lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H]1C[C@@H]1c1cc(F)c(Br)cc1Cl
InChIKey: VPSUYPANSGZQON-ANLVUFKYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 264.52, ALogP 3.06, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3cccc(Cl)c3Cl)cc2c1=O
InChIKey: QKUMNFZZOIXLIH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 500.35, ALogP 6.25, HBA 5, HBD 0, PSA 57.53, QED 0.28
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(F)cc32)cc1OC.Cl
InChIKey: LWHOEIHANZIFDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2445 nM (pChEMBL 5.610000133514404)
Descriptors: MW 356.4, ALogP 3.57, HBA 4, HBD 2, PSA 55.51, QED 0.75
Compound (SMILES): CCN1C(=O)COc2c(CN3CCOCC3)cc(Nc3nccc(-c4cccnc4)n3)cc21
InChIKey: XCTBUXUNIXTCND-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 446.51, ALogP 2.86, HBA 8, HBD 1, PSA 92.71, QED 0.62
Compound (SMILES): FC(F)(F)c1nccc(N2CCC(Nc3ccc4nnc(Cl)n4n3)CC2)n1
InChIKey: IGDYDIXGTSMYOX-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.78, ALogP 2.67, HBA 8, HBD 1, PSA 84.13, QED 0.73
Compound (SMILES): O=C1/C(=N/Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIKey: PKMKFRACKIHNRN-BSYVCWPDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal hexaHis-tagged catalytic domain of human SHP2 (248 to 527 residues) expressed as Escherichia coli Rosetta (DE3) using DiFMUP as substrate preincubated for 1 hr followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 510.44, ALogP 2.97, HBA 10, HBD 2, PSA 197.71, QED 0.27
Compound (SMILES): CN1C(=O)C(CCNc2cnc3ccccc3c2)COC12C=CC(=O)C=C2
InChIKey: OGWICWQGZKEHHY-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.42, ALogP 2.53, HBA 5, HBD 1, PSA 71.53, QED 0.9
Compound (SMILES): C[C@@H]1CC=C2C(=O)[C@H]3O[C@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@@]1(C)[C@@]2(C)O
InChIKey: UTBSUBYHIWUOSH-KQAVADFOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at PAFR (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.46, ALogP 3.17, HBA 4, HBD 1, PSA 62.36, QED 0.69
Compound (SMILES): Fc1ccccc1Cn1ccc2c(N3CCC(F)(F)CC3)nc3ccccc3c21
InChIKey: YXNKBDLKDUDEMO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 395.43, ALogP 5.61, HBA 3, HBD 0, PSA 21.06, QED 0.45
Compound (SMILES): Cl.NC1CCN(C(=O)CO/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)CC1
InChIKey: CNJSLVRQQYIOKO-XUAPAYBYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 417.47, ALogP 2.15, HBA 6, HBD 3, PSA 109.05, QED 0.52
Compound (SMILES): Nc1nc(NCCNC(=O)CCCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: WQEQULINULDUTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 691.84, ALogP 3.51, HBA 12, HBD 5, PSA 185.08, QED 0.1
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(c3ncccn3)CC2)ccc1O
InChIKey: AWOUVYFYJHLRSU-GQCTYLIASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 339.4, ALogP 2.61, HBA 5, HBD 1, PSA 75.55, QED 0.87
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2ccc(F)c(C(F)(F)F)c2)cc1OC
InChIKey: BIEXOKNBGMYINU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.52, ALogP 5.12, HBA 7, HBD 2, PSA 126.41, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)c1
InChIKey: FRGFDCXJJWGWFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.56, ALogP 3.17, HBA 9, HBD 2, PSA 109.97, QED 0.39
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)cc2F)cn1
InChIKey: FUMCSSVPQDRJAY-ZBLYBZFDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.58, ALogP 3.12, HBA 5, HBD 2, PSA 85.77, QED 0.69
Compound (SMILES): COC(=O)c1ccccc1-c1cccc(C(=O)N[C@@H](CN)c2ccccc2)c1.Cl
InChIKey: LSOAEVZTPYTTRO-BOXHHOBZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 374.44, ALogP 3.57, HBA 4, HBD 2, PSA 81.42, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SBSNSTVLVSWQKN-PVDKAXNUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 2879.42
Compound (SMILES): N#Cc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c([N+](=O)[O-])c1
InChIKey: GSPRDGGZFQZUBY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 356.35, ALogP 4.15, HBA 6, HBD 2, PSA 120.53, QED 0.42
