lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(Cn2nnnc2C(c2cccnc2)N2CCNCC2)cc1
InChIKey: JSERPLUABIILRN-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Negative allosteric modulation of EAAT1 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 335.42, ALogP 1.11, HBA 7, HBD 1, PSA 71.76, QED 0.75
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3cccc(Br)c3)c2)Oc2cc(O)ccc21
InChIKey: OJJXIEOGLJSBBW-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using benzylamine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.26, ALogP 5.35, HBA 4, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): Cc1cc2n(n1)C1(CCN(C(=O)c3cccc(F)c3)CC1)CC(=O)N2CC1CC1
InChIKey: FABJNSZIAFHVDW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human Kappa-opioid receptor expressed in CHO cell membrane assessed as inhibition of [3H]-U69593 binding to KOR by measuring inhibition constant after 60 mins by radioligand binding assay
Measurement: Ki = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 396.47, ALogP 3.11, HBA 4, HBD 0, PSA 58.44, QED 0.8
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(C)CNC(=O)O3)c2)nc(C2CC2)n1
InChIKey: GNDVMQABSPDLHM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 2.87, HBA 5, HBD 2, PSA 93.21, QED 0.88
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC(=O)C3CCCC3)s2)c1
InChIKey: JQQFFQYRYLLUJX-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 516.71, ALogP 5.4, HBA 5, HBD 4, PSA 82.26, QED 0.31
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCOCCO)C1c1cccc(O)c1)c1cccs1
InChIKey: UMMVHEVCQAOGLJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 2.04, HBA 7, HBD 3, PSA 107.3, QED 0.47
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CN(CC(F)F)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: KFCJLHKSVPUMBO-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 662.78, ALogP 4.68, HBA 8, HBD 2, PSA 104.6, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: PEHUVHMWDYSQTA-TUCVKSJXSA-N
Target: Inducible T-cell costimulator (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6W8
Assay: Binding affinity to ICOS (unknown origin) assessed as dissociation constant
Measurement: Kd = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 1981.38
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: ZUHQOLLTRXGOBT-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 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 337.34, ALogP 3.63, HBA 4, HBD 1, PSA 88.47, QED 0.57
Compound (SMILES): O=C(NNC(=S)Nc1cccc(Br)c1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: IYMNFQNIPSVOHU-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 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 516.42, ALogP 5.78, HBA 3, HBD 4, PSA 81.84, QED 0.18
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)ccc1-n1cc(O)c(=O)c(C(=O)O)c1
InChIKey: ISXQKXSPTAKUQE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 444.45, ALogP 1.83, HBA 7, HBD 3, PSA 135.66, QED 0.56
Compound (SMILES): CCC(=O)N1CCN(c2ccc(-c3n[nH]c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cn2)CC1
InChIKey: GLZNCFDNVKZJNN-MRXNPFEDSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 525.44, ALogP 5.53, HBA 6, HBD 1, PSA 87.24, QED 0.36
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(-n3nccn3)cc2)c1
InChIKey: JNSHSGXVIAKESW-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 443.58, ALogP 4.85, HBA 6, HBD 0, PSA 63.91, QED 0.44
Compound (SMILES): O=C1[C@H](c2ccc3c(c2)OCO3)[C@@H](c2ccc(F)cc2)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: CGVKNJMFMGKBIW-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 14.17 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): C/C(=C/C/C=C(\C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: DDAJBUQQWFXHDM-UUYKTWPLSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Displacement of [3H]-kainic acid from GluR6 (unknown origin) expressed in Sf9 cells membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 311.33, ALogP 1.12, HBA 4, HBD 4, PSA 123.93, QED 0.41
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(-c4cccs4)on3)cc2)c1
