lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(COCC(O)CN2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: SBAGXSSBMUYPJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes incubated for 1 hr by Microbeta Topcount instrument based analysis
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 420.94, ALogP 3.06, HBA 6, HBD 1, PSA 54.4, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)nn2)CCN1C(=O)Cc1ccc(C2CC2)c(F)c1
InChIKey: VYRSQWBGNGDHPW-CQSZACIVSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 379.44, ALogP 2.64, HBA 5, HBD 0, PSA 73.12, QED 0.82
Compound (SMILES): N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: NWDBTPCKVPWWCM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system by ELISA analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 451.44, ALogP 5.55, HBA 6, HBD 3, PSA 141.18, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4c(-c5c(Cl)cccc5Cl)noc4C)cc3F)cccc2cc1OC
InChIKey: WFFMFMRGRIMFGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 6753 nM (pChEMBL 5.170000076293945)
Descriptors: MW 606.44, ALogP 8.43, HBA 6, HBD 2, PSA 102.69, QED 0.17
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc([C@H]2CC[C@H](O)CC2)ncc1Cl
InChIKey: FXAIHFVIKDJIAK-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 7.07 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.94, ALogP 4.07, HBA 6, HBD 2, PSA 92.18, QED 0.77
Compound (SMILES): CC(=O)N(C)c1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3ccccc23)cc1
InChIKey: SYSMYVFRSOUNJP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.53, ALogP 4.43, HBA 6, HBD 1, PSA 92.26, QED 0.49
Compound (SMILES): Cc1nc(N[C@H]2CCCN(CCc3ncco3)C2)nnc1-c1ccc2c(c1O)CCO2
InChIKey: ONXZKHPVBPMWLS-HNNXBMFYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin induced human THP-1 cells assessed as reduction in pyroptosis pretreated for 3 hrs in presence of LPS followed by nigericin addition and measured after 1 hr by resazurin dye based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.49, ALogP 2.59, HBA 9, HBD 2, PSA 109.43, QED 0.62
Compound (SMILES): NC(=O)c1nc(N(c2cnn(-c3ccncc3F)c2)C2CC2)sc1-c1ccc[nH]1
InChIKey: SZLULHBMICPFPG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 409.45, ALogP 3.26, HBA 7, HBD 2, PSA 105.72, QED 0.51
Compound (SMILES): C[C@@H]1CC(=O)N(C)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: RETKLWRAQHDTTN-GKRUPDCOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 438.66, ALogP 5.25, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)[C@H](C)O)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: PWJPLFZXYZBYSM-URXFXBBRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.59, ALogP 3.87, HBA 5, HBD 3, PSA 83.04, QED 0.38
Compound (SMILES): Cc1csc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CNC4)ccc3C)c2)c1
InChIKey: PCKCUBDBYRKGQE-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 405.57, ALogP 4.91, HBA 4, HBD 3, PSA 53.16, QED 0.55
Compound (SMILES): Cc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCCC3)s2)c1
InChIKey: RCQPVRUOUOOIQR-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 475.66, ALogP 5.16, HBA 5, HBD 2, PSA 53.6, QED 0.47
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: YDKWOQOCHSYKHW-YVLHZVERSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 408.41, ALogP 0.66, HBA 5, HBD 4, PSA 127.84, QED 0.33
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Cl)cc1)C(=O)NCC1CC1
InChIKey: MQRRZCBXIVKDAL-XNTDXEJSSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.87, ALogP 2.58, HBA 4, HBD 1, PSA 87.03, QED 0.72
Compound (SMILES): CCc1c[nH]c(-c2sc(N(c3cn[nH]c3)C3CC3)nc2C(N)=O)c1
InChIKey: DVFZZGKLODVJNJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 342.43, ALogP 2.82, HBA 5, HBD 3, PSA 103.69, QED 0.64
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(Cl)cc2Cl)ccc1C[C@H]1COC(=O)N1
InChIKey: SFFWPBBLDFXLFJ-HNNXBMFYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 409.27, ALogP 3.83, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): OC[C@H]1O[C@@H](c2n[nH]c(=S)n2-c2cc(Cl)ccc2OC(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@H]1O
InChIKey: PDBGKFQLIRIXRB-RBUQIHAASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of his-tagged N-terminal recombinant human Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 655.39, ALogP 4.07, HBA 11, HBD 4, PSA 143.47, QED 0.14
Compound (SMILES): CC(C)[C@H]1CN(C)CCN1Cc1cc(C(=O)Nc2cccc(C3([C@@H](F)c4nncn4C)CC(F)(F)C3)c2)nc(C2CC2)c1