Compound (SMILES): CCN(CC)CC.CCc1cc2c(c3ccccc13)NC(=O)CC(=O)N2c1cccc(-c2noc(=S)[nH]2)c1
InChIKey: XZHYEBJQOZHJGJ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells preincubated for 30 mins followed by CTP addition by fluorescence based assay
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 430.49, ALogP 5.12, HBA 5, HBD 2, PSA 91.23, QED 0.35
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccncc3C)C2=O)cc(OC)c1
InChIKey: LQPXGTDDZRBHBY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 497.6, ALogP 3.94, HBA 7, HBD 1, PSA 85.37, QED 0.42
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc(Oc4ccccc4)cc3)cc2c1=O
InChIKey: VJNFHWFGBGHJRJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.56, ALogP 6.74, HBA 6, HBD 0, PSA 66.76, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(S(C)(=O)=O)CC2)cc(F)c1Nc1c[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: HQLDLOYZOBLDKU-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 647.56, ALogP 6.1, HBA 7, HBD 3, PSA 119.66, QED 0.19
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)NCCOCCOCCOCCO)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4ccc(Cl)c(C(F)(F)F)c4)c2)CCC(C)(C)C3)c1
InChIKey: HRKKPODWRPGMCB-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b transfected in human KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 989.6, ALogP 7.99, HBA 12, HBD 3, PSA 164.56, QED 0.04
Compound (SMILES): NNc1nnc(Cl)c2ccccc12
InChIKey: UQTJGZYAFKMABR-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartic acid and alpha-ketoglutaric acid as substrates assessed as reduction in absorbance of NADH incubated for 20 mins in presence of MDH1 and NADH by HTS assay
Measurement: IC50 = 65390 nM (pChEMBL 4.179999828338623)
Descriptors: MW 194.62, ALogP 1.57, HBA 4, HBD 2, PSA 63.83, QED 0.53
Compound (SMILES): CCNCCNC(=O)CC(CC(=O)N(CC)C1Cc2ccccc2C1)c1ccc(Cl)cc1
InChIKey: FXXLNEHWUXTKCM-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of SAH hydrolase (unknown origin)
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 456.03, ALogP 3.95, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(N)nc4)cc3c2n1-c1ccc(F)cc1
InChIKey: YTKYFNVFXBQFLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 369.4, ALogP 4.67, HBA 5, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO)C2(C)C
InChIKey: ZOYOUMDNRYWILK-ZOGPMHITSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 532.56, ALogP 0.14, HBA 6, HBD 4, PSA 144.91, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ccnc2SC)CC1
InChIKey: WSTWYQZHXTZWIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat hippocampal membrane 5HT1A receptor by CEREP assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 360.53, ALogP 3.22, HBA 6, HBD 0, PSA 33.53, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCCCN3CCOCC3)c3cc(Cl)ccc32)c(C)c1
InChIKey: HMYBLKVCHBORCM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged V2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant measured after 2 hrs by HTRF assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 603.21, ALogP 6.78, HBA 5, HBD 2, PSA 73.91, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCc3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIKey: OYBGFRMBDDUJBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 229.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 469.56, ALogP 3.72, HBA 6, HBD 1, PSA 95.05, QED 0.33
Compound (SMILES): COc1ccc(CN2CCn3c2nc(=O)c2c3CCN(Cc3ccccc3)C2)cc1
InChIKey: HYJVPXSBYMFMLV-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.5, ALogP 2.83, HBA 6, HBD 0, PSA 50.6, QED 0.66
Compound (SMILES): C[C@H](c1ccc(-c2cc(Cl)ccc2C(=O)NCCOCCOCCOCCOCCOCCOCCn2nnc3c2-c2ccccc2N(C(=O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]4NC(=O)N[C@@H]42)Cc2ccccc2-3)cc1)N(CC1CC1)c1nc(C(=O)NS(=O)(=O)C2CC2)c(C2CC2)s1
InChIKey: IDWTWJBKZIIMLK-KEFKFKIMSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of human ChemR23 expressed in CAL-1 cells assessed as reduction in chemerin-induced calcium signaling