InChIKey: VEJFBFZLBBRYQB-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 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 333.42, ALogP 5.08, HBA 5, HBD 1, PSA 50.95, QED 0.55
Compound (SMILES): Cc1cc(-c2cn(C)nc2C(F)(F)F)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: SPUIUEQYIVQSAT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.47, ALogP 3.35, HBA 10, HBD 1, PSA 104.68, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)COc2cc(=O)n(C)c3ccccc23)c(Br)c1
InChIKey: ZFWMERCIOQAFQV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 5996 nM (pChEMBL 5.21999979019165)
Descriptors: MW 401.26, ALogP 3.63, HBA 4, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): CNC(=O)c1n[nH]c2ccc(NCc3cc(F)ccc3OC3CCOCC3)cc12
InChIKey: ZDMHXTUPOVNHMX-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 398.44, ALogP 3.23, HBA 5, HBD 3, PSA 88.27, QED 0.59
Compound (SMILES): COCCNc1cc(-c2ccc3c(c2)-c2ccc(O[C@@H](C)C(N)=O)cc2OC3)ncn1
InChIKey: MVBWQKMBSRNPCV-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 161.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 420.47, ALogP 3.01, HBA 7, HBD 2, PSA 108.59, QED 0.54
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Oc2ccccc2)cc1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: UEYFWQIQOBKNGJ-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 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 529.63, ALogP 6.81, HBA 4, HBD 4, PSA 91.07, QED 0.14
Compound (SMILES): CCN(CCCNC(=O)c1ccc(-c2cccc(F)c2)s1)Cc1ccccc1
InChIKey: AAYCXWSRBHXHEA-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 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 396.53, ALogP 5.2, HBA 3, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCCO
InChIKey: WFUCJTKVCAKZNK-RUZDIDTESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 560.7, ALogP 3.69, HBA 6, HBD 4, PSA 122.82, QED 0.28
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2scnc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: IAKZICMRPUBHTQ-OAHLLOKOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 461.02, ALogP 3.14, HBA 10, HBD 3, PSA 132.86, QED 0.54
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc2ccccc2c1)C(=O)NC1CC1
InChIKey: AMQJQQBFEKWEJK-QGOAFFKASA-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 368.46, ALogP 2.83, HBA 4, HBD 1, PSA 87.03, QED 0.76
Compound (SMILES): CC(C)=CCC/C(C)=C/CCn1cc(CC(N)(P(=O)(O)O)P(=O)(O)O)nn1
InChIKey: RKPZHWPMABLVOR-MDWZMJQESA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGDPS (unknown origin) using uRAP1a as substrate in RPMI-8226 cells assessed as disruption of geranylgeranylation by measuring unmodified Rap1a incubated for 48 hrs by immunoblot analysis
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 422.36, ALogP 1.87, HBA 6, HBD 5, PSA 171.79, QED 0.28
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2sccc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: BMFLMXUPFWKERE-MRXNPFEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 460.03, ALogP 3.74, HBA 9, HBD 3, PSA 119.97, QED 0.54
Compound (SMILES): Cn1cc(Cn2cc(C(F)(F)F)cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c2=O)nn1
InChIKey: WSNUUWANFMECFW-GUJKFWMDSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.5, ALogP 3.56, HBA 8, HBD 0, PSA 83.42, QED 0.43
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(C(=O)NC)c1
InChIKey: HOSHCEMMOQVGAX-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.52, ALogP 4.26, HBA 4, HBD 2, PSA 87.32, QED 0.45
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12
InChIKey: PRBWKAHBBPZNNA-FEWHJMLNSA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 410.6, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(NC(=O)c3cc(-n4ccnc4C)cc(C(F)(F)F)c3)cc2C)no1
InChIKey: WSUMYGRGJVFXLF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.45, ALogP 5.31, HBA 6, HBD 2, PSA 102.05, QED 0.4
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DZMFLSJHKOEKMY-DEOSSOPVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 449.6, ALogP 4.18, HBA 6, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): O[C@@H]1CCc2c(Oc3cc(F)cc(F)c3)ncnc21
InChIKey: BQAHEJFAQOZZKQ-LLVKDONJSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha (unknown origin)
