lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: QREOIYJDLPWKLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.33, ALogP 1.74, HBA 5, HBD 4, PSA 125.68, QED 0.41
Compound (SMILES): Fc1cc(-c2ccn3c(CC4CC4)nnc3c2Cl)ccc1NC1CC1
InChIKey: VKSZVIKJHUIIQE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 356.83, ALogP 4.72, HBA 4, HBD 1, PSA 42.22, QED 0.72
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)C)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: OVDVIYHYPDXCQW-LIODOGJDSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1642.08
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOC2)c1O
InChIKey: WHTWWZZWNMSJMC-MTATWXBHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 418.87, ALogP 3.14, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): O=C(O)CCCCC(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: CYGORRLPIKACGI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 517.6, ALogP 2.85, HBA 7, HBD 4, PSA 147.48, QED 0.37
Compound (SMILES): Clc1ccc2nc(Nc3ccc4[nH]ncc4c3)nc(NCCc3c[nH]c4ccccc34)c2c1
InChIKey: ASRZBBITPATROI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 453.94, ALogP 6.04, HBA 5, HBD 4, PSA 94.31, QED 0.25
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: DWGSRYAJPXSOJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 482.63, ALogP 3.99, HBA 5, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)CCc2ccc(NC(=O)C3CCCCC3)cc2)cc1OC(C)=O
InChIKey: UBEFMVZWJIUSNF-LFIBNONCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 = 29670 nM (pChEMBL 4.53000020980835)
Descriptors: MW 477.56, ALogP 5.27, HBA 6, HBD 1, PSA 98.77, QED 0.3
Compound (SMILES): Nc1ccc(CN2C(=O)C(Nc3ccc(N4CCOCC4)cc3)=C(c3ccccc3)C2=O)cn1
InChIKey: JDHWLVUZCIEPGC-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 455.52, ALogP 2.89, HBA 7, HBD 2, PSA 100.79, QED 0.55
Compound (SMILES): CC(c1ccc2nc(-c3cnn(C)c3)ccc2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: BURAXRCWILWDCS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 436.48, ALogP 3.18, HBA 10, HBD 0, PSA 105.02, QED 0.42
Compound (SMILES): C[n+]1c(/C=C/c2ccccc2Cl)sc2ccccc21
InChIKey: LGXUCPIPLWTLIG-ZHACJKMWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)CGP12177 from human beta1-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 286.81, ALogP 4.55, HBA 1, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): Cc1nc2c(N3CCOCC3)ncnc2n1Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: TVXPGCOODPMNCE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 419.92, ALogP 4.34, HBA 6, HBD 0, PSA 56.07, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: AUJGFSHEMLJHFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 529.61, ALogP 3.14, HBA 5, HBD 3, PSA 107.77, QED 0.42
Compound (SMILES): Cn1c(C(=O)Nc2cccc(C(N)=O)c2)cc2sccc21
InChIKey: DZJVUXLPOAMPHN-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 97300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 299.36, ALogP 2.59, HBA 4, HBD 2, PSA 77.12, QED 0.78
Compound (SMILES): O=C(CSc1nc2c3c([nH]c2c(=O)n1-c1ccccc1)CCCC3)NC1CCCCC1
InChIKey: BWOWRUHUSHFTRR-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.58, ALogP 4.13, HBA 5, HBD 2, PSA 79.78, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C)cc2)cc(-c2ccc(C)cc2)n1
InChIKey: IOUOABVQMJHUNL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cell membranes after 180 mins
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 316.4, ALogP 4.99, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): Cc1cc(=O)n(-c2cccc(Br)c2)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)cc1
InChIKey: DRXUGBRWMOFPNF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 10.46 nM (pChEMBL 7.980000019073486)
Descriptors: MW 530.38, ALogP 5.23, HBA 7, HBD 1, PSA 91.04, QED 0.34
Compound (SMILES): O=C1COC(c2ccc(/C=N/c3cccc(Cl)c3)cc2)=NN1
InChIKey: XZMPECZLLFRGJF-GIJQJNRQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 313.74, ALogP 2.9, HBA 4, HBD 1, PSA 63.05, QED 0.89
Compound (SMILES): O/N=c1\cc(-c2cn3cccc3cn2)oc2ccccc12