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1682.49
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3cc(N)ccc3[nH]1)n2Cc1ccccc1
InChIKey: XKFKVQBHVUHPPZ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 419.47, ALogP 2.08, HBA 8, HBD 3, PSA 127.38, QED 0.38
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1
InChIKey: AEUHXAJXFXCXEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 420.49, ALogP 2.92, HBA 3, HBD 2, PSA 68.44, QED 0.68
Compound (SMILES): Cc1cccc(NCC(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)c1
InChIKey: IAZQLEDPCKBBFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 560.54, ALogP 6.8, HBA 8, HBD 3, PSA 114.2, QED 0.18
Compound (SMILES): N#Cc1ccccc1C1(C(=O)Nc2ccn(-c3cncc(F)c3)n2)CC1
InChIKey: HUAQTKIWDJPYPW-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 347.35, ALogP 2.95, HBA 5, HBD 1, PSA 83.6, QED 0.79
Compound (SMILES): CCCCCCCCC/C=C\CCCCCCC(=O)N[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@H](CO)[C@@H](OC(=O)CCC(=O)O)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIKey: ILJAYYTXBFCTGR-RJVZBCKZSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of LPS-stimulated TLR4 activation in HEK-Blue-hTLR4 cells assessed as reduction in SEAP release preincubated for 15 mins followed by LPS stimulation and measured after 16 hrs by microplate reader assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 854.13, ALogP 9.02, HBA 11, HBD 4, PSA 212.06, QED 0.02
Compound (SMILES): Cc1nc(N)oc1CCCN/C(N)=N/C(=O)NCC(C)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CVWWNGBIVGCWNQ-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: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 364.49, ALogP 2.33, HBA 4, HBD 4, PSA 131.56, QED 0.33
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIKey: JRJSMTAUWDJJIH-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 409.45, ALogP 4.87, HBA 4, HBD 2, PSA 77.24, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: FNFUNQBJZWWNMC-WQCSGOKRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 512.65, ALogP 1.97, HBA 5, HBD 4, PSA 133.47, QED 0.24
Compound (SMILES): Cn1ccc2cc(CCCO)c(O)c(C(=O)OCC(F)(F)F)c21
InChIKey: QIGQJKRFNQIFIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of full-length ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 331.29, ALogP 2.53, HBA 5, HBD 2, PSA 71.69, QED 0.83
Compound (SMILES): COCCOCCOCCOC(=O)/C(C#N)=C/c1ccc2cc(N3CCOCC3)ccc2c1
InChIKey: AGTAZLSEZRTJEO-HAVVHWLPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates
Measurement: Kd = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 454.52, ALogP 2.81, HBA 8, HBD 0, PSA 90.25, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1
InChIKey: ICTRPEQEIVBTBB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.86, ALogP 3.27, HBA 6, HBD 3, PSA 110, QED 0.58
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2[nH]c(=O)oc2c1
InChIKey: VHSKMAKWSMXFDY-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 412.43, ALogP 2.35, HBA 8, HBD 4, PSA 156, QED 0.39
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@@H](NC(C)=O)C(=O)O)c1
InChIKey: JKWADKHSHHOHDF-AOYPEHQESA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 602.66, ALogP 3.73, HBA 8, HBD 5, PSA 180.72, QED 0.09
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1CCc1ccccc1
InChIKey: OCGMPDBBYAECKB-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.49, ALogP 3.74, HBA 3, HBD 2, PSA 60.05, QED 0.67
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(C(=O)NC4CCCC4)cc3)ncc2Cl)n[nH]1
InChIKey: MCSWLYBONRPXNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.98, ALogP 5.38, HBA 7, HBD 4, PSA 120.51, QED 0.28
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(C2(N)CC2)cc1
InChIKey: IHGKKCUCAXDBNG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 585.11, ALogP 4.69, HBA 9, HBD 2, PSA 115.34, QED 0.29
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(OC3CCN(C)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2
