lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(F)c1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: HPWNEPMYANAZIO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 325.34, ALogP 4.38, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): CC(=O)N1c2ccccc2[C@H](Nc2ccc(C#N)cn2)C[C@@H]1C
InChIKey: PRUMZEKQBKQJKY-BLLLJJGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 306.37, ALogP 3.25, HBA 4, HBD 1, PSA 69.02, QED 0.92
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VENBOXOEVOUMJD-CPIJZORTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.36, ALogP 1.61, HBA 10, HBD 4, PSA 134.78, QED 0.39
Compound (SMILES): COc1cc(C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: VTMHHYZIHFLGHQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Biological Assay: Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO. The compounds were then diluted directly into the assays such that the final concentration of DMSO was 0.9%. All reactions performed in polypropylene 384-well plate. Each was a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR. Binding constants (Kds) were calculated with a standard dose-response curve using the Hill equation: Response=Background+(Signal−Background)/[1+(KdHill Slope/DoseHill Slope)]
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 373.48, ALogP 2.06, HBA 8, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): O=C(Nc1nc2cccc(C3=CC[C@H](NC(=O)[C@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: QRQOYUNGZSQNMP-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.42, ALogP 2.79, HBA 5, HBD 2, PSA 88.39, QED 0.81
Compound (SMILES): COc1ccc2cc(C(C)C(=O)O/N=C(\N)c3ccc(Cl)cc3)ccc2c1
InChIKey: TTYUDVOWOWVZSA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by Enzyme immune assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 382.85, ALogP 4.47, HBA 4, HBD 1, PSA 73.91, QED 0.31
Compound (SMILES): Clc1ccccc1-c1ccc(CNCC2(N3CCCC3)COC2)o1
InChIKey: QHNARTNMADDQGU-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.86, ALogP 3.55, HBA 4, HBD 1, PSA 37.64, QED 0.87
Compound (SMILES): C#Cc1ccc2c(ccc3[n+]2C(OC)C[Se]3)c1
InChIKey: IKBIHGGHDUFLKT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KNSTLQSGLRKE-Edans fluorogenic peptide as substrate by FRET assay
Measurement: IC50 = 75010 nM (pChEMBL 4.119999885559082)
Descriptors: MW 289.22
Compound (SMILES): Cc1ccc(N)cc1CN(C)[C@H](C)c1cccc2ccccc12
InChIKey: VDCCGGIBUYGMIS-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.44, ALogP 4.92, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): C=CCc1ccc(OC(=O)/C=C/c2ccc(O)c(O)c2)c(OC)c1
InChIKey: GAMAVNRUUVIENK-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex Red reagent based fluorometric analysis
Measurement: IC50 = 24140 nM (pChEMBL 4.619999885559082)
Descriptors: MW 326.35, ALogP 3.45, HBA 5, HBD 2, PSA 75.99, QED 0.28
Compound (SMILES): COc1ccccc1COc1ccc(C(N)=O)c(F)c1
InChIKey: AUATYPASZRYFMP-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.28, ALogP 2.51, HBA 3, HBD 1, PSA 61.55, QED 0.91
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2F)o1
InChIKey: UXRGJCGBRYIDNM-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Irreversible inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.42, ALogP 3.25, HBA 5, HBD 1, PSA 102.84, QED 0.7
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: XEFYJHCPILXFKJ-FQEVSTJZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 475.4, ALogP 4.1, HBA 5, HBD 1, PSA 65.54, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2cccc([C@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@@]5(C)c3cccc(NC(=O)c4ccc(OC)cc4)c3)c2)cc1
InChIKey: CEFZLJAZLPOVTE-WMUVQLMLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 6.01 nM (pChEMBL 8.220000267028809)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): CC(C)(C)OCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: MIVLEFNRXJOETP-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1091.4
Compound (SMILES): CCN(c1cc(-c2ccc(CCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: IGJHOEUXDQOTHC-WBCKFURZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled JQ1 from His6/TEV cleavage site fused human BRD4 (residues N44 to E168) expressed in Escherichia coli BL21 (DE3) incubated for 60 min by Fluorescence polarization assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 899.56, ALogP 8.76, HBA 10, HBD 3, PSA 146.6, QED 0.11
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(CCC[18F])CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: KOWRWJFANSWOCN-URMQAUSWSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Mus musculus
UniProt: Q60805
Assay: Binding affinity to MERTK in cuprizone-challenged C57BL/6 mouse brain CC/HC region assessed as dissociation constant at 18.1 nM by autoradiography
Measurement: Kd = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 450.6, ALogP 2.96, HBA 7, HBD 4, PSA 102.41, QED 0.38
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(-c2ccccc2)c1C(=O)OCC
InChIKey: KEFMXQBWCHXBRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 392.46, ALogP 4.51, HBA 6, HBD 0, PSA 70.42, QED 0.58