InChIKey: ITOYFVXIFVKLPE-IZLXSDGUSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) ubiquitination by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 595.71, ALogP 5.49, HBA 7, HBD 1, PSA 79.18, QED 0.35
Compound (SMILES): FC(F)OC1=CC2=N[C@]3(C[C@H]4C[C@H]4c4c3ccnc4Cl)CN2C=C1C(F)(F)F
InChIKey: ZINKFHQIIQZRFH-CGMALJKESA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Inhibition of VEGF (unknown origin) by FRET based analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.76, ALogP 4.73, HBA 4, HBD 0, PSA 37.72, QED 0.52
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3cccc(F)c3)cn2)c1
InChIKey: JLVLZJRCZLNDKP-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 314.28, ALogP 2.08, HBA 6, HBD 1, PSA 90.13, QED 0.78
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)C(=O)NCCc1ccccc1)C(C)C
InChIKey: SXIRKNRHMNHFON-KMAVCZJNSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of Escherichia coli GlpG extracted from Escherichia coli C43(DE3) using KSp96 as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 654.77, ALogP -1.22, HBA 8, HBD 9, PSA 253.15, QED 0.04
Compound (SMILES): COc1cccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2C1CCN(c2c(C)cccc2C)CC1
InChIKey: ONKTXFDNNPZTSN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 509.57, ALogP 6.34, HBA 5, HBD 0, PSA 39.4, QED 0.32
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SGUUCNBNOATICX-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.51, ALogP 2.32, HBA 5, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): Cc1nc2sc3c(c2c(C)c1Br)NC(c1ccccc1C(F)(F)F)NC3=O
InChIKey: YYGLGILPTJOEOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by discoverX kinome scan assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 456.29, ALogP 5.55, HBA 4, HBD 2, PSA 54.02, QED 0.51
Compound (SMILES): C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
InChIKey: SDGXJVAQUZTADF-YUMWEXGASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 490.59, ALogP 3.26, HBA 8, HBD 1, PSA 111.66, QED 0.25
Compound (SMILES): CC/C(=C\C(C)c1ccccc1)CO
InChIKey: NNTVXWSMKXIYQP-FMIVXFBMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux in presence of 5 uM AITC by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 190.29, ALogP 3.12, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1
InChIKey: CFIRUVFMIWEUPK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 365.38, ALogP 5.13, HBA 3, HBD 2, PSA 49.94, QED 0.52
Compound (SMILES): C[C@](O)(CN1CCN(c2ccccc2C#N)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NREJNTXWQMOTOW-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 331.9 nM (pChEMBL 6.480000019073486)
Descriptors: MW 457.46, ALogP 2.96, HBA 6, HBD 2, PSA 103.39, QED 0.72
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)c4ccc([N+](=O)[O-])c(OCC(C)C)c4)ccc2C)C3)cn1
InChIKey: SHJBPDREBYBNRT-UMSFTDKQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 782.86, ALogP 7.21, HBA 10, HBD 4, PSA 200.61, QED 0.07
Compound (SMILES): CNC(=O)c1n[nH]c2ccc(NCc3cc(F)ccc3S(C)(=O)=O)cc12
InChIKey: XJQRVGQFRQTMFA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 376.41, ALogP 2.08, HBA 5, HBD 3, PSA 103.95, QED 0.59
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)NCC(C)OC)c3)nc2c1
InChIKey: ANOFSWIIEQJNKJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.29
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1Cl
InChIKey: KRWTZWUJASIORK-HAQNSBGRSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 301.45 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.88, ALogP 2.92, HBA 6, HBD 4, PSA 104.96, QED 0.64
Compound (SMILES): COc1cccc(F)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: CKWBMDPUPBWUGR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 537.52, ALogP 6.12, HBA 7, HBD 0, PSA 74.83, QED 0.24
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccc4c(ccn4C)c3)nc3ccccc23)cc1
InChIKey: LUGZEQVHYAYPSX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 393.49, ALogP 5.6, HBA 5, HBD 1, PSA 45.98, QED 0.43
Compound (SMILES): COc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c(cc(C(=O)O)n2C)c1C
InChIKey: ICPVSMXQLWSENN-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 756.73, ALogP 9.32, HBA 8, HBD 1, PSA 103.75, QED 0.15
Compound (SMILES): CN1CCC(C(=O)c2ccc(COc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)n3)c(F)c2)CC1
InChIKey: YEPLIVBFCZBCCN-LJAQVGFWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 655.77, ALogP 5.54, HBA 9, HBD 1, PSA 110.02, QED 0.21
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3cc(C(F)(F)F)ccc23)cc1
