lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCOc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: QIOKSPZUTVTTSH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of NEt-C343 from human RXRalpha-LBD expressed in African green monkey COS-1 cells assessed as inhibition constant incubated for 2 hrs by competitive binding assay
Measurement: Ki = 3157 nM (pChEMBL 5.5)
Descriptors: MW 449.6, ALogP 6.43, HBA 5, HBD 1, PSA 77.24, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIKey: BNJODGRNFTYYKB-LRMMECSQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 1086.22
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(OCC=C(C)C)cc3O2)cc1
InChIKey: OEOPBOGVRHQHSH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 354.4, ALogP 4.45, HBA 5, HBD 1, PSA 64.99, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)cc1
InChIKey: BUXCOYHTBSPMTD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 378.44, ALogP 5.43, HBA 5, HBD 1, PSA 70.83, QED 0.5
Compound (SMILES): Cn1cnnc1[C@H](F)[C@](C)(F)c1cccc(N2Cc3c(cc(C4CC4)cc3C(F)(F)F)C2=O)c1
InChIKey: NPLJWYBSJBJZDL-NZQKXSOJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 476.45, ALogP 5.77, HBA 4, HBD 0, PSA 51.02, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1OCc1ccccc1
InChIKey: CNPVASHDPUJKPV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of wild type human P-gp in human MES-SA/Dx5 cells incubated for 3 days by MTT assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 688.79, ALogP 6.71, HBA 10, HBD 1, PSA 120.18, QED 0.16
Compound (SMILES): COc1cc(C(F)(F)F)cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)n1
InChIKey: GVANWEJQOKJHJE-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 437.45, ALogP 4.34, HBA 7, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccc(C)cc1C)CC2=O
InChIKey: PJYWGNMWEJXUKT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 336.43, ALogP 5.35, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): Cn1c(=O)cc(NC(C)(C)c2ncc(C3CC3)cn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIKey: NSEPTCJLWMVQFB-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.98, ALogP 5.22, HBA 8, HBD 2, PSA 108.52, QED 0.36
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: DEEJZWCXZKOVDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 66.05 nM (pChEMBL 7.179999828338623)
Descriptors: MW 535.18, ALogP 7.14, HBA 4, HBD 3, PSA 69.81, QED 0.2
Compound (SMILES): CCc1cc(N(C)CCOC)c2ccc(CCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: OVKYVCDDPAXHHE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 561.69, ALogP 4.78, HBA 10, HBD 1, PSA 112.8, QED 0.25
Compound (SMILES): O=P(O)(O)Oc1cc(F)c(-c2cc(OP(=O)(O)O)c(OP(=O)(O)O)cc2F)cc1OP(=O)(O)O
InChIKey: VYMXQMGWIPASSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of human SHIP2 catalytic domain (419 to 832 residues) phosphatase activity assessed as phosphate release using Ins(1,3,4,5)P4 as substrate incubated for 20 mins measured using microplate reader
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 574.1, ALogP 1.52, HBA 8, HBD 8, PSA 267.04, QED 0.2
Compound (SMILES): CCC(=O)N(C[C@@H](C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: PABZPWFOALFERZ-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 893.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 364.53, ALogP 4.77, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4cn[nH]c4)c3c2C1
InChIKey: UUDFSTGSYHGEEV-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 365.22, ALogP 2.74, HBA 3, HBD 3, PSA 85.01, QED 0.65
Compound (SMILES): Fc1ncccc1-c1cnc2c(c1)[nH]c1ccncc12
InChIKey: WRHATIIPPJXNIK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Displacement of [18F]-FEH from MAO-A in mouse brain homogenate incubated for 60 mins by imaging analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.26, ALogP 3.31, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): CC(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O)N1CC[C@H](O)C1
InChIKey: QYHVXJRHAPFFKL-PQLKOCLTSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 513.56, ALogP 4.47, HBA 6, HBD 1, PSA 74.49, QED 0.53
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CN=[N+]=[N-])cc3)nc12
InChIKey: PJCNUUONCXAODW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 362.44, ALogP 4.22, HBA 6, HBD 2, PSA 125.48, QED 0.27
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCN(C)CCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: RAJKNXSUPLWLOY-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 595.75, ALogP 2.96, HBA 9, HBD 3, PSA 136.63, QED 0.41
Compound (SMILES): C[C@@H](C(=O)N1CCNC(C)(C)C1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: MEKYUEZOXULJSB-HNNXBMFYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecipitation
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 385.51, ALogP 1.57, HBA 5, HBD 2, PSA 73.37, QED 0.84