InChIKey: JKGXJIMWHDYMFO-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate in presence of SOS1/GppNHp incubated for 2 hr by BODIPY fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 585.08, ALogP 6.28, HBA 8, HBD 1, PSA 79.54, QED 0.26
Compound (SMILES): C=C(/C=C\C)/C(CSc1nnc(-c2cc(-c3ccc(OC)cc3)nc3ccccc23)n1-c1ccccc1)=N\O
InChIKey: NAGGUQTYDIRZGO-OZPDOQDOSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Binding affinity to human recombinant COX-2 assessed as inhibition constant preincubated for 5 mins followed by arachidonic acid addition measured every 30 sec for 10 mins by fluorescence based assay
Measurement: Ki = 94600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 533.66, ALogP 7.21, HBA 8, HBD 1, PSA 85.42, QED 0.07
Compound (SMILES): C[C@@H]1COC[C@H]2COc3c(nc(-c4ccnc5[nH]ccc45)nc3C3(C#N)CC3)N21
InChIKey: OHOFYMYNIHAJOB-OLZOCXBDSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of human FLAG-tagged ATR/c-Myc-tagged ATRIP expressed in mammalian expression system using p53 as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.43, ALogP 2.56, HBA 7, HBD 1, PSA 99.95, QED 0.72
Compound (SMILES): CCN1C(=O)N[C@@H](CCC(F)(F)F)CCOCCOc2nc(cc3ccnn23)-c2cc(ncc2OC)[C@H]1C
InChIKey: NQJMQVMEPBABFR-SJORKVTESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 1 to 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 536.56, ALogP 4.4, HBA 8, HBD 1, PSA 103.11, QED 0.53
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(CCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: RRIFTIGEWSMNLK-RKROREJRSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 2431 nM (pChEMBL 5.610000133514404)
Descriptors: MW 916.1, ALogP 6.2, HBA 15, HBD 3, PSA 206.11, QED 0.08
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)OC)c(C)[nH]c3c2)ncc1Cl
InChIKey: NVUPNUYPCRNJSF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR (669 to 1210 residues) cytoplasmic domain expressed in baculovirus infected Sf21 cells incubated for 1 hrs in the presence of ATP by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.91, ALogP 4.55, HBA 7, HBD 4, PSA 121.03, QED 0.31
Compound (SMILES): Cn1cnc(-c2ccc(CN)cc2C(F)(F)F)c1-c1ccc(C#N)cc1
InChIKey: ZAFVXKKKUNEGOP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 356.35, ALogP 4.1, HBA 4, HBD 1, PSA 67.63, QED 0.77
Compound (SMILES): CC(C)(C)NC(CO)c1cc(F)c(N)c(Br)c1.Cl
InChIKey: OAUPSBHXQMGSOP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 19.42 nM (pChEMBL 7.710000038146973)
Descriptors: MW 305.19, ALogP 2.59, HBA 3, HBD 3, PSA 58.28, QED 0.75
Compound (SMILES): CCc1c(-c2csc(-c3cnc[nH]3)n2)[nH]c(C)c1C(C)=O
InChIKey: KRYUOGOVRVEDSL-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 300.39, ALogP 3.6, HBA 4, HBD 2, PSA 74.43, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NCCCCc1ccccc1
InChIKey: LQVOELIXKRNOAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Inhibition of TEV cleavage site-fused His6-tagged WNK1 (194 to 483 residues) (unknown origin) expressed in Rosetta (DE3) cells using GST-OSR1(314 to 344) peptide as substrate incubated for 2 hrs by kinase-glo luminescence assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 496.21, ALogP 5.29, HBA 5, HBD 1, PSA 89.31, QED 0.22
Compound (SMILES): Cl.Cl.Cn1cc(-c2ccc(CN3CCC(O)(Cn4cnc5c(-c6ccc(CN)cc6)n(C)nc5c4=O)CC3)c(Cl)c2)cn1
InChIKey: QDGKFIJRYBCGPW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 290.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 573.1, ALogP 3.34, HBA 10, HBD 2, PSA 120.02, QED 0.31
Compound (SMILES): Cn1cc(Nc2nc(NC3(C)CC3)c3c(=O)n(C)ccc3n2)cn1
InChIKey: YBWPAUYJHMYTBP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.38, ALogP 1.77, HBA 8, HBD 2, PSA 89.66, QED 0.76
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3C1CCOCC1
InChIKey: IDIIUWCSUWEHEI-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 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 290.79, ALogP 3.43, HBA 2, HBD 2, PSA 37.05, QED 0.84