InChIKey: HDDNSIBNSXLDIM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 6192 nM (pChEMBL 5.210000038146973)
Descriptors: MW 514.57, ALogP 6.31, HBA 6, HBD 1, PSA 75.19, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2CCCCN2)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cccs2)c1
InChIKey: YPYZPSMKQJQUQT-NFQMXDRXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-RLRGG-AMC as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by plate reader assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.69, ALogP 5.7, HBA 6, HBD 3, PSA 88.05, QED 0.29
Compound (SMILES): CCc1cc2c(cc1-c1ccn(CCCN(C)C)n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: OIIPLUSQGIIGMV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by enzymatic assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 465.6, ALogP 5.29, HBA 5, HBD 1, PSA 77.71, QED 0.42
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2ccc(Cl)c3cn[nH]c23)ccc1-c1cccc(F)c1
InChIKey: JNYOQCIMBQODJA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 437.9, ALogP 5.69, HBA 3, HBD 1, PSA 58.22, QED 0.42
Compound (SMILES): Cc1cnn(C(C)C)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: MYMSZQPBOJUPIH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.57, ALogP 6.06, HBA 8, HBD 0, PSA 83.42, QED 0.26
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccccc3F)s2)=C(O)C1
InChIKey: LNOFVWYAPBAEOD-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 39070 nM (pChEMBL 4.409999847412109)
Descriptors: MW 468.59, ALogP 7.04, HBA 5, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc(C)c4ncccc4c3)CC2)s1
InChIKey: XDPJQIOLCUHNOH-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 404.54, ALogP 4.22, HBA 5, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2ccc(OC)c3cn[nH]c23)ccc1-c1cccc(F)c1
InChIKey: BJINCBLYAVLFJK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 433.48, ALogP 5.05, HBA 4, HBD 1, PSA 67.45, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)n2)cc1
InChIKey: NBJSXSMNLXOVGC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of recombinant mouse EGFR by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 451.94, ALogP 4.85, HBA 5, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1cccc(NC(=O)c2ccc(F)cc2)c1
InChIKey: IQDJIFKIBGKLBT-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501.63, ALogP 6.06, HBA 4, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): C=CCN(CCc1ccc(O)cc1)Cc1cccc(OCc2ccccc2)c1
InChIKey: LSJYPBOUOWWJIF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.5, ALogP 5.2, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CN(CC3CC3)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NEAJXBWLBCIGGL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 652.84, ALogP 4.82, HBA 8, HBD 2, PSA 104.6, QED 0.25
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DMISJRXNJRRGLZ-SANMLTNESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.61, ALogP 5.07, HBA 5, HBD 2, PSA 63.25, QED 0.32
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(CN2CCCC2)cc1
InChIKey: QUIAVPZNXWKBRS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 492.66, ALogP 5, HBA 4, HBD 3, PSA 94.3, QED 0.46
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCCCCCCC(=O)NO)cc1
InChIKey: JMGBOFILWHRFIT-CYVLTUHYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.5, ALogP 1.19, HBA 5, HBD 4, PSA 127.84, QED 0.14
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccc(C(C)(C)C)cc3)s2)=C(O)C1
InChIKey: NZZBERIZEYJXPE-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 506.71, ALogP 8.2, HBA 5, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): CCOc1ccccc1NC(=S)NNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: DUMAWJBKVVCZIC-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 481.58, ALogP 5.41, HBA 4, HBD 4, PSA 91.07, QED 0.2
Compound (SMILES): FC(F)Oc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: PQNSSDSGQCUIBQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 393.39, ALogP 5.62, HBA 5, HBD 1, PSA 60.18, QED 0.44
Compound (SMILES): CC(CCC[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: DDJFOUYTUFEYGH-DGVQMENUSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]-AMPA from AMPA in rat brain membrane preincubated for 15 mins followed by [3H]-AMPA addition and measured after 40 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.37, ALogP 1.28, HBA 4, HBD 4, PSA 123.93, QED 0.5
Compound (SMILES): CCCNC(=O)/C(=C/c1cccc(Br)c1)CS(=O)(=O)CCC#N
InChIKey: AETFVFVYNJQRRP-GXDHUFHOSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.31, ALogP 2.69, HBA 4, HBD 1, PSA 87.03, QED 0.68
