 1 hr by Alphascreen fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.89, ALogP 4, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): Cc1c(-c2nnc(SCC(=O)c3cccc(Br)c3)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FYHLJSVMHYCZLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 534.42, ALogP 2.75, HBA 9, HBD 2, PSA 149.51, QED 0.27
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: XQFXSKPPFDBZAP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.56, ALogP 3.24, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): COc1cccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)on2)c1
InChIKey: ZIVSOTIVNKAORH-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay: USP30 biochemical fluorescence intensity IC50 assay Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.33, ALogP 1.64, HBA 6, HBD 1, PSA 91.39, QED 0.86
Compound (SMILES): O=C(c1ccccc1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: WWGCWYOBGRLVFI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 361.45, ALogP 3.5, HBA 3, HBD 0, PSA 52.98, QED 0.84
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(OC)ccc1C(=O)O)c(=O)n2C
InChIKey: TVQCBJBKIGWGEF-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.53, ALogP 0.6, HBA 10, HBD 2, PSA 137.61, QED 0.49
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cnoc1-2
InChIKey: JDHQJYQOJVPVHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP accumulation after 60 mins by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.55, ALogP 5.98, HBA 5, HBD 1, PSA 64.72, QED 0.5
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC2=O
InChIKey: DFBDAHMZXJYZJG-AALCJKKVSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 4271.96