Compound (SMILES): Cc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)N1CCOCC1
InChIKey: SDVNXUSLFWQHQJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ceritinib-resistant ALK L1196M mutant (1058 to 1620 residues) cytoplasmic domain expressed in baculovirus infected Sf21 cells incubated for 1 hrs in the presence of ATP by mobility shift assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 556.05, ALogP 4.25, HBA 8, HBD 4, PSA 141.34, QED 0.27
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2cccnc12
InChIKey: IXUDNUSDCOWUEY-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-induced calcium response incubated for 10 mins followed by addition of CXCL8 AF647 measured by FLIPR Tetra system method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.4, ALogP 3.39, HBA 6, HBD 2, PSA 70.93, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: LOYCNPQKXQBQRN-MMAYBBQWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 754.97, ALogP 3.51, HBA 7, HBD 5, PSA 171.96, QED 0.12
Compound (SMILES): CC(C)c1cc(C(=O)N(C)Cc2ccc(C(=O)NO)cc2)c(O)cc1O
InChIKey: PDCLLGDACURYDE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic substrate incubated for 30 mins by fluorescence plate reader
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 358.39, ALogP 2.61, HBA 5, HBD 4, PSA 110.1, QED 0.49
Compound (SMILES): CCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(N)=O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC1=O
InChIKey: URNMLEUXJIBQEI-JSHGGYKJSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) cells using S-adenosyl-L-methionine and NAM as substrate incubated for 22 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1192.41
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)OC(C)(C)C)c(OC)c3)on2)ccc1OCC(=O)OC(C)(C)C
InChIKey: SQSQWPOUJSFMCF-UTLPMFLDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 593.67, ALogP 6.47, HBA 10, HBD 0, PSA 115.55, QED 0.22
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3Sc3ccccc32)cc1
InChIKey: AKGOFLVEVUSUIH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.5, ALogP 4.74, HBA 4, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): O=C(CCCCC/C=C/c1csc(Br)n1)NO
InChIKey: WLRUIAIHXAKVSH-GQCTYLIASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal his6-tagged human recombinant HDAC2 (1 to 488 residues)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 319.22, ALogP 3.37, HBA 4, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(Br)c3)ccc21
InChIKey: XGVHTLPPMCXPGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 409.26, ALogP 2.24, HBA 5, HBD 2, PSA 107.08, QED 0.65
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2ccccc2)n1
InChIKey: SJVAITNWGSDKNM-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: KLK1 assay: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.58, ALogP 4.67, HBA 5, HBD 2, PSA 72.94, QED 0.45
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@H](O)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: VMGLHACLWFOJMH-XLIONFOSSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 568.96, ALogP 4.15, HBA 9, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: QDFRLPNRNYUOHR-HNZKXKKDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 658.42, ALogP -1.31, HBA 19, HBD 6, PSA 309.42, QED 0.14
Compound (SMILES): CCCc1nc(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c(S(=O)(=O)NC(=O)OCCCC(F)(F)F)s1
InChIKey: BFEDDILOHSOJLA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 623.72, ALogP 6.49, HBA 9, HBD 1, PSA 116.07, QED 0.19
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: CVQCXZLBLLNPCB-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 430.51, ALogP 2.93, HBA 6, HBD 2, PSA 105.62, QED 0.65
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)Nc1n[nH]c2ncccc12
InChIKey: ALQDGYVZZVYOGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of C-terminal 6His-tagged human recombinant BuChE (29 to 602 residues) using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2806 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.43, ALogP 1.71, HBA 5, HBD 2, PSA 77.15, QED 0.73
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5ccccc5)C4)cc3)n2)cc1
InChIKey: NQHZXTJSTCDDNV-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as [35S]GTPgammaS binding incubated for 1 hr by [35S]GTP-gammaS binding assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 452.51, ALogP 4.7, HBA 5, HBD 1, PSA 88.33, QED 0.46
Compound (SMILES): CC(C)(C(=O)Nc1ccn(-c2ccccc2)n1)c1ccccc1
InChIKey: JGKSPJPXWGMPCK-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 305.38, ALogP 3.79, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCc1c(-c2ccnc(C)c2)[nH]c2cc(F)c(C3CCNCC3)c(F)c12
InChIKey: AFETVRWREHOYTD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 355.43, ALogP 4.85, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(Cl)c(Cl)cc1-n1c(O)nnc1Sc1ccc(C(F)(F)F)cn1
InChIKey: AKILCIXCGXREKT-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2a (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.31, ALogP 6.14, HBA 6, HBD 1, PSA 63.83, QED 0.51