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccccc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: XIVISZZZHWWOKC-LLVKDONJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.27, ALogP 5.25, HBA 3, HBD 3, PSA 73.99, QED 0.49
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC2C=CS(=O)(=O)C2)n[nH]1
InChIKey: RKAGMSWLTFKMPU-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.4, ALogP 1.52, HBA 5, HBD 2, PSA 101.15, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
InChIKey: BNQBBYRXNOFSMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 559.71, ALogP 3.56, HBA 6, HBD 3, PSA 146.87, QED 0.33
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CC[C@@H](C)C[C@@H]2c2ccccc2)c1
InChIKey: BXDAMBGXEPRHHY-RDTXWAMCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): C[C@H]1CNCC[C@@H]1NC(=O)C(F)(F)Oc1ccccc1
InChIKey: BKHDYNXKHVPUMA-JQWIXIFHSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at SSTR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cellular cAMP level incubated for 30 mins by HTRF analysis
Measurement: EC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 284.31, ALogP 1.77, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1c(Cl)cnc2sc3c(NC4CC(c5ccncc5)C4)ncnc3c12
InChIKey: ZVMQBJVYZWZOMY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.89, ALogP 4.95, HBA 6, HBD 1, PSA 63.59, QED 0.54
Compound (SMILES): CCN(CC)C(=O)COc1cc(C(C)C)ccc1C
InChIKey: YMUVDOUBCZRNBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 263.38, ALogP 3.37, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: CDOMZXDJQSLVRW-GATVXMMLSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 261.36, ALogP -0.24, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)CN4CCN(C)CC4)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: FYCQCPMFVPDYKE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 723.9, ALogP 3.24, HBA 11, HBD 2, PSA 137.7, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: JUMNTLZYFSQNKW-QOYZNECPSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Inhibition of EGFP-tagged human AhR expressed in HEK293 cells
Measurement: IC50 ~ 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 3894.61
Compound (SMILES): Cc1ccc(NC(=O)C2(NC(=O)Oc3ccccc3)CCCCC2)cc1Cl
InChIKey: FQALJGXBJDZGNK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 386.88, ALogP 5.08, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)c2n1
InChIKey: LYHJNDYWNOAVHB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.51, ALogP 4.7, HBA 9, HBD 0, PSA 100.61, QED 0.31
Compound (SMILES): N#Cc1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(C#N)c(C(=O)O)c4)cc3)cc2)cc1C(=O)O.[Cl-].[Cl-]
InChIKey: VHZWLMZPXABOKA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine serum Xanthine oxidase
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 476.49, ALogP 3.16, HBA 4, HBD 2, PSA 129.94, QED 0.39
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4[nH]c(C)nc4c3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: DXVWDCOHXAEMCI-DLBZAZTESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 461.53, ALogP 1.58, HBA 7, HBD 3, PSA 131.16, QED 0.38
Compound (SMILES): COCC(=O)NCC(Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: MFSWTADSYZHUKP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 456.59, ALogP 4.13, HBA 5, HBD 2, PSA 72.04, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC3=O
InChIKey: ABPXXZSEZHZFDW-UPRYYZOXSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1944.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: TUWPYQGVEGGDFL-NDEPHWFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 530.71, ALogP 5.95, HBA 5, HBD 3, PSA 92.35, QED 0.27
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CCCCC1
InChIKey: GQMBKLJXLHFAPE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 365.52, ALogP 5.97, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3ccc(Cl)cc3)cn2)c1
InChIKey: VYYGUQXTDBMAAP-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 330.73, ALogP 2.59, HBA 6, HBD 1, PSA 90.13, QED 0.77
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(OCCN)nc1
InChIKey: JBJZSRREPKULDQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 469.59, ALogP 3.14, HBA 6, HBD 4, PSA 139.2, QED 0.42
Compound (SMILES): C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(Br)cc2OCCN2CCOCC2)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: RXGGTUWEEAZYST-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 665.33, ALogP 5.12, HBA 10, HBD 2, PSA 151.59, QED 0.28