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: MLWSIQHUCSUOHY-XQZLXVFMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.56, ALogP 3.94, HBA 9, HBD 3, PSA 120.34, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: QLVGSBXIQFERFK-NBBYSTNSSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at wild type CMKL1 (unknown origin) expressed in COS-7 cells assessed as increase in calcium flux measured for 40 sec by Fluo-2 AM dye based assay
Measurement: EC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1063.18
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3cnn(C)c3)cc2n1C
InChIKey: YTMJWWPAAUFXTD-LLVKDONJSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 350.43, ALogP 2.49, HBA 8, HBD 2, PSA 100.72, QED 0.75
Compound (SMILES): CN(C(=O)Cn1ccnc1)C(c1ccccc1)c1ccccc1
InChIKey: DASJLYSANZOJQC-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.38, ALogP 3.13, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): COc1ccc(F)cc1-c1cncc(/C=C/c2ccc(C(=O)NO)cc2)c1
InChIKey: FSVUVHSFPCZHJB-NSCUHMNNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 364.38, ALogP 4.19, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(Br)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JEFBCKUSPLSOEI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 460.33, ALogP 3.7, HBA 6, HBD 1, PSA 86.35, QED 0.61
Compound (SMILES): CCc1cc(N)c2ccc(OCc3cncc(-n4cc(C5CCCC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: ATXHIJBSVRRQNF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 479.59, ALogP 5.33, HBA 8, HBD 2, PSA 117.76, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JRICIAQONPNSBW-SHNWFWOJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1515.79
Compound (SMILES): C[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cccc2Cl)C(=O)N1C
InChIKey: DQAVYPSHLPBIAS-ZDUSSCGKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity against human STING HAQ variant expressed in HEK-293T cells co-expressing ISRE.ISG54 incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 505.9, ALogP 5.96, HBA 2, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C(F)(F)F)c1OC(C)(C)C(=O)O
InChIKey: BZFWWXOKSUYPMC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 503.4, ALogP 4.67, HBA 6, HBD 1, PSA 86.35, QED 0.49
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3cccc(S(N)(=O)=O)c3)c(C#N)c(-c3ccc(C)cc3)n2)cc1
InChIKey: XDIRTAKGXGZVFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 545.65, ALogP 4.7, HBA 9, HBD 2, PSA 148.06, QED 0.17
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(C5CCCC5)c5cncnc54)c3)cc2n1
InChIKey: BPFZJDZLRUXPRL-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.55, ALogP 5.64, HBA 7, HBD 1, PSA 77.75, QED 0.36
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCCOc1ccc(Cl)cc1.Cl
InChIKey: BENSBJNISNLIDX-KAECKJJSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 281.83, ALogP 4.37, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: DNEPJJIFRIXPKZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.39, ALogP 3.87, HBA 6, HBD 1, PSA 108.21, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-c2ncco2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: RUVBHTKYXOTZGB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using cyano(6-methoxynaphthalen-2-yl)methyl((3-phenyloxiran-2-yl)methyl)carbonate as a substrate assessed as reduction in 6-methoxynaphthaldehyde formation by fluorescence microplate reader assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 445.93, ALogP 4.03, HBA 5, HBD 1, PSA 92.51, QED 0.64
Compound (SMILES): CCC(=O)N(CC1(N2CCNCC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: RQLWHDZQVHWZQP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 400.44, ALogP 2.3, HBA 5, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)n2)c1
InChIKey: RWKDNALMEDWOOP-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 475.42, ALogP 5.35, HBA 6, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): C[C@@H]1[C@@H](c2nncn2C)[C@H]1c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: GNEAQJGMFFJUTG-GESALYCCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 412.42, ALogP 4.51, HBA 4, HBD 0, PSA 51.02, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)ncn3Cc2cccc(F)c2)c(C(F)(F)F)c1
InChIKey: DAHUJQRVFWZQQE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 457.43, ALogP 5.18, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): Cc1nc(NCc2cccs2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KJCRALOGJOLXCU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by TR FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 336.42, ALogP 3.58, HBA 6, HBD 3, PSA 92.51, QED 0.53
Compound (SMILES): CNc1ccc2ccc(OCc3ccnc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: VUUKKOMBNNQMHH-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.89, ALogP 4.22, HBA 8, HBD 2, PSA 103.77, QED 0.43
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1
InChIKey: NVPFAXHXXODQRO-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.25, ALogP 2.75, HBA 4, HBD 2, PSA 74.15, QED 0.72
Compound (SMILES): O=C(Nc1cccc2ccc(=O)[nH]c12)c1ccc([N+](=O)[O-])o1