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c([C@@H]4C[C@@H]5CCC[C@@H](C5)C4)nc23)cc1Cl
InChIKey: NGJLIUAVUBZXSF-MUJYYYPQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-LSD from human sigma1 receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.4, ALogP 7.85, HBA 3, HBD 2, PSA 53.6, QED 0.33
Compound (SMILES): O=C(O)C1CN(Cc2ccc(C3=NOC(c4cccc(Br)c4)C3)cc2)C1
InChIKey: FWEPPWMSKQUMQB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.29, ALogP 3.83, HBA 4, HBD 1, PSA 62.13, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N(C)CCN(C)C
InChIKey: PGIZGLPYTTWZCW-UGESXGAOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged recombinant human JAK2 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1374 nM (pChEMBL 5.860000133514404)
Descriptors: MW 519, ALogP 1.9, HBA 10, HBD 3, PSA 121.31, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(CC(F)(F)c4ccc(Cl)cc4)nn3)c3c(N)ncnc32)C1
InChIKey: CMANNQPDHAOCLO-MRXNPFEDSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) in human U2OS assessed as reduction in c-Jun phosphorylation level incubated for 80 mins by Western blot analysis
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 513.94, ALogP 3.46, HBA 9, HBD 1, PSA 120.64, QED 0.39
Compound (SMILES): Cc1ncccc1-c1sc(NCc2c(F)ccc3c2CCO3)nc1C
InChIKey: CDFSFPATWOKGHB-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of human EED (76 to 441 residues) expressed in Escherichia coli strain BL21(DE3) by alpha screen assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 355.44, ALogP 4.51, HBA 5, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2-c2ccncc2)c1
InChIKey: QHTQRAWEYOBHEQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 490.51, ALogP 7.17, HBA 7, HBD 2, PSA 75.62, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GYZIOKPKEKHUFP-KLOUBDIISA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1427.79
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncc2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: TWTOVZQZCNMAGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 550.67, ALogP 5.03, HBA 9, HBD 2, PSA 100.44, QED 0.25
Compound (SMILES): FC(F)(F)c1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIKey: JWKMYCQSTYOSPG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.27, ALogP 5.21, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): O=c1cc(Cn2c[n+](CCCCn3c[n+](Cc4cc(=O)oc5cc(O)ccc45)c4ccccc43)c3ccccc32)c2ccc(O)cc2o1.[Cl-].[Cl-]
InChIKey: ATCDGMIKGRRXAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 by stopped flow CO2 hydrase assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 640.7, ALogP 5.37, HBA 8, HBD 2, PSA 118.5, QED 0.12
Compound (SMILES): O=[N+]([O-])c1ccc2nc3c(c(Nc4[nH]nc5ncccc45)c2c1)CCCC3
InChIKey: CEOCITIVLDEXBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of C-terminal 6His-tagged human recombinant BuChE (29 to 602 residues) using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 360.38, ALogP 4.04, HBA 6, HBD 2, PSA 109.63, QED 0.42
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: FRDRWYZOFZDRSA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 433.53, ALogP 4.85, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIKey: USTBPBLWWNOSID-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 296.28, ALogP 1.89, HBA 3, HBD 3, PSA 103.02, QED 0.63
Compound (SMILES): CN[C@H]1Cc2cccc(c2)OCCCC[C@@H](C(=O)NC2CCCC2)NC(=O)[C@H](CCN2CCOCC2)NC1=O
InChIKey: YYBWAJOQMWLIAV-GSDHBNRESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 543.71, ALogP 1.13, HBA 7, HBD 4, PSA 121.03, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(N)=O
InChIKey: UTRPJZSEFDCNJC-VSGBNLITSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of ARC-1063 fluorescent probe binding to recombinant human PKAC-alpha incubated for 22 hrs by time-gated luminescence intensity based displacement assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 798.01, ALogP 0, HBA 10, HBD 11, PSA 319.31, QED 0.03
Compound (SMILES): Nc1nc(C(=O)NCc2ccncc2)cn2c1nc1ccccc12
InChIKey: DBHBCVCCWMOUKI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 2, PSA 98.2, QED 0.6
Compound (SMILES): Cc1nc(N)sc1-c1cccc(N/C(N)=N/C(=O)NCCCCCCNC(=O)/N=C(\N)Nc2cccc(-c3sc(N)nc3C)c2)c1.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
InChIKey: XJYJHSHOVQOBFW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 662.85, ALogP 4.85, HBA 8, HBD 8, PSA 236.84, QED 0.06
Compound (SMILES): CNC(=O)c1cc(F)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: NZHANKJSPAJGFW-AWEZNQCLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 454.44, ALogP 2.6, HBA 8, HBD 1, PSA 95.57, QED 0.5
Compound (SMILES): O=C(CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccccc1
InChIKey: YNSXKATXVIZKSB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 0.704 nM (pChEMBL 9.149999618530273)
Descriptors: MW 452.53, ALogP 3.18, HBA 4, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): CNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3cc(OC)c(OC)cc23)c1