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 264.23, ALogP 2.53, HBA 4, HBD 1, PSA 55.24, QED 0.91
Compound (SMILES): O=C(Nc1cccc(-n2ccc(-c3ccccc3)n2)c1)C1=NN(c2ccc(Cl)cc2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(O)c1
InChIKey: MMVJKWGROZJXQD-UVNLRBHVSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 685.57, ALogP 8, HBA 7, HBD 3, PSA 111.85, QED 0.16
Compound (SMILES): O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: BUWNIFLXDQDUPP-UIOOFZCWSA-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 DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 8350.53 nM (pChEMBL 5.079999923706055)
Descriptors: MW 533.03, ALogP 3.18, HBA 4, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(C)c(O)c(C)c3O[C@@H]21
InChIKey: NWLULZNUCXRIGV-AOIWGVFYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 362.38, ALogP 1.86, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): O=C1N[C@@H](Cc2cc(Cl)ccc2F)C(=O)N1c1cncc(F)c1
InChIKey: MMROTVDTGZNSHR-ZDUSSCGKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using MCA-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys(Dnp)-LsyNH2-trifluoroacetate salt as substrate in presence of DTT by FRET assay
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 337.71, ALogP 2.68, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NHKJHUKHIYXMMF-SANMLTNESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 502.66, ALogP 5.17, HBA 5, HBD 3, PSA 92.35, QED 0.35
Compound (SMILES): N=C(N)Nc1ncc(CN2C(=O)c3ccccc3C2C(=O)N(Cc2ccc(F)cc2)C2CC2)s1
InChIKey: VMXBMYZXFYLGIA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 478.55, ALogP 3.48, HBA 5, HBD 3, PSA 115.41, QED 0.36
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)N(C/C=C/S(C)(=O)=O)Cc2ccccc2)on1
InChIKey: PEUZIQPDGURBOS-OQLLNIDSSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.52, ALogP 3.94, HBA 6, HBD 0, PSA 89.71, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2C(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@H]1O
InChIKey: GEEPFSUHHUJJJQ-YNUHATHGSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 651.77, ALogP 3.63, HBA 10, HBD 3, PSA 131.34, QED 0.22
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)CSC23CC4CC(CC(C4)C2)C3)[C@H]1O
InChIKey: GVBJRZGRZWBVKZ-ODUMNJGYSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of human N-terminal His-tagged Puromycin-sensitive aminopeptidase extracted from Escherichia coli BL21 STAR (DE3) using alanine-4-methoxy-2-naphthylamide as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 531.68, ALogP 0.66, HBA 11, HBD 4, PSA 151.65, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UDKWXFFSYFRRSL-LJAQVGFWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 544.74, ALogP 6.34, HBA 5, HBD 3, PSA 92.35, QED 0.23
Compound (SMILES): O=C1NC(=O)C(=CNc2ccc(Br)cc2)C(=O)N1
InChIKey: PTESBOTUPOVSLT-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.11, ALogP 1.11, HBA 4, HBD 3, PSA 87.3, QED 0.56
Compound (SMILES): [O-]/[N+](=C\c1ccc2cccc(O)c2n1)Cc1ccccc1
InChIKey: SHXQVJVENHOUOF-UNOMPAQXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate by incubated for 75 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 3.07, HBA 3, HBD 1, PSA 59.19, QED 0.35
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(C(F)(F)F)nc3)CC2)s1
InChIKey: IXYFAZUDXPERCX-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 = 8.73 nM (pChEMBL 8.0600004196167)
Descriptors: MW 409.44, ALogP 3.17, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): Cc1c[nH]c2cc(C(=O)N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)ccc12
InChIKey: CVUMDEHEOWWSFZ-RUDMXATFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.35, ALogP 4.24, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc(Cc2c(C)nc3ncnn3c2N(C)C)c1
InChIKey: QWQIQPIHCBTKIX-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 324.39, ALogP 2.05, HBA 6, HBD 1, PSA 75.42, QED 0.79
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccccc1
InChIKey: DKDFMXNVGSIHJJ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of N-terminal human recombinant Ecto-5'-nucleotidase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 282.32, ALogP 3.52, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc[n+](Cc3ccc(Br)cc3)c1)C2=O.[Br-]