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3ccn(C)c3c2)[C@H]1NC(C)=O
InChIKey: VPBMVOQZVMTQPI-MDNUFGMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.13, HBA 5, HBD 3, PSA 92.59, QED 0.57
Compound (SMILES): O=C(O)/C=C1\CCCc2ccc(-c3ccccc3)cc2C1O
InChIKey: FTPDWBYWFZZRLH-FOWTUZBSSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.35, ALogP 3.73, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)Nc1n[nH]c2ncccc12
InChIKey: SODDJOOZEVURLA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation measured after 3 hrs by ThT fluorescence assay
Measurement: IC50 = 1979 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.43, ALogP 2.11, HBA 5, HBD 2, PSA 77.15, QED 0.74
Compound (SMILES): COC1CCN(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccccc4[nH]3)C[C@H]2C)C1
InChIKey: JSJFBRAJAMDSBJ-GICMACPYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measured after 10 mins in presence of CXCL10 by FLIPR analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 508.57, ALogP 3.46, HBA 7, HBD 1, PSA 77.59, QED 0.57
Compound (SMILES): CC(C)n1cc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)cn1
InChIKey: SRIVDECCESIDAQ-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 353.47, ALogP 3.44, HBA 5, HBD 1, PSA 77.04, QED 0.92
Compound (SMILES): [11CH3]N1CCc2nc3ccnn3c(N3CCC3)c2CC1
InChIKey: ZRGUHTMHEWSHTH-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5-HT2C (unknown origin) assessed as inhibition constant by radioligand competitive binding assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 257.34, ALogP 0.97, HBA 5, HBD 0, PSA 36.67, QED 0.76
Compound (SMILES): CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: CLKCLHBPLVDIOB-WYNSFBPCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 585.87, ALogP 7.64, HBA 4, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cccc(F)c2C(=O)O)cc1
InChIKey: FPRAMQBRQOODHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.45, ALogP 5.68, HBA 2, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): Cc1c(CNCCCCCNC(=O)/C=C/c2cccnc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: UNDQWMXVXRSYMU-SDNWHVSQSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 539.68, ALogP 5.73, HBA 6, HBD 2, PSA 101.3, QED 0.19
Compound (SMILES): COC(=O)N1CCC(COc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: RCFOWKNJWFEKCK-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 316.36, ALogP 2.33, HBA 5, HBD 1, PSA 80.34, QED 0.94
Compound (SMILES): CC(C)c1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: HMIRJADMDOQVJR-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.24, ALogP 9.93, HBA 5, HBD 1, PSA 64.94, QED 0.16
Compound (SMILES): CCOC(=O)C1CCN(c2cc(N3CCOCC3)ccc2N)CC1
InChIKey: LGVISIPNPSTDGA-UHFFFAOYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human Asparagine endopeptidase preincubated for 5 mins followed by Z-Ala-Ala-Asn-AMC substrate addition measured after 2 hrs by microplate reader
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 333.43, ALogP 1.88, HBA 6, HBD 1, PSA 68.03, QED 0.67
Compound (SMILES): CCS(=O)(=O)NC(=O)c1nc(N(CC2CC2)[C@H](C)c2ccc(-c3cc(Cl)ccc3-c3nc(=O)o[nH]3)cc2)sc1C
InChIKey: MPSZZEIWORIIPB-OAHLLOKOSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at human ChemR23 expressed in CAL-1 assessed as increase in calcium mobilization
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 602.14, ALogP 5.17, HBA 9, HBD 2, PSA 138.26, QED 0.25
Compound (SMILES): COc1ccc(C(=O)O[C@@H]2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@]6(C(=O)NCC(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
InChIKey: BJZRSGZHBCZSOL-ZFWQMRESSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 649.91, ALogP 8.16, HBA 5, HBD 2, PSA 101.93, QED 0.29
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)C(O)C(O)NCCOCCOCCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1
InChIKey: DPFILQZMXPDPFY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1090.97