InChIKey: VAGASTYGBBQOMO-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of ATP by radiometric HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.57, ALogP 5.27, HBA 7, HBD 2, PSA 68.3, QED 0.39
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC(=O)OCCC(F)(F)C(F)(F)F)c(-c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2)c1
InChIKey: RPXWSJSOMPRKEQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 651.7, ALogP 8, HBA 6, HBD 1, PSA 90.29, QED 0.18
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(C(C)C)c2)n1
InChIKey: XJMPCKYYVBJPGH-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.44, ALogP 3.2, HBA 5, HBD 2, PSA 92.67, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: HBOIMROWLLXYOH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.47, ALogP 0.91, HBA 6, HBD 3, PSA 119.75, QED 0.63
Compound (SMILES): COC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21
InChIKey: LKUGETCFXYSPQB-DNVCBOLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Displacement of 125I-labeled angiotensin I from from human plasma renin by gamma counter based competitive radioimmunoassay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 429.52, ALogP 1.82, HBA 7, HBD 2, PSA 97.72, QED 0.62
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(C(C)(C)O)c(F)c4[nH]3)C[C@H]2C)n1
InChIKey: UTJPKSYZVYFIEX-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 in human venous blood assessed as receptor internalization measured for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 580.61, ALogP 4.02, HBA 9, HBD 2, PSA 116.06, QED 0.34
Compound (SMILES): Cn1cc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1
InChIKey: CUFQQVSCNCLUFL-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 379.25, ALogP 2.75, HBA 4, HBD 2, PSA 74.15, QED 0.72
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(Cl)s1
InChIKey: JFKYTYFNNSAHCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 323.25, ALogP 4.77, HBA 2, HBD 2, PSA 27.82, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COC)NC(=O)[C@H](COC)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](COC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)OC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: GPZRXYYUFJICHR-PTZOYWKSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as reduction in cAMP accumulation incubated for 2 hrs under dark condition by LANCE cAMP assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 3353.79
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)Nc2ccc(-c3sc(N)nc3C)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SDMHKVKMURLVQH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 436.59, ALogP 4.32, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): CCCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
InChIKey: JDNMAGZNSICFGF-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincubated for 2 mins followed by substrate addition and measured upto 6 mins in the presence of UV irradiation by spectrophotometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 752.69, ALogP 6.77, HBA 8, HBD 6, PSA 208.12, QED 0.06
Compound (SMILES): COc1ccc2sc(C(=O)NC(=O)c3ccc(Br)cc3OC)cc2c1
InChIKey: WKVGKVBNKSTPMF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant GST-tagged Clk2 expressed in Baculovirus expression system using GRSRSRSRSRSRSRS peptide as substrate incubated for 15 mins in presence of ATP by phosphoimager analysis
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 420.28, ALogP 4.25, HBA 5, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): Fc1ccc(Nc2ncnc3[nH]ccc23)nc1
InChIKey: FZDVLYHZGVGWFH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Binding affinity to Mnk2 (unknown origin)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 229.22, ALogP 2.24, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccco3)cc2)S1
InChIKey: KXAPDKXGXJJUQC-WSDLNYQXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC8 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.5, ALogP 4.5, HBA 7, HBD 1, PSA 101.21, QED 0.51
Compound (SMILES): CCCCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2
InChIKey: YRZXQMPPNXAWPW-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.52, ALogP 4.64, HBA 5, HBD 0, PSA 40.16, QED 0.64
Compound (SMILES): O=S(=O)(Cc1cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: DJMXMLGCXBJUFK-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 509.85 nM (pChEMBL 6.289999961853027)
Descriptors: MW 519.59, ALogP 5.22, HBA 5, HBD 1, PSA 66.84, QED 0.42
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(NS(=O)(=O)C5CC5)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIKey: BLJYKPKPZHMQDY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 636.67, ALogP 6.43, HBA 8, HBD 2, PSA 120, QED 0.18
Compound (SMILES): Cc1ccc2c(=O)c3ccccc3c3c2c1c1c(C)ccc2c(=O)c4ccccc4c3c21
InChIKey: IJFDOVWXJGQCGY-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 410.47, ALogP 6.82, HBA 2, HBD 0, PSA 34.14, QED 0.2
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C2CC2)c1