InChIKey: JPDVJKPFSWNDRC-QGOAFFKASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 277.28, ALogP 3.04, HBA 5, HBD 1, PSA 63.03, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C
InChIKey: NYCFYFJQJVVPRT-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.66, ALogP 5.53, HBA 9, HBD 5, PSA 155.6, QED 0.14
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: UUPVEIPMBAVNBK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.41, ALogP 2.74, HBA 9, HBD 2, PSA 113.35, QED 0.5
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3cccn3C)cc2)nc2ccccc21
InChIKey: JRQONKHEPPNIBY-LFVJCYFKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 3.44, HBA 5, HBD 1, PSA 64.21, QED 0.33
Compound (SMILES): CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C2CCN2C(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
InChIKey: DIBSXNVNMXRIJU-RVSJRZBLSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate addition measured by fluorescence-based assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1673.97
Compound (SMILES): [2H]C([2H])([2H])C1([2H])N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)OC1([2H])[2H]
InChIKey: ZCTOUSIBFSPSOQ-MGJRLMBMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 444.42, ALogP 3.4, HBA 7, HBD 1, PSA 109.54, QED 0.65
Compound (SMILES): CNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC(F)(F)C(F)F)n1
InChIKey: DTNNKOVJEHZGHO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in rat FRT cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 376.27, ALogP 2.84, HBA 8, HBD 2, PSA 115.1, QED 0.41
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2OC(F)(F)F)C1
InChIKey: OBVPEWXALAKGHS-CZUORRHYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 419.4, ALogP 4.23, HBA 5, HBD 0, PSA 75.45, QED 0.74
Compound (SMILES): CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: QLIUUZSCTHFWCK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 483.53, ALogP 3.53, HBA 7, HBD 3, PSA 121.37, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2Cl)CC[C@]314
InChIKey: WMOJFOIPIKGHFB-BOWFPTEESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 611.12, ALogP 4.03, HBA 7, HBD 1, PSA 109.52, QED 0.42
Compound (SMILES): Cn1c(C(=O)Nc2ccc(OCc3ccncc3)cc2)cc2sccc21
InChIKey: HWNKNRGWYNTGKJ-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.44, ALogP 4.47, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3cnco3)ncn1-2
InChIKey: HIRCSKJASDNSMO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 368.37, ALogP 4, HBA 5, HBD 0, PSA 56.21, QED 0.5
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2nc(-c3ccccc3)no2)C1
InChIKey: MQSOFDLFKHBDFY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 395.26, ALogP 3.77, HBA 5, HBD 0, PSA 68.46, QED 0.74
Compound (SMILES): COC(=O)[C@]12CC[C@@H]([C@H](C)NC(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: DHFQQSLQLNFUBK-MNISUIATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 45570 nM (pChEMBL 4.340000152587891)
Descriptors: MW 557.82, ALogP 6.7, HBA 5, HBD 1, PSA 81.7, QED 0.39
Compound (SMILES): CC[C@@H](C(C)C)[C@H]1O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WYBKKEVAPGOHJU-ZLZOMJGSSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activation of GAL4 fused human LXR alpha expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.7, ALogP 7.01, HBA 2, HBD 1, PSA 32.76, QED 0.38
Compound (SMILES): CN(C)C(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIKey: FGGGLHRPLWDNAB-SFHVURJKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 447.56, ALogP 4.15, HBA 7, HBD 3, PSA 90.38, QED 0.38
Compound (SMILES): C[C@@H]1CCN(C(=O)N2CC[C@@H](S(=O)(=O)c3cccc(O)c3)C2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: DRPLWVJDEMQMEM-BSIFCXSSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 498.61, ALogP 2.48, HBA 7, HBD 2, PSA 122.73, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3cccnc3[nH]2)cc1
InChIKey: OORNVHIHPJVBPA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 385.43, ALogP 3.33, HBA 4, HBD 4, PSA 112.9, QED 0.39
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3ccc(Cl)cc3)cc2c1
InChIKey: DUVYZLKIWPLPKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 329.74, ALogP 3.71, HBA 4, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): CNCCCCOc1ccc(NC(=S)NCCCn2cncc2C)cc1OC
InChIKey: NHJJXACYBWOHJW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 405.57, ALogP 2.96, HBA 6, HBD 3, PSA 72.37, QED 0.37
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: UOHKZMQXEJGUES-HJWRWDBZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 396.42, ALogP 1.77, HBA 4, HBD 2, PSA 95.74, QED 0.75
Compound (SMILES): COc1cc(CC#N)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: CKOFEFWHTQQMLF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486, ALogP 5.18, HBA 8, HBD 2, PSA 117, QED 0.45
Compound (SMILES): Cc1nc(N=C(N)N)nc2ccc(Cl)cc12
InChIKey: ROVKPIHVVRWXAJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 235.68, ALogP 1.5, HBA 3, HBD 2, PSA 90.18, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)NC
InChIKey: GNAYRYKYYTYEBI-UCQVDSIGSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1294.56
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(Cc1ccc(CNC3CCOCC3)cc1)[C@H]1CCCc3cccnc31)C2
InChIKey: REMRQQHCGVYVPH-JSOSNVBQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 496.7, ALogP 4.94, HBA 5, HBD 2, PSA 49.42, QED 0.46
Compound (SMILES): O=C(O)c1cccc(Cc2c(-c3ccccc3)nn3cc(Cl)ccc23)c1
InChIKey: UWMVRDDUAYAKJI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 362.82, ALogP 4.94, HBA 3, HBD 1, PSA 54.6, QED 0.56
Compound (SMILES): CC(=O)N[C@H]1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)C1
InChIKey: BWCLBTGVKLJLJZ-NZJKTDFXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.59, ALogP 3.38, HBA 4, HBD 1, PSA 38.82, QED 0.75
Compound (SMILES): Nc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: QPIYTIVQAQQCFP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 244.69, ALogP 2.63, HBA 4, HBD 1, PSA 56.21, QED 0.67
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]CC([3H])C(=O)NCc1cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)c1
InChIKey: VQYRIMDBHKNCQV-WBWPUUECSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human muscarinic acetylcholine receptor M4 expressed in CHOK9 cells after 2 hrs by liquid scintillation counting assay
Measurement: Kd = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1358.66
Compound (SMILES): COc1ccc2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c2c1
InChIKey: MZRXMXNHTZLJKF-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 300.41, ALogP 2.92, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): O=C(c1cnn2cccc(Br)c12)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: YFWMPKVVSLNTES-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 558.26, ALogP 5.74, HBA 4, HBD 0, PSA 57.92, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(CC1CCN(Cc3cc(C)cc(/C=N/O)c3O)CC1)CC2
InChIKey: SVJSIJFMMFYJHR-MZJWZYIUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-induced inhibition of human AChE assessed as dissociation constant using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition measured at 5 to 180 mins by Ellman's method
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 453.58, ALogP 3.8, HBA 7, HBD 2, PSA 77.76, QED 0.38
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccc(S(N)(=O)=O)cc3)c12
InChIKey: MPTGZYHKBIOUAJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.33, ALogP 0.73, HBA 6, HBD 3, PSA 151.54, QED 0.63
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: NJCHEVDWMWFDNQ-CEXWTWQISA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 423.49, ALogP 2.31, HBA 4, HBD 3, PSA 126.72, QED 0.5
Compound (SMILES): CCCc1ccc(OCC(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIKey: NFTHWXYOVNUYOL-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 327.38, ALogP 3.44, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(-c3n[nH]c(=O)o3)cc21
InChIKey: XSNVBMXTHDEJRZ-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 461.43, ALogP 1.76, HBA 8, HBD 2, PSA 143.56, QED 0.46
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(-c3ccccc3Cl)nn12