InChIKey: REKBJBOUOQLGRP-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of mouse UT-B expressed in MDCK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.24, ALogP 2.28, HBA 5, HBD 2, PSA 118.24, QED 0.57
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2[C@H]1C[C@H](O)[C@@H](COc2ccc3ccc(N4CCC4)nc3c2)O1
InChIKey: IZOAMCQDKNSBQI-QZNHQXDQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 498.55, ALogP 2.68, HBA 11, HBD 2, PSA 129.37, QED 0.36
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCCCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: GQPHDBXDJOKWED-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 580.74, ALogP 4.2, HBA 8, HBD 3, PSA 133.39, QED 0.41
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cscn2)[nH]c2ccccc12
InChIKey: XBLZNFDNHCELIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 4.7, HBA 4, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)CCN(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: TTYBEFMUPWUSJY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 643.81, ALogP 4.95, HBA 7, HBD 3, PSA 120.08, QED 0.17
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2ccon2)C(=O)N1
InChIKey: SAMGQUFNHXWKFR-AQNXPRMDSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 543.6, ALogP 0.44, HBA 9, HBD 2, PSA 151.15, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)Cc1ccc(Br)cc1
InChIKey: AQIJMTSZDSRYIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/C797S double mutant (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 8.131 nM (pChEMBL 8.09000015258789)
Descriptors: MW 669.63, ALogP 6.92, HBA 9, HBD 3, PSA 99.58, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JGDANPPRQKFGBQ-VYPWCCQSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to human His-tagged SHP2 N-SH2 domain (2 to 111 residues) expressed in Escherichia coli (DE3) Rosetta2 competent cells assessed as dissociation constant by fluorescence anisotropy assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1133.16
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1cccc(Cl)c1
InChIKey: PNNJRMYRBULSQF-DJKKODMXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.89, ALogP 4.83, HBA 5, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc(F)c(C3CC3)n2)c1
InChIKey: VULGZHCAUCCOEE-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 397.48, ALogP 4.33, HBA 6, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): CCCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: MDSGYDQSLJKTTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 533.63, ALogP 3.21, HBA 8, HBD 2, PSA 135.92, QED 0.3
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-GWVAEIQVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity against human STING HAQ variant expressed in HEK-293T cells co-expressing ISRE.ISG54 incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NCc4ccc(F)cc4)nc32)CC1
InChIKey: WYDZHPSQPMAQIS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 549.74, ALogP 3.67, HBA 9, HBD 1, PSA 68.59, QED 0.41
Compound (SMILES): CC(C)(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIKey: KWAURGCHFYCYPQ-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in presence of veratridine by sodium influx assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 557.52, ALogP 5.73, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCOc5ccc(C6CCC(=O)NC6=O)cc5)cc4)nc4[nH]ccc34)cn2)C1
InChIKey: JQXUGPKGNONGRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 (unknown origin)
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 764.87, ALogP 3.95, HBA 12, HBD 4, PSA 217.09, QED 0.09
Compound (SMILES): CC(C)c1ccc(CC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIKey: KKOLUVANADLONF-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 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 358.87, ALogP 3.14, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): C[C@](O)(c1ccc2cnc(Nc3ccc(-n4ccc(CO)n4)cc3F)cc2n1)C1CCNCC1
InChIKey: IEGUVVCSOPRFMZ-RUZDIDTESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.53, ALogP 3.4, HBA 8, HBD 4, PSA 108.12, QED 0.35
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCN1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: STAHMXIYSLAGBJ-NOZRDPDXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha 2A adrenergic receptor (unknown origin)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 435.62, ALogP 2.98, HBA 6, HBD 1, PSA 53.52, QED 0.64
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C(C)Sc3nncn3C)c2)c1
InChIKey: JOWYGCNDSXPGPH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 3.93, HBA 6, HBD 1, PSA 69.04, QED 0.67
Compound (SMILES): COc1cc(CC(=O)N2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(CC(N)=O)C(=O)CCSCc3ccc(cc3)C(=O)N[C@@H](CCCCN)CN(C(=O)CCC3CCCCC3)CC(=O)N[C@@H](Cc3ccccc3)CN(C(=O)CCc3ccccc3)CC(=O)N[C@@H](Cc3ccccc3)C2)cc(OC)c1
InChIKey: LTYLQIADCJWBNS-HXRSGTAXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 4 hr followed by EGF stimulation by Western blot analysis
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 1425.81