InChIKey: SRXZEAZXVNKPBH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 430.53, ALogP 4.64, HBA 4, HBD 2, PSA 101.73, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(Cc1ccncc1)C2=O
InChIKey: XJUFHNWEKCJQFQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 337.42, ALogP 4.01, HBA 4, HBD 0, PSA 48.42, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(-n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)ccc2O)cc1
InChIKey: JKGWGMHMKRQONI-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.48, ALogP 3.61, HBA 8, HBD 1, PSA 114.62, QED 0.24
Compound (SMILES): CCCC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: AXXWJGVWCSPDTD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 382.52, ALogP 4.66, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CC1(C)C(=N)N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O
InChIKey: LTYYZTCFGRCEBL-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in HEK293 cells expressing human APP with Swedish and London familial AD mutation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 430.47, ALogP 1.73, HBA 7, HBD 3, PSA 148.69, QED 0.67
Compound (SMILES): O=C1OC(Cc2ccc(F)c(F)c2)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: YUPAFWDHCZWXIL-YJJYDOSJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.35, ALogP 2.99, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1ccc2nc(-c3ccccc3OC)cc(C(=O)Nc3ccc4c(c3)c(S(N)(=O)=O)cn4C)c2c1
InChIKey: DXOCRQAITAKLJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 516.58, ALogP 4.31, HBA 7, HBD 2, PSA 125.54, QED 0.35
Compound (SMILES): CC1Oc2cc(NS(C)(=O)=O)ccc2N(c2ccc(F)cc2)C1=O
InChIKey: RPRLNYNIMTUMNA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from recombinant human mineralocorticoid receptor expressed in baculovirus infected insect cells incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.37, ALogP 2.64, HBA 4, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): C[C@H](CC[C@](C)(O)CCO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UDCASXDDUOLRMT-MBOCNQOASA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.69, ALogP 5.87, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): OCc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: FARMNDXIOAHJMF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity against human GPBAR1 expressed in HEK293T cells assessed as transactivation of cAMP-responsive element incubated for 18 hrs by Dual-Luciferase reporter assay based luminometer analysis
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 265.31, ALogP 3.31, HBA 3, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): CN(C)C(=O)N1CCC(COc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: TVGCTSKJDQPBNN-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 329.4, ALogP 2.24, HBA 4, HBD 1, PSA 74.35, QED 0.93
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: ZABBRQASQVBFDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 708.65, ALogP 5.7, HBA 11, HBD 2, PSA 111.64, QED 0.21
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2cccc3sccc23)C2CCN(C)CC2)cc1
InChIKey: GBJDHUFGOSYTLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 465.66, ALogP 5.74, HBA 4, HBD 1, PSA 44.81, QED 0.46
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(CC1CCCS1(=O)=O)C2=O
InChIKey: SDNJJSNWVUZIFI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 485.54, ALogP 3.34, HBA 7, HBD 0, PSA 102.6, QED 0.53
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(N)c4)s3)ccc(F)c2s1
InChIKey: SHXMQMOAEGLRHE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 2312.5 nM (pChEMBL 5.639999866485596)
Descriptors: MW 425.51, ALogP 4.38, HBA 5, HBD 3, PSA 98.21, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KDVVGWMFXLSEQE-SLHDEKGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 502.96, ALogP 1.65, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(F)ccc1F)B(O)O
InChIKey: CJPAETLOXBYGQA-OALUTQOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: LGDDFUNEDXKVFM-MPAYVIJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as stimulation intracellular calcium mobilization measured after 180 secs by Fluo-3-AM dye based fluorescence assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 3251.66
Compound (SMILES): Cc1ccc(F)c2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UJNUFHFWKHCQNO-KRWDZBQOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 430.46, ALogP 4.29, HBA 5, HBD 2, PSA 94.62, QED 0.51
Compound (SMILES): O=C(O)CC1CCC2(CC1)CCC(c1ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc1)CC2
InChIKey: OQWPAKFHAYCXAX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in Sf9 cell membrane assessed as inhibition of triglyceride synthesis incubated for 1 hrs by LC-MS-based mass spectrophotometric analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 524.57, ALogP 6.65, HBA 6, HBD 3, PSA 117.35, QED 0.32
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cnc3c2)s1
InChIKey: FFSPXJVZHWCWSI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 217.26, ALogP 1.66, HBA 5, HBD 2, PSA 80.48, QED 0.65