InChIKey: DFRYVJNIRDUHCM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.25, ALogP 4.56, HBA 5, HBD 1, PSA 72.42, QED 0.54
Compound (SMILES): CCCCCCCON1C(=O)[C@@H](NC(=O)OCCCCC2CCCCC2)[C@@H]1C
InChIKey: PTKMFDWUVXNUKK-ICSRJNTNSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 396.57, ALogP 4.96, HBA 4, HBD 1, PSA 67.87, QED 0.35
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(cc2NC(=O)COCc2ccc(Cl)cc2)NC(=O)[C@@H](CCC(=O)N2CCCCC2)NC3=O)c1
InChIKey: PTNGUAZZSDOLCP-HHHXNRCGSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 648.16, ALogP 5.2, HBA 7, HBD 3, PSA 129.31, QED 0.26
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: OGMSQGCPVLGNIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human C-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system using after 1 hr AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.4, ALogP 0.79, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Cn1c(-c2c(Cl)cccc2Cl)nc2ccnc(NC(=O)C3CC3)c21
InChIKey: KWHKELQTXFZQSZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 361.23, ALogP 4.29, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): O=c1[nH]c(-c2cccc(Br)c2)nc2sc3c(c12)CCC3
InChIKey: VWLJPQQOMZRRRT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.24, ALogP 3.9, HBA 3, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): CC(C)c1ccc2cc(C(=O)O)[nH]c2c1Cl
InChIKey: FQOGPNKAGWBNAW-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.69, ALogP 3.64, HBA 1, HBD 2, PSA 53.09, QED 0.84
Compound (SMILES): Cl.FC(F)(F)c1ccc(/C=C/CNCC2=COC3C=CC=CC23)cc1
InChIKey: WXAVRANZFCTZEI-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 333.35, ALogP 4.33, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): Cc1cncc(Cc2cc(-c3ccccc3)n[nH]2)c1
InChIKey: GZODPLWRHKZWFV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 249.32, ALogP 3.37, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: BYMLDJJNFGPNNT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 323.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.49, QED 0.61
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(N4CCCCC4=O)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIKey: HRMWFTYFCOFYPO-AVWDPNAHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 644.06, ALogP 4.45, HBA 8, HBD 2, PSA 150.62, QED 0.28
Compound (SMILES): Cc1ccc(-c2c(CN)n(CC(C)C)c(=O)c3ccc(OCC(N)=O)cc23)cc1
InChIKey: CCXPCKHNJUHZCP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 393.49, ALogP 2.96, HBA 5, HBD 2, PSA 100.34, QED 0.64
Compound (SMILES): Cc1cncc(-c2cnc3cnn(-c4cccc(N5CCCNCC5)n4)c3c2)n1
InChIKey: PWDDNCBQYVPPFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 386.46, ALogP 2.38, HBA 8, HBD 1, PSA 84.65, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MUECGXPLXJJUFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 468.74, ALogP 6.43, HBA 4, HBD 3, PSA 78.94, QED 0.32
Compound (SMILES): O=C1CN(C(=O)NC(CO)c2ccc(OC(F)(F)F)cc2)c2ncccc2N1
InChIKey: YBZUBBRZTVUARG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 396.33, ALogP 2.18, HBA 5, HBD 3, PSA 103.79, QED 0.74
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(=O)cc(CCC(=O)O)oc3c2CCC)ccc(C(C)=O)c1O
InChIKey: BBCHUVZBELDRPC-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 510.58, ALogP 5.47, HBA 7, HBD 2, PSA 123.27, QED 0.22
Compound (SMILES): C=CC(=O)NCCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: VJSUVZXKMROKMD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 473.58, ALogP 5.81, HBA 5, HBD 3, PSA 82.7, QED 0.15
Compound (SMILES): N#Cc1cncc(Oc2cc(C(=O)Nc3ccc(F)cn3)c3ncnn3c2)c1
InChIKey: YBGLHLCNFQCUEF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 375.32, ALogP 2.57, HBA 8, HBD 1, PSA 118.09, QED 0.58
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCCN3CCN(Cc4ccc(Br)cc4)CC3)ccc12
InChIKey: UEOQGXDNVOABCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.38, ALogP 3.93, HBA 6, HBD 0, PSA 69.71, QED 0.5
Compound (SMILES): CN(C/C=C/c1ccco1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: KAAYZZGOXUATSS-VEELZWTKSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 269.34, ALogP 3.36, HBA 3, HBD 0, PSA 25.61, QED 0.83