Compound (SMILES): O=C(O)c1ccc2oc(CNC(=O)c3cnn4cccnc34)cc2c1
InChIKey: HMDSISJUQIPTNZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Displacement of fluorescein-labelled probe from wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.31, ALogP 2.1, HBA 6, HBD 2, PSA 109.73, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(S)O[C@H]2[C@H]1F
InChIKey: IAOSONHXVQMOMS-HUYGOBHQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING HAQ mutant expressed in digitonin treated HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation by luciferase reporter gene assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 694.54, ALogP 2.19, HBA 18, HBD 4, PSA 228.76, QED 0.17
Compound (SMILES): CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: GURZUWFSGGFJLA-FTQJZPFOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 390.41, ALogP -2.09, HBA 8, HBD 5, PSA 168.41, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: BIGBPJNDOLLOPE-LJWNLINESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 689.77, ALogP -0.7, HBA 10, HBD 5, PSA 219.74, QED 0.21
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(c2ccccc2)CC1)c1ccccc1
InChIKey: GTAYOEOGYMYOHF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 122.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 350.51, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CC(=O)N(C)CCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: WXXQKJIKLTYEMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta by TR-FRET based Adapta assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 446.46, ALogP 1.87, HBA 9, HBD 1, PSA 101.3, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@H](Cc1ccccc1Br)C(N)=O
InChIKey: NOTBTEPSIBEBDX-CLJLJLNGSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 605.54, ALogP 2.84, HBA 4, HBD 6, PSA 163.19, QED 0.08
Compound (SMILES): CCCN(CCC)Cc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: FLEOKEKDZHOOHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1AR (unknown origin)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.89, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1cccc(Cl)c1
InChIKey: UERGTNHPAUDQLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 436.94, ALogP 4.35, HBA 5, HBD 0, PSA 63.41, QED 0.55
Compound (SMILES): COc1ccccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: PYAFWWXPXHSNDM-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: BUB1 biochemical assay (high ATP)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 547.56, ALogP 5.34, HBA 9, HBD 2, PSA 103.55, QED 0.21
Compound (SMILES): CC1(C)CCCC(C)(C)N1CCOc1ccc(Cl)cc1.Cl
InChIKey: SGUIZGSQOSXRET-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 295.85, ALogP 4.76, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc([C@@H](OC(C)C)C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1F
InChIKey: FOENAZLLPOCDBA-HXUWFJFHSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins in presence compound relative to control
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 640.52, ALogP 4.66, HBA 9, HBD 6, PSA 200.43, QED 0.12
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)c4ccc(Cl)cc4)CC3)c21
InChIKey: ILZKRBIRXPPITK-MQSABZPESA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Binding affinity to wild-type human partial length AKT2 expressed in bacterial expression system assessed as residual binding level by Kinomescan method
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 884.48, ALogP 4.4, HBA 12, HBD 4, PSA 197.48, QED 0.1
Compound (SMILES): Cc1ccc2c(c1)Sc1cc(C)ccc1C2NC(=O)c1ccc(C(F)F)[nH]c1=O
InChIKey: HXGSCOKRKZHAOB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.46, ALogP 4.91, HBA 3, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: JOCTYTTWXFJGIJ-UTGUJQJDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 404.44, ALogP -1.7, HBA 8, HBD 5, PSA 168.41, QED 0.37
Compound (SMILES): Cc1ccccc1Sc1ccc2n[nH]c(=O)n2n1
InChIKey: YINUUADSNKHBHI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of Notum (81 to 451 Cys330Ser) in HEK293T cells expressing TCF-LEF assessed as activation of Wnt signaling using WNT3A as substrate incubated for 16 to 20 mins by Steady-Glo luciferase assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 258.31, ALogP 1.88, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C3CC3)cc(C(F)(F)F)n2)c1
InChIKey: WBVDELLVVOVTEQ-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 447.49, ALogP 5.21, HBA 6, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: XREZIAMDGRLMGZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 369.21, ALogP 1.33, HBA 4, HBD 2, PSA 89.27, QED 0.84
Compound (SMILES): O=C(c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12)N1CCC1
InChIKey: CDRXJWLYNKIDKO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by Q patch-clamp method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 434.49, ALogP 3.58, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): COc1cc(C(=O)O)ccc1-c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
