lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5cccc(S(C)(=O)=O)c5)coc4c3)cc2)CC1
InChIKey: TVBMZULNXYBJLL-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 447.56, ALogP 4.32, HBA 6, HBD 0, PSA 66.65, QED 0.46
Compound (SMILES): O=C(O)C1CCN(c2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)CC1
InChIKey: KNHBFERYKKGJQE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 373.42, ALogP 3.47, HBA 5, HBD 2, PSA 95, QED 0.57
Compound (SMILES): CC(c1ccccc1)c1coc2cc(-c3ccc(N4CCN(C)CC4)cc3)cnc12
InChIKey: BAFVWPJWJOEATK-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 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 397.52, ALogP 5.4, HBA 4, HBD 0, PSA 32.51, QED 0.46
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: PZIQRTRBAXBGJR-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 assessed as inhibition constant incubated for 120 mins by Lineweaver-burk plot analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 561.57, ALogP 5.65, HBA 9, HBD 0, PSA 100.61, QED 0.25
Compound (SMILES): COC(=O)c1ccc(-n2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: AICMSLWSTQWKFP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 352.39, ALogP 3.86, HBA 6, HBD 2, PSA 84.58, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: TWTLNZKCLALQCX-YTTGMZPUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 645.85, ALogP 6.8, HBA 7, HBD 4, PSA 130.68, QED 0.13
Compound (SMILES): CCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1
InChIKey: SANTZUMQHHSQMN-QHCPKHFHSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Binding affinity to G9a (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 522.69, ALogP 4.88, HBA 5, HBD 3, PSA 103.53, QED 0.44
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccc([N+](=O)[O-])cc1
InChIKey: QRMHVLWWBVFZGA-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.33, ALogP 2, HBA 7, HBD 0, PSA 89.46, QED 0.54
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1ncc[nH]1
InChIKey: MPSZWZSOPBDXOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 3.22, HBA 6, HBD 2, PSA 91.59, QED 0.44
Compound (SMILES): Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ncccc3[C@H]4N)cn2)c1Cl
InChIKey: GKGIGIUNYOFYHZ-LJQANCHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to SHP2 (unknown origin) by SPR analysis
Measurement: Kd = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 439.98, ALogP 3.5, HBA 8, HBD 2, PSA 106.84, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCN1CCOCC1
InChIKey: OVXMNDOTMGIEPI-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 618.93, ALogP 6.52, HBA 6, HBD 3, PSA 91.93, QED 0.09
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1C[C@H]1COC(=O)N1
InChIKey: BEEVZOWEVHDEIF-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 374.82, ALogP 3.18, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): N=C(N)Nc1ncc(CN2C(=O)c3cc(F)ccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: WCAILBPALGCSKN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.48, ALogP 2.74, HBA 5, HBD 4, PSA 124.2, QED 0.34
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCOCC1
InChIKey: CFMYKRWFDVCYRR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 2.9, HBA 9, HBD 1, PSA 95.77, QED 0.56
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)Nc2cccc(C(=O)NO)c2)cc1
InChIKey: XHFDRGGRJVUQHX-SXGWCWSVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 500.09 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.39, ALogP 0.99, HBA 5, HBD 4, PSA 127.84, QED 0.35
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4[nH]c(=O)n5Cc4ccccc4)CC3)c2c1
InChIKey: QBMOFVMIJKFHPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibition of 5-HT reuptake incubated for 5 mins by fluorescent based microbeta2 scintillation counter analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 490.61, ALogP 4.49, HBA 5, HBD 2, PSA 83.85, QED 0.35
Compound (SMILES): Cc1nc2ncnn2c(N(C)Cc2ccccc2)c1Cc1cccc(N)c1
InChIKey: MQGPDBVBZXRMRW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.45, ALogP 3.24, HBA 6, HBD 1, PSA 72.34, QED 0.55
Compound (SMILES): Fc1ccc(OCC(F)F)c(CNc2ccc3[nH]nc(-n4ccnn4)c3c2)c1
InChIKey: CGCAUJNXCRBIGQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.35, ALogP 3.54, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(CN4CCOCC4)cc(=O)oc3c2)cc1
InChIKey: DTIZVTGOGWVWFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.48, ALogP 1.85, HBA 7, HBD 1, PSA 112.07, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: VDGOJCOKDCFPQW-SCDXLKQMSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 4901.69
Compound (SMILES): CN1CCN(C(c2ccc(C#N)cc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: IIZQTEZRZWMQSH-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Positive allosteric modulation of EAAT2 (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: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 373.46, ALogP 1.93, HBA 7, HBD 0, PSA 73.87, QED 0.68