Compound (SMILES): CCC(CC)C(=O)Cc1c(-c2ccc(Cl)cc2)nn2c(-c3ccccc3)cc(C)nc12
InChIKey: UYNUYGYJRJFWEV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 431.97, ALogP 6.57, HBA 4, HBD 0, PSA 47.26, QED 0.33
Compound (SMILES): CCOCc1nnc2c(Cl)c(-c3ccc(Oc4ccc(C)nc4C)c(F)c3)ccn12
InChIKey: VJDFNJSIGRMOSP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.88, ALogP 5.53, HBA 6, HBD 0, PSA 61.54, QED 0.41
Compound (SMILES): Cc1ccc(-c2c(CCc3nc(C(N)=O)cs3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: UWSGOBKDOWWLQR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 422.6, ALogP 4.36, HBA 5, HBD 2, PSA 94.89, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1Cc1ccc(S(N)(=O)=O)cc1
InChIKey: YKNWNPFGQDXMTD-NVVUKXAMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 538.71, ALogP 4.47, HBA 6, HBD 2, PSA 109.93, QED 0.54
Compound (SMILES): CC(C)Oc1cc2c(O[C@@H]3CCCNC3)nccc2cc1C(N)=O
InChIKey: IGHCPQNSSZGPEV-CYBMUJFWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 329.4, ALogP 2.25, HBA 5, HBD 2, PSA 86.47, QED 0.88
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)C1
InChIKey: BWCLBTGVKLJLJZ-QQSVUBKYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.59, ALogP 3.38, HBA 4, HBD 1, PSA 38.82, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1
InChIKey: WMXGAPSVYBRNKH-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 404.51, ALogP 3.73, HBA 5, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): c1ccc(-c2ncc(NCc3ccco3)n3cnnc23)cc1
InChIKey: DVSNFHZKTWDAFV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.31, ALogP 3, HBA 6, HBD 1, PSA 68.25, QED 0.63
Compound (SMILES): Cc1cc(Nc2cc(N3CCCCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: MGJKOJVDJSINTQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 449.58, ALogP 4.74, HBA 7, HBD 3, PSA 98.83, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ncccc4o3)NC(=O)N(C(C)C)C1=O)C2
InChIKey: CAMJCHQEROUEAD-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 3.5 hrs by ELISA
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.45, ALogP 2.65, HBA 6, HBD 1, PSA 104.98, QED 0.62
Compound (SMILES): CC(C)OC(=O)N1CCC(n2nnc3cc(-c4cc(F)c(C(=O)N5CCCC5)cc4F)ncc32)CC1
InChIKey: RPSQVUOAZMEKNE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 498.53, ALogP 4.19, HBA 7, HBD 0, PSA 93.45, QED 0.54
Compound (SMILES): NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCC3CCC3)c(Cl)cc21
InChIKey: GMKWNZJNTLSHSX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.75, ALogP 2.9, HBA 5, HBD 1, PSA 81.67, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NCc1ccc(Cl)cc1Cl
InChIKey: ONGNZPREHFFCOZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 325.19, ALogP 4.03, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: OKLWVFYASJBPGE-XDJIWRSTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1174.42
Compound (SMILES): COc1cccc(NC(=O)c2cc(C(C)C)on2)c1
InChIKey: VWFFGLDHMJLECD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 260.29, ALogP 3.06, HBA 4, HBD 1, PSA 64.36, QED 0.92
Compound (SMILES): COc1ccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2)cn1
InChIKey: YUDJBUKYLRYXDU-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.54, ALogP 3.09, HBA 7, HBD 1, PSA 75.13, QED 0.72
Compound (SMILES): COc1cccc2c1C=C(C(=O)c1ccc(O)cc1O)CO2
InChIKey: VKZXSRABIPFNOG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.29, ALogP 2.77, HBA 5, HBD 2, PSA 75.99, QED 0.85
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC2CCN(Cc3ccc(Br)cc3)CC2)cc1O
InChIKey: BAGISEQSFJAWPA-WEVVVXLNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.37, ALogP 4.63, HBA 5, HBD 1, PSA 59, QED 0.48
Compound (SMILES): COC(=O)CCC(=O)N1CCC(NC(=O)c2[nH]c(C)c(Cl)c2Cl)CC1
InChIKey: WAGPBLKOAHQPMV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.27, ALogP 2.3, HBA 4, HBD 2, PSA 91.5, QED 0.76
Compound (SMILES): Cn1cc2c(cc1=O)OCCCCc1cc(Cl)ccc1Oc1ccc(CS(C)(=O)=O)cc1-2
InChIKey: VQUNBKUXJFPQGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 473.98, ALogP 4.76, HBA 6, HBD 0, PSA 74.6, QED 0.54