InChIKey: YVCUMECKDXTOHI-UNUAAEKOSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 435.34, ALogP 5.01, HBA 2, HBD 0, PSA 30.18, QED 0.43
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccn4nccc4c3)CC2)s1
InChIKey: HNGCFCGIQHMUER-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 = 49.15 nM (pChEMBL 7.309999942779541)
Descriptors: MW 379.49, ALogP 3.01, HBA 6, HBD 1, PSA 62.53, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2ccccc2)n1
InChIKey: QTAWFIOFVDTWOX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 531.62, ALogP 6.82, HBA 6, HBD 5, PSA 128.34, QED 0.16
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2ccc(C(F)(F)F)cc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: GJJQUHQSJVEHNN-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 522, ALogP 4.7, HBA 8, HBD 3, PSA 119.97, QED 0.45
Compound (SMILES): CCCCC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2cscn2)NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CC(CC)CC)N(C)C1=O
InChIKey: GIDRLHRXJFUPCX-DCMWNUTASA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1138.46
Compound (SMILES): Cc1c(/N=C/c2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: CMBFNJSNCGNIDC-LQKURTRISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 545.65, ALogP 4.5, HBA 9, HBD 1, PSA 115.42, QED 0.32
Compound (SMILES): NC(Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccccc2C1
InChIKey: JFWNERIMAUEHNN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by SAMDI high throughput mass spectrometry
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.23, ALogP 3.41, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1O[C@H]1CCNC1
InChIKey: OSWCMMCAVFTCGC-KGLIPLIRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 431.46, ALogP 5.23, HBA 5, HBD 2, PSA 55.41, QED 0.54
Compound (SMILES): Cc1cn2ncnc2cc1C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: QNBLKXLWGHDUIF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.49, ALogP 2.54, HBA 6, HBD 0, PSA 76.8, QED 0.68
Compound (SMILES): Cc1ccc(C(C)C)cc1OCc1cn(CCCCCOc2cc(=O)oc3ccccc23)nn1
InChIKey: PIIYDTAOOHVNAQ-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 = 37360 nM (pChEMBL 4.429999828338623)
Descriptors: MW 461.56, ALogP 5.64, HBA 7, HBD 0, PSA 79.38, QED 0.21
Compound (SMILES): CCC(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1C
InChIKey: QJPGMDHDJXBWMY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 464.59, ALogP 4.99, HBA 4, HBD 2, PSA 92.34, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: ZGJCDWNULSEOPE-LKQQRHFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 644.6
Compound (SMILES): COc1ncc(-c2cc(OCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1F
InChIKey: WKCMKCYOTNSPEK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 461.5, ALogP 4.53, HBA 7, HBD 2, PSA 112.25, QED 0.29
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc4c(cn3)NCCC4)CC2)s1
InChIKey: QJMSJAICRGEYTH-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 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 395.53, ALogP 3.12, HBA 6, HBD 2, PSA 70.15, QED 0.78
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(CCN2CCCCC2)cc1
InChIKey: KZSVNOBORLSDPC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 520.72, ALogP 5.43, HBA 4, HBD 3, PSA 94.3, QED 0.39
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(/C=C/C(=O)NO)cc1
InChIKey: XXTLNJCUXJYBCH-KWUPLBGHSA-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 = 35.78 nM (pChEMBL 7.449999809265137)
Descriptors: MW 301.3, ALogP 0.13, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: CFKLRZPAONERNA-QPJJXVBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 530, ALogP 6.18, HBA 6, HBD 1, PSA 70.59, QED 0.27
Compound (SMILES): CN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1ccc(Cl)cc1
InChIKey: HONFGQBYCOWYPJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 372.88, ALogP 3.94, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CCCN1CCC(Nc2cc(C#N)nc3cc(OCCCN4CCCC4)c(OC)cc23)CC1
InChIKey: VDFCTSUFEJCENU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 451.62, ALogP 4.27, HBA 7, HBD 1, PSA 73.65, QED 0.54