Compound (SMILES): Cc1ccc(C[C@@H](C[S+](C)[O-])n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: WPCBJKOUFHJQMG-YNBNEFOKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.61, ALogP 4.75, HBA 4, HBD 1, PSA 56.77, QED 0.42
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OCC(COC(=O)Nc3cccnc3)O5)cc(C)cc2n1
InChIKey: PICVDJPHPDLTLS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 550, ALogP 5.66, HBA 10, HBD 1, PSA 117.58, QED 0.3
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)[nH]n1
InChIKey: IGJZUXPWULHLAZ-KRXBUXKQSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.36, ALogP 2.38, HBA 4, HBD 2, PSA 91.92, QED 0.84
Compound (SMILES): Cc1nc2oc3c(N4CCCC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: IKJOYHHBAATPLB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.77, ALogP 3.64, HBA 5, HBD 0, PSA 55.05, QED 0.69
Compound (SMILES): COc1ncncc1C#CC1CCN(Cc2cnc(NC(C)=O)s2)CC1
InChIKey: CYWXVYUHUJXAQE-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 43.29 nM (pChEMBL 7.360000133514404)
Descriptors: MW 371.47, ALogP 2.16, HBA 7, HBD 1, PSA 80.24, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HGZJVQSIZLXIMU-SANMLTNESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 592.74, ALogP 5.15, HBA 9, HBD 3, PSA 136.47, QED 0.29
Compound (SMILES): CCC(C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1
InChIKey: LJHYCABROUGORR-ZYWPFBEMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 534.65, ALogP 3.91, HBA 9, HBD 0, PSA 117.73, QED 0.25
Compound (SMILES): CCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: ZHXPPQIQAUQDQP-NYJIBPJDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as D-glucose release by colorimetric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): O=c1nc(NCc2ccc3c(c2)OCO3)[nH]c2c1CN(Cc1ccc(Cl)c(Cl)c1)CC2
InChIKey: KNKBVBUBPOZDIS-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.33, ALogP 3.98, HBA 6, HBD 2, PSA 79.48, QED 0.6
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc3c4c2C(F)CC4(O)C(F)(F)S3(=O)=O)c1
InChIKey: FBIOBIQMACZVQD-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha (unknown origin)
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 399.32, ALogP 3.47, HBA 5, HBD 1, PSA 87.39, QED 0.78
Compound (SMILES): Cn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ccc(CNC(C(=O)O)C(=O)O)cc21
InChIKey: NRMZEOLHGHJRSX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 522.95, ALogP 4.04, HBA 8, HBD 4, PSA 134.94, QED 0.25
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIKey: RGXIZGYNKRINNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 523.66, ALogP 4.99, HBA 6, HBD 1, PSA 85.13, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3F)cccc2cc1OC
InChIKey: RDOUYNQAILJAAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 517.8 nM (pChEMBL 6.289999961853027)
Descriptors: MW 553.62, ALogP 7.59, HBA 6, HBD 2, PSA 89.55, QED 0.19
Compound (SMILES): Cn1c2c(c3ccccc31)CN(Cc1ccc(C(=O)NO)cc1)CC2
InChIKey: SXTPHHABAUPJKF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis-tagged full-length recombinant human HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.86, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(-c4cccnc4)on3)cc2)c1
InChIKey: VDNKSXONNVYKPI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 328.38, ALogP 4.41, HBA 5, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): CC(CO)CC(C)c1ccccc1
InChIKey: SXGYZCMGVZKIPJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux in presence of 5 uM AITC by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 178.28, ALogP 2.81, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cn(C)nc2C)CC1
InChIKey: ORKIFPALZJFFDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 374.47, ALogP 1.65, HBA 7, HBD 0, PSA 85.39, QED 0.7
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2ccn[nH]2)c1
InChIKey: LNQQKICDVHLWAQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 1.81, HBA 4, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): COc1cnccc1-n1cc(N(c2nc(C(N)=O)c(-c3cc(C(C)=O)c[nH]3)s2)C2CC2)cn1
InChIKey: FHTCHCUICJOIGJ-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 463.52, ALogP 3.33, HBA 9, HBD 2, PSA 132.02, QED 0.38
Compound (SMILES): O=C(O)[C@@H](Cn1c2ccc(Cl)cc2c2cc(Cl)cc(Cl)c21)N1C(=O)c2ccccc2C1=O
InChIKey: YEBBNJGBFNBLTF-LJQANCHMSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Binding affinity to human DNMT1 expressed in Escherichia coli assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 487.73, ALogP 5.5, HBA 4, HBD 1, PSA 79.61, QED 0.39