lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)c1cccc(Nc2nc(C)c(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)s2)n1
InChIKey: FLNSZPSGBYDYIC-INIZCTEOSA-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 569.71, ALogP 3.79, HBA 9, HBD 2, PSA 130.59, QED 0.35
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc3c(s2)CS(=O)(=O)CC3)CC1
InChIKey: IBVLGEDAFCCDRL-AOOOYVTPSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.99, ALogP 2.36, HBA 10, HBD 2, PSA 145.75, QED 0.54
Compound (SMILES): Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C3CC3)c2)ccn1
InChIKey: OWZSSTHDQSTULI-QFIPXVFZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AKK1 in HEK293F cells assessed as reduction in phospho mu2 formation incubated for 3 hrs by Western blot analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 338.5, ALogP 5.08, HBA 3, HBD 1, PSA 48.14, QED 0.77
Compound (SMILES): Cc1cccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)c1
InChIKey: QDBYXSKOJNEYQG-WTQRLHSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as beta arrestin-2 recruitment incubated for 3 days by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.51, ALogP 3.78, HBA 4, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(C6CCOCC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: JZDVDJUAHRWFGW-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 532.61, ALogP 4.82, HBA 10, HBD 1, PSA 118.79, QED 0.32
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: OJSWNBSTDSTLPO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.47, ALogP 2.99, HBA 10, HBD 4, PSA 162.28, QED 0.26
Compound (SMILES): COc1cc(OC)cc(-c2nc(N)nc(-c3ccccc3)c2C#N)c1
InChIKey: SZQFSZMJTLCNNM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 332.36, ALogP 3.28, HBA 6, HBD 1, PSA 94.05, QED 0.79
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2cccnc2)[C@@H](O)[C@H]1O
InChIKey: HFITZPAHQARGSO-XZDPQHSOSA-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 339.4, ALogP 1.32, HBA 7, HBD 3, PSA 110.08, QED 0.66
Compound (SMILES): CC1(C)CN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S(=O)(=O)N1
InChIKey: VYMHXRQVMRBRMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 6.35 nM (pChEMBL 8.199999809265137)
Descriptors: MW 485.6, ALogP 2.57, HBA 9, HBD 3, PSA 124.75, QED 0.38
Compound (SMILES): COC(=O)C(CC(C)C)NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: VTELDULEAOXXCR-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 = 714.6 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.41, ALogP 1.04, HBA 5, HBD 3, PSA 127.59, QED 0.67
Compound (SMILES): C=CCC(Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIKey: XAQHZUWFFBGXRB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 415.52, ALogP 5.03