Compound (SMILES): CC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: OHIAXWFZMXILHF-CRAIPNDOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.37, ALogP 4.24, HBA 5, HBD 3, PSA 85.94, QED 0.53
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nn2cccc12
InChIKey: JIODAXFGYPOPMQ-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-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.39, ALogP 3.09, HBA 6, HBD 2, PSA 62.45, QED 0.67
Compound (SMILES): Cn1nc2c(N3CCOCC3)nncc2c1-c1ccccc1
InChIKey: ROVPKGPGDAYFPG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human wild type A1R expressed in CHO-K1 cells assessed as inhibition of forskolin/ NECA-stimulated cAMP accumulation by measuring NECA-mediated cAMP stimulation at 1 uM incubated with NECA for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 295.35, ALogP 1.87, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: RAMQMFWRACZIIV-PWYWENMFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1181.49
Compound (SMILES): Nc1ccc(Oc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cn1
InChIKey: GEMQURDAHXQBQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 354.8, ALogP 4.75, HBA 4, HBD 3, PSA 89.27, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCCC(=O)c2ccccc2)cc1
InChIKey: UJYDTXFJFARKQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.43, ALogP 1.74, HBA 4, HBD 2, PSA 89.26, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C/C(=O)c2ccc3ccccc3c2)c1
InChIKey: PRNZLOBIWWOPMA-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 352.42, ALogP 3.3, HBA 4, HBD 2, PSA 89.26, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccc(C#N)cc3)C(c3ccco3)C2)cc1
InChIKey: HJXIHWXFBSFJSX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 434.48, ALogP 3.51, HBA 6, HBD 1, PSA 115.77, QED 0.66
Compound (SMILES): Cc1ccccc1C1CCN(C(=O)C2(c3ccc(Cl)cc3)CC2)C1
InChIKey: SLYMYTOHAQEAEM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.87, ALogP 4.7, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCc1ccc(CC(=O)O)cc1OCCC1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: CSDWIBHREUDPME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-fused human PPARalpha expressed in CHO cells co expressing pG5-Luc reporter
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 459.01, ALogP 5.82, HBA 5, HBD 1, PSA 62.66, QED 0.46
Compound (SMILES): OC[C@@H]1Cc2ccc(Cl)cc2[C@@H](c2ccccc2)N1
InChIKey: GVIGCWWQYCPYPW-GOEBONIOSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 273.76, ALogP 2.94, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)COCc3ccccc3)[C@H]2S1(=O)=O
InChIKey: AODQVUUSVZHQFH-RZUBCFFCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 486.55, ALogP 1.18, HBA 7, HBD 1, PSA 119.08, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC2c2ccccc2)cc1OC
InChIKey: FBSONPVFIVRBFO-UDWIEESQSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Antagonist activity at TRPM5 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.38, ALogP 2.96, HBA 4, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): Cc1ccc2nc(NCc3ccc(F)cc3F)nc(Nc3cc(C)[nH]n3)c2c1
InChIKey: AJKGFYRVSFJJNJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.4, ALogP 4.6, HBA 5, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C
InChIKey: XHPNKAPWXFVQKQ-AEEVCGNZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP-7 (Leu18 to Lys267 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 729.18, ALogP 0.65, HBA 8, HBD 7, PSA 242.96, QED 0.11
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1
InChIKey: UGTZNUVSKVRYCJ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus H5N1 neuraminidase H274Y mutant
Measurement: IC50 = 25460 nM (pChEMBL 4.590000152587891)
Descriptors: MW 450.48, ALogP 4.75, HBA 8, HBD 1, PSA 120.39, QED 0.23
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: YJJRYGOORZESBE-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wild type TTR (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 327.21, ALogP 3.26, HBA 5, HBD 2, PSA 100.67, QED 0.39