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1cccc(F)c1
InChIKey: UEVXURQPTLAWMO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Agonist activity at human CXCR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.5, ALogP 4.81, HBA 3, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): Cc1nc2sc3c(NC4CC(F)(F)C4)nncc3c2c(C)c1Cl.Cl
InChIKey: OMXLBQVIZVXLAS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 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 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.81, ALogP 4.72, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): C[C@H](c1cnn(C)c1)n1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
InChIKey: QRNMXYQPWPALPI-BFIDETRKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b in CD3/CD28-stimulated human T cells assessed as increase in PLC-gamma1 phosphorylation at Tyr783 preincubated for 15 mins followed by CD3/CD28 stimulation measured after 1 hr by Western blot analysis
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 496.54, ALogP 4.72, HBA 7, HBD 0, PSA 70.53, QED 0.4
Compound (SMILES): COCCOC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: QHIRUCBYVSQJSM-VWLOTQADSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 443.59, ALogP 5.03, HBA 5, HBD 1, PSA 52.17, QED 0.35
Compound (SMILES): COc1cccc2c1C(=O)N(Cc1cnc(NC(=N)N)s1)C2C(=O)NCc1ccc(F)cc1
InChIKey: QWJQJGPOADTGRP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.51, ALogP 2.61, HBA 6, HBD 4, PSA 133.43, QED 0.31
Compound (SMILES): CNC(=O)c1ncn2c1CC[C@H](c1c(F)ccc(NS(=O)(=O)c3cc(F)cnc3OC)c1F)C2
InChIKey: CTXYAZOQOMRXDG-NSHDSACASA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Activation of GCN2 in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by halofuginone addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.48, ALogP 2.59, HBA 7, HBD 2, PSA 115.21, QED 0.54
Compound (SMILES): COc1cc(S(=O)(=O)CF)c(OC)cc1CCN.Cl
InChIKey: PRLTXVZXAQTGGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 277.32, ALogP 0.91, HBA 5, HBD 1, PSA 78.62, QED 0.84
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(-c2ccccc2)c1
InChIKey: IXHMEXBGLMRQBW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.43, ALogP 3.76, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(NC(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: JHTIZCNQXPOGJW-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal FLAG-tagged recombinant human HDAC10 (2 to 631 residues) expressed in baculovirus infected 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 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 440.5, ALogP 4.4, HBA 4, HBD 3, PSA 86.6, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1cc2ccccc2oc1=O
InChIKey: TVTIXYCYMBPAFW-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.74, ALogP 4.34, HBA 3, HBD 0, PSA 47.28, QED 0.41
Compound (SMILES): Fc1ccc(OCC(F)F)c(CNc2ccc3[nH]nc(-n4cncn4)c3c2)c1
InChIKey: RSRCBHDMPNBSTN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 388.35, ALogP 3.54, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): O=C(SCC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
InChIKey: FBBBFEAWYMKPLS-NSOVKSMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 595.76, ALogP 4.21, HBA 7, HBD 2, PSA 114.04, QED 0.36
Compound (SMILES): CC(=O)c1cc(-c2coc3cc(-c4ccc(N5CCN(C)CC5)cc4)cnc23)ccn1
InChIKey: VMLFWTDHYNRGTR-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 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 412.49, ALogP 4.51, HBA 6, HBD 0, PSA 62.47, QED 0.46
Compound (SMILES): CCn1cc(-c2cccc(C)c2)c(=O)c2c(Nc3ccc(Oc4ncnc5cc(OC)c(OC)cc45)c(F)c3)nccc21
InChIKey: LGFIHCKPCBQABH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 577.62, ALogP 7.03, HBA 9, HBD 1, PSA 100.39, QED 0.21
Compound (SMILES): CN(C)c1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1
InChIKey: AKFCFEYAQGAVDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.56, ALogP 2.17, HBA 9, HBD 3, PSA 162.3, QED 0.34
Compound (SMILES): CN1CCN(C(c2ccc(F)nc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: SVHKGQDQDUUSAE-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Positive allosteric modulation of EAAT2 (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: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 381.46, ALogP 1.79, HBA 7, HBD 0, PSA 62.97, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: KPJVSWMSLFZHBU-NLHRSOKXSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity to N-terminal peptide SR3 of C5aR1 (1 to 28 residues)(unknown origin) assessed as dissociation constant by fluorescence based analysis
Measurement: Kd = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 3739.16
Compound (SMILES): COc1nc(NC(=O)Cc2ccc(Cl)cc2)ccc1C[C@H]1COC(=O)N1
InChIKey: JLGYDCNWRDGBRF-AWEZNQCLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.81, ALogP 2.58, HBA 5, HBD 2, PSA 89.55, QED 0.81
Compound (SMILES): O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1nncc1-c1ccccn1