InChIKey: QBEIBRHAHNLGRK-WVDZOPJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 522.57, ALogP 6.9, HBA 3, HBD 2, PSA 65.56, QED 0.29
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2nccnc2c1
InChIKey: IRQBQPNOWKSJBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA peptide substrate incubated for 2 hrs by by electrophoretic mobility change analysis
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 402.44, ALogP 2.77, HBA 8, HBD 2, PSA 91.75, QED 0.54
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1cccs1
InChIKey: QDJVUINYHZXGMP-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate
Measurement: IC50 = 33120 nM (pChEMBL 4.480000019073486)
Descriptors: MW 405.45, ALogP 2.48, HBA 6, HBD 1, PSA 71.11, QED 0.83
Compound (SMILES): CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c2cc1F
InChIKey: YICDYXUSGXQKLK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GST-tagged TRKA (G443 to G796 residues) (unknown origin) expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate incubated for 180 mins in presence of ATP by ATP-Kinase-Glo assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 513.5, ALogP 6.49, HBA 5, HBD 3, PSA 88.17, QED 0.23
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1cccnc1
InChIKey: MBHMORKSXNOYLA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha measured after 2 hrs by fluorescence polarization plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 4.86, HBA 3, HBD 2, PSA 53.35, QED 0.72
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: GAESUMXHPCHJKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 587.81, ALogP 7.06, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)N[C@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: PSMAXDXRRXYNRF-LUKCZKMGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 789.89, ALogP 0.31, HBA 11, HBD 6, PSA 257.04, QED 0.17
Compound (SMILES): Cc1cccc2sc(NC(=O)COc3ccc4cc(/C=C5/SC(=O)NC5=O)ccc4c3)nc12
InChIKey: JHUAWJKZVUHRNQ-VXLYETTFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 475.55, ALogP 5.1, HBA 7, HBD 2, PSA 97.39, QED 0.39
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1cccc(C(F)(F)F)c1
InChIKey: KRBOLMZIHCLEGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 470.49, ALogP 4.71, HBA 5, HBD 0, PSA 63.41, QED 0.47
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)c3ccc(Br)cc3)nc(Nc3cccc(S(N)(=O)=O)c3)c2C#N)cc1
InChIKey: MRKBPPGUJITWCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 594.52, ALogP 5.45, HBA 8, HBD 2, PSA 138.83, QED 0.16
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C=C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: NONZLXFUBQFSBF-OXJNMPFZSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 6035 nM (pChEMBL 5.21999979019165)
Descriptors: MW 450.54, ALogP 0.86, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCCO)nc3c2)[C@@H](O)[C@H]1O
InChIKey: SIHODQCZASLZLJ-MQYXYMALSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 448.53, ALogP 1.88, HBA 9, HBD 5, PSA 142.34, QED 0.29
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: UHEJRAABOOBYET-LEWJYISDSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 1742 nM (pChEMBL 5.760000228881836)
Descriptors: MW 507.6, ALogP 0.1, HBA 5, HBD 7, PSA 206.28, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AKSIEPNWFYPGLK-KZHWKFAQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 (179 to 323 residues) expressed in Escherichia coli BL21 using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1801.04
Compound (SMILES): COc1ccc(NC(=O)COc2ccc3cc(/C=C4/SC(=O)NC4=O)ccc3c2)cc1
InChIKey: CJGFPWJALLMAFT-RGVLZGJSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.47, ALogP 4.19, HBA 6, HBD 2, PSA 93.73, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(=O)NCCOCCOCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: DYVYFXANYPFJHA-QXWTZTBTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-conjugated JQ1 from BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21-DE3 rosetta cells incubated for 15 mins by competitive fluorescence polarization assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 855.3, ALogP 2.51, HBA 14, HBD 3, PSA 221.74, QED 0.1
Compound (SMILES): COc1nc(C(=O)Nc2cc([C@H](C)Sc3nncn3C)ccn2)ccc1Cl
InChIKey: BCMVFSZLNYZQDT-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.88, ALogP 3.37, HBA 8, HBD 1, PSA 94.82, QED 0.63
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1ccccc1[N+](=O)[O-])[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: AHLZTODDWYJSII-UDSSINMLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.45, ALogP 3.18, HBA 8, HBD 0, PSA 100.37, QED 0.3
Compound (SMILES): COc1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)ccc1C(N)=O
InChIKey: TYWBRXBULSRDSV-PHIMTYICSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 424.43, ALogP 3.03, HBA 7, HBD 4, PSA 128.18, QED 0.56
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: KPJWNNCZUKQAOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.55, ALogP 6.48, HBA 3, HBD 2, PSA 74.43, QED 0.28