Compound (SMILES): Cc1ccc(C[C@@H](C(=O)N2CC(C#N)C2)n2c(=N)n(C(C)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: TWXWHUOBHOUKMQ-WNWQKLGWSA-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 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 477.61, ALogP 4.91, HBA 5, HBD 1, PSA 77.81, QED 0.43
Compound (SMILES): Cc1nc2ncnn2c2c1Cc1ccccc1N2
InChIKey: DUXYYJQFHATVAM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.27, ALogP 2.08, HBA 5, HBD 1, PSA 55.11, QED 0.51
Compound (SMILES): CCCNC(=O)COc1cc(C(C)C)ccc1C
InChIKey: PHFGOIZLVOOKJI-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 249.35, ALogP 3.02, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Cn1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)c1=S
InChIKey: DTNXVYSHNSOFNS-YNUHATHGSA-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 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 697.87, ALogP 4.31, HBA 11, HBD 3, PSA 123.38, QED 0.16
Compound (SMILES): Cc1nn(C(C)c2nn(-c3ccccc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: LAINYAJRLYEUAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.88, ALogP 4.32, HBA 7, HBD 1, PSA 87.44, QED 0.48
Compound (SMILES): CO[C@@]1(C(=O)N/C=C/c2ccc(O)cc2)O[C@](O)(C(=O)N/C=C/c2ccc(O)cc2)[C@@H](c2ccc(O)c(O)c2)[C@@H]1c1ccc(O)c(O)c1
InChIKey: DELAPULINUMFDP-SMYIZNIWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 656.64, ALogP 3.42, HBA 11, HBD 9, PSA 218.27, QED 0.12
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)CCCN4)CC2)s1
InChIKey: QBFCYDPGASTWQU-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 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 394.54, ALogP 3.72, HBA 5, HBD 2, PSA 57.26, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CHMQWZIDBMILCP-HKBQPEDESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 631.82, ALogP 6.41, HBA 7, HBD 4, PSA 130.68, QED 0.14
Compound (SMILES): CC(C)c1ccc(CC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1F
InChIKey: RIGJXYUBWNRDGE-UHFFFAOYSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 376.86, ALogP 3.28, HBA 4, HBD 0, PSA 49.33, QED 0.82
Compound (SMILES): CCCc1ccc(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: SDMPALAVDHMTRL-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 388.94, ALogP 3.85, HBA 4, HBD 1, PSA 35.94, QED 0.74
Compound (SMILES): CCCCCN(C/C=C/S(C)(=O)=O)C(=O)c1cc(-c2ccccc2OCC)no1
InChIKey: QTTWQNNZVKQATQ-XNTDXEJSSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.53, ALogP 3.93, HBA 6, HBD 0, PSA 89.71, QED 0.51
Compound (SMILES): CCc1ccc(-n2c(CBr)nc3c(sc(=S)n3-c3cccc(Cl)c3)c2=O)cc1
InChIKey: DWKXHSDOKAQVDP-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 492.85, ALogP 6.08, HBA 6, HBD 0, PSA 39.82, QED 0.26
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccc(S(C)(=O)=O)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: JORUXLYCUVUWTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 481.97, ALogP 3.72, HBA 9, HBD 1, PSA 121.58, QED 0.41
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)[C@@H](O)C(C)C)cc3C)ccnc2[nH]1
InChIKey: AAEXNZWDGYJFNW-MOPGFXCFSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 366.47, ALogP 3.13, HBA 4, HBD 4, PSA 104.03, QED 0.56
Compound (SMILES): CNc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1cnccc1N1CCC(N)CC1
InChIKey: YVBRATALIOPVTQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) incubated for 15 mins in presence of 33P-ATP by Topcount scintillation counting method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 488.47, ALogP 3.05, HBA 9, HBD 3, PSA 131.18, QED 0.48
Compound (SMILES): C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc([C@]5(C6CC6)CCNC(=O)O5)c4)c(=O)n3c2)C1
InChIKey: UFYSXVVCYZMHCI-MRDQGFSESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 529.56, ALogP 4.47, HBA 7, HBD 1, PSA 80.87, QED 0.53
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: APDUDHYPFAMPGN-UWVGGRQHSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT by spectrophotometry
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494.34, ALogP -1.39, HBA 9, HBD 6, PSA 234.19, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1c2cccc[n+]2CC(=O)N1c1cccc(Cl)c1
InChIKey: VNNJBPRQPQNMNI-UHFFFAOYSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 413.28, ALogP 4.01, HBA 2, HBD 1, PSA 53.29, QED 0.66
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccccc3OCC3CC3)c2[nH]1
InChIKey: YUARJLHFFKZHAI-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 484.62, ALogP 2.79, HBA 6, HBD 1, PSA 87.64, QED 0.56
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(Nc4ncnc5ccccc45)c3c2)c1
InChIKey: XNDKYUXMARUHPY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 387.39, ALogP 5.12, HBA 4, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): CC(C)(C)Oc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC(C)(C)C)cc2)cc1
InChIKey: RTOCTWKJEOCEFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.51, ALogP 5.99, HBA 5, HBD 1, PSA 81.79, QED 0.52
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(n3)CCCN4)CC2)s1
InChIKey: JFAGLGCDMPPTBY-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 = 4.63 nM (pChEMBL 8.329999923706055)
Descriptors: MW 395.53, ALogP 3.12, HBA 6, HBD 2, PSA 70.15, QED 0.78
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3nccc(C(F)(F)F)n3)CC2)s1
InChIKey: OMPSHOFMJAKGRL-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 = 33.04 nM (pChEMBL 7.480000019073486)
Descriptors: MW 409.44, ALogP 3.17, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): c1ccc(-c2cnc3c(-c4ccncc4)coc3c2)cc1
InChIKey: OUCMFAIBZKUGQC-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 272.31, ALogP 4.56, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): CCCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(F)cc4)cc3F)ncnc2cc1OC
InChIKey: QDHDQBGDPDPWIV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.59, ALogP 6.8, HBA 6, HBD 2, PSA 102.44, QED 0.2
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](NC(=O)[C@H](CSC23CC4CC(CC(C4)C2)C3)NC(=O)OC(C)(C)C)[C@H]1O
InChIKey: PNXKAISZZIBAHY-INITUWMMSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of human N-terminal His-tagged Puromycin-sensitive aminopeptidase extracted from Escherichia coli BL21 STAR (DE3) using alanine-4-methoxy-2-naphthylamide as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 650.25, ALogP 3.47, HBA 11, HBD 3, PSA 143.73, QED 0.35
Compound (SMILES): COc1cc(/C=C/c2cccc(NC(=O)NCC(C)C)c2)cc(OC)c1
InChIKey: DVCCYCRAZUCMHO-CMDGGOBGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 44.51 nM (pChEMBL 7.349999904632568)
Descriptors: MW 354.45, ALogP 4.65, HBA 3, HBD 2, PSA 59.59, QED 0.71
Compound (SMILES): COc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: BGWAFFAWXLVPSF-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 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 357.41, ALogP 5.02, HBA 5, HBD 1, PSA 60.18, QED 0.52
Compound (SMILES): CCCCNC(=S)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: BLYFBULOQVKIJB-NRFQWKTPSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human NEU1 expressed in HEK293 cells using 4-MUNANA as substrate preincubated with compound for 0.25 hrs followed by substrate addition and measured after 0.5 hrs by fluorescence based analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 405.47, ALogP -1.79, HBA 7, HBD 7, PSA 160.38, QED 0.17
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3c(c2)CCC(=O)N3)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIKey: JMRXVIUGAQNXOF-ORAYPTAESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 435.48, ALogP 2, HBA 5, HBD 3, PSA 134.49, QED 0.63
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)Nc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)c1=O
InChIKey: SXAGUFHJRHARSG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 446.89, ALogP 4.25, HBA 5, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
InChIKey: WGNWEPPRWQKSKI-AIEDFZFUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 MPro assessed as inhibition constant by FRET assay
Measurement: Ki = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 489.5, ALogP 1.07, HBA 6, HBD 3, PSA 140.63, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IEPWYIMUGOQVAJ-LJAQVGFWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 634.82, ALogP 6.32, HBA 9, HBD 3, PSA 136.47, QED 0.2