InChIKey: NMIJKQHSLJULBS-FWDPORAESA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-KA from rat GluK3
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 317.31, ALogP 0.03, HBA 7, HBD 3, PSA 130.23, QED 0.7
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: PQTRLQYQKZCGMI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.41, ALogP 5.02, HBA 5, HBD 1, PSA 60.18, QED 0.52
Compound (SMILES): CCCCN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1ccccc1
InChIKey: LCJBGROSCNMSRV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Agonist activity at human CXCR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.6, ALogP 5.84, HBA 3, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CN1C(=O)c2c(F)cc(-c3cnn(C)c3)cc2N2C(=O)CC[C@]12C(=O)Nc1cncc(Cl)c1
InChIKey: FXTOIXOMBUVTTG-QFIPXVFZSA-N
Target: P-type sodium-transporting ATPase4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: A0A143ZZK9
Assay: Inhibition of Plasmodium falciparum Dd2 harboring G358S mutant ATP4 assessed as reduction in Na+-ATPase activity incubated for 10 mins in presence of ATP
Measurement: EC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 468.88, ALogP 2.82, HBA 6, HBD 1, PSA 100.43, QED 0.64
Compound (SMILES): Cc1nc2nc(SCC(=O)O)nn2c(N(C)C)c1Cc1ccccc1
InChIKey: NGTUUTZQSXYGFJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.44, ALogP 2.27, HBA 7, HBD 1, PSA 83.62, QED 0.68
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: GZGBNOYVLYYYCZ-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 410.49, ALogP 4.3, HBA 4, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): CN1CCC(C(=O)N(C)C2CCCCC2)CC(Cn2cc3c(=O)n(C)cc(-c4ccn(C)n4)c3n2)C1
InChIKey: WXBHIVDIUGJUKJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.66, ALogP 2.88, HBA 8, HBD 0, PSA 81.19, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: KPJVSWMSLFZHBU-JCVUEZTISA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity to N-terminal peptide SR3 of C5aR1 (1 to 28 residues)(unknown origin) assessed as dissociation constant by fluorescence based analysis
Measurement: Kd = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 3739.16
Compound (SMILES): Cc1cc(N(c2nccn3nccc23)[C@H]2C[C@H](c3ccn(C)n3)C2)c(F)cc1NC(=O)c1ccnn(-c2ccc(F)cn2)c1=O
InChIKey: OQKQNHSIOOWXRX-XUTJKUGGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 608.61, ALogP 4.33, HBA 11, HBD 1, PSA 128.13, QED 0.28
Compound (SMILES): O=c1[nH]c2c(N3CCN(CCc4c[nH]c5ccc(Cl)cc45)CC3)cccc2n1Cc1ccccc1
InChIKey: RYHBOPBYJJVUMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibition of 5-HT reuptake incubated for 5 mins by fluorescent based microbeta2 scintillation counter analysis
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 486.02, ALogP 4.88, HBA 4, HBD 2, PSA 60.06, QED 0.36
Compound (SMILES): N=C(N)Nc1ncc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: NPRBZWLUWCOAHM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Binding affinity to apo PRMT5 (1 to 637 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.49, ALogP 2.6, HBA 5, HBD 4, PSA 124.2, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: DALDEXOMZPMFCB-VWLOTQADSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 506.75, ALogP 7.15, HBA 4, HBD 3, PSA 87.66, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: BZXYKYPJCLAGCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 571.6, ALogP 3.28, HBA 6, HBD 3, PSA 146.87, QED 0.32
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: IYMDHKFVOAOIPA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 345.38, ALogP 5.15, HBA 4, HBD 1, PSA 50.95, QED 0.54
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(OCc2ccc(C(=O)NO)cc2)cc1
InChIKey: SYNKALRRDSKOEE-YVLHZVERSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 381.39, ALogP 1.31, HBA 5, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)nc1-c1ccc(Cl)cc1
InChIKey: XLRUUSUIZMQUAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2307 nM (pChEMBL 5.639999866485596)
Descriptors: MW 554.84, ALogP 3.51, HBA 8, HBD 3, PSA 159.06, QED 0.31
Compound (SMILES): FC(F)Oc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: MOFSCYLCKRYRCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 82400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 393.39, ALogP 5.62, HBA 5, HBD 1, PSA 60.18, QED 0.44
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: UIVSEBNECYDLKY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.57, ALogP 5.56, HBA 3, HBD 1, PSA 31.5, QED 0.41
Compound (SMILES): FC(F)(F)Oc1cccnc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: XMJQWMQGKUEDEO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NO)cc1
InChIKey: KRKCCDLTTPGCJJ-POHAHGRESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 275.26, ALogP -0.27, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: PBBUXCOFEYBRAY-KTEYECMKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosome alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 303.44, ALogP 0.93, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2C[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIKey: GHGYXSITKLEDOE-AREMUKBSSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) using semi-methylated DNA substrate preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta scintillation counting assay
Measurement: IC50 = 17251 nM (pChEMBL 4.760000228881836)
Descriptors: MW 496.61, ALogP 6.14, HBA 4, HBD 1, PSA 79.61, QED 0.34
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCO[C@@H](CO)C3)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: UZFUFXSYUAZZHY-OAQYLSRUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 547.57, ALogP 1.89, HBA 11, HBD 3, PSA 151.27, QED 0.39
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccc(Cl)cc1
InChIKey: DJLCMJLBDSBITL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.78, ALogP 2.74, HBA 5, HBD 0, PSA 46.32, QED 0.75
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCCc2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: YVRGVXHJDRBTTR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 474.05, ALogP 6.46, HBA 3, HBD 1, PSA 31.5, QED 0.32
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cnccc2c1
InChIKey: OKHDKDIMGACQSW-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 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 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN
InChIKey: OBJAYQYCYGXWNG-NDEPHWFRSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 562.87, ALogP 6.53, HBA 5, HBD 4, PSA 105.48, QED 0.08
Compound (SMILES): COc1cccc(OC)c1/C=N/OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: BAFLBPCOVBWMGO-DNTJNYDQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 433.27, ALogP 2.85, HBA 7, HBD 1, PSA 117.28, QED 0.43
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cncc2c1
InChIKey: BAOSBZJJVIHSQI-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 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 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): O=C(CCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1)NO
InChIKey: FUBWDUPCTFZRTC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.4, ALogP 2.51, HBA 3, HBD 3, PSA 85.43, QED 0.43
Compound (SMILES): CCC(=O)N1CCC[C@H]2[C@@H]3CCc4cc(OCCCN5CCC[C@H]5C)ccc4[C@H]3CC[C@@]21C
InChIKey: UJBQINZGPSDAOQ-RGFKXKKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 7 to 10 mins by automated whole-cell patch clamp recordings
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.68, ALogP 5.79, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human M1 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 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): Cc1c(Cl)cnc2sc3c(N4CC(C#N)C4)ncnc3c12
InChIKey: MOYCLLOHYWIPFT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 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 315.79, ALogP 3.16, HBA 6, HBD 0, PSA 65.7, QED 0.69
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(C)c(O)c5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: UAMNZBVJJKGDBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 541.06, ALogP 5.98, HBA 8, HBD 3, PSA 118.95, QED 0.21
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCNCC1
InChIKey: ZBFCXGKZXRBIFF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 100.1 nM (pChEMBL 7)
Descriptors: MW 433.6, ALogP 4.37, HBA 7, HBD 3, PSA 79.17, QED 0.53
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIKey: ZOMNORZQANASQP-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.65, ALogP 4.71, HBA 7, HBD 1, PSA 77.21, QED 0.34
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: JYTPABMGIHEJTB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 352.4, ALogP 4.89, HBA 5, HBD 1, PSA 74.74, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(c1)N(c1cc(Cl)nc(OCCC(=O)O)n1)CCC2
InChIKey: WKGJWSOINUJCCX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.83, ALogP 3.68, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCC[N+](CC)(CC)Cc1ccccc1.[Br-]
InChIKey: ZJEFVPPOGSLGLK-LMDYQTDMSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 724.13, ALogP 10.02, HBA 4, HBD 3, PSA 79.46, QED 0.04
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)c2cc1NC(=O)CCC(C)C
InChIKey: JFPNCMHAOAKQIG-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 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 = 3068 nM (pChEMBL 5.510000228881836)
Descriptors: MW 558.65, ALogP 7.21, HBA 6, HBD 2, PSA 102.44, QED 0.19
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(C(F)(F)F)cc2)ccc1C[C@H]1COC(=O)N1
InChIKey: RJVFATYIYLQFIV-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 408.38, ALogP 3.55, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): COc1cc2c(N3CCCC3)nc(NCCN(C)C)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: JJRRWLVKNLMRSA-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of Histone H3 peptide from N-terminal Nanoluciferase fusion of full length SPIN1 (unknown origin) transfected in U2OS cells cotransfected with C-terminal Halo tagged-Histone 3.3 preincubated for 24 hrs followed by Nano-Glo substrate addition by NanoBRET assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 490.65, ALogP 4, HBA 8, HBD 1, PSA 65.99, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)[C@@H]1[C@H](CO)CN1c1nc(C)cc(C(F)(F)F)c1C#N)c1ccc(F)c(Cl)c1
InChIKey: PBBZMQSTYBBLDS-PXBRQSFWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.83, ALogP 3.53, HBA 5, HBD 1, PSA 80.46, QED 0.71
Compound (SMILES): Cn1c2c(c3ccccc31)CN(C(=O)NCc1ccc(C(=O)NO)cc1)CC2
InChIKey: SJVBMRGHVUNAII-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal FLAG-tagged recombinant human HDAC10 (2 to 631 residues) expressed in baculovirus infected 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 = 3534 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.43, ALogP 2.57, HBA 4, HBD 3, PSA 86.6, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3c(n(CC4CC4)c4ccc(F)cc34)C2)cc1
InChIKey: AZOSQQGVKOJXRE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 393.46, ALogP 3.87, HBA 4, HBD 2, PSA 57.5, QED 0.51
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1
InChIKey: KNZUNPRTZJZIHO-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to 6his-tagged CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells assessed as inhibition constant measured over 45 mins
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.41, ALogP 1.76, HBA 5, HBD 2, PSA 101.15, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: SLDMFNHLAZTWRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 583.48, ALogP 2.99, HBA 6, HBD 2, PSA 144.07, QED 0.35
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3ncnn3C)cc1-2)C(N)=O
InChIKey: WELKOUQURLSCSG-NSHDSACASA-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 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 350.38, ALogP 2.29, HBA 6, HBD 1, PSA 92.26, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCC(c4cccc5c(S(=O)(=O)c6ccccc6)c[nH]c45)CC3)c2c1
InChIKey: HHOVCKKBLXWMJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibition of 5-HT reuptake incubated for 5 mins by fluorescent based microbeta2 scintillation counter analysis
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 522.67, ALogP 6.17, HBA 4, HBD 2, PSA 92.75, QED 0.27
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCN(C)C)c2c1.O=C(O)/C=C/C(=O)O
InChIKey: PYNQBDJPTXAZRX-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-LSD from 5-HT2A receptor (unknown origin) expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation analysis
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 283.37, ALogP 3.07, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): CC(=O)c1c[nH]c(-c2sc(N(c3cnn(-c4ccncc4F)c3)C3CC3)nc2C(N)=O)c1
InChIKey: QCEHAYINFMPPPM-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 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 451.49, ALogP 3.46, HBA 8, HBD 2, PSA 122.79, QED 0.41
Compound (SMILES): CCn1ncc2cc3cnccc3c(N)c21
InChIKey: MKIBPXQINSGGJY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) expressed in bacteria using KKISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 212.26, ALogP 2.19, HBA 4, HBD 1, PSA 56.73, QED 0.63
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(-c4cncnc4)on3)cc2)c1
InChIKey: NEVGYKYJYBKPHV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 329.36, ALogP 3.81, HBA 6, HBD 1, PSA 76.73, QED 0.6
Compound (SMILES): CNC(=O)c1n[nH]c2ccc(NCc3cc(F)ccc3OCC(F)F)cc12
InChIKey: PURCTPVNRDSZSF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.35, ALogP 3.32, HBA 4, HBD 3, PSA 79.04, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC(Sc2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: GPZSWMNMZDOGSX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 382.49, ALogP 2.88, HBA 6, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)ccn1
InChIKey: OIDBPSOIVPMQGT-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 356.43, ALogP 3.97, HBA 5, HBD 1, PSA 54.19, QED 0.6
Compound (SMILES): C#CCNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: KAGDNVIOQIQHII-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.33, ALogP 2.07, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCC(c4cccc5c(S(=O)(=O)c6ccccc6)c[nH]c45)CC3)c2c1
InChIKey: GSLOZYOVQCXSFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibition of 5-HT reuptake incubated for 5 mins by fluorescent based microbeta2 scintillation counter analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.65, ALogP 5.78, HBA 4, HBD 2, PSA 92.75, QED 0.3
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OC)n1
InChIKey: JRTJUXSROZEUJN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in doxycycline induced Flp-In-T-REx-293 cells transfected with GalphaI preincubated for 15 mins in presence of IBMX followed by forskolin stimulation for 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 251.37, ALogP 4.09, HBA 3, HBD 1, PSA 42.35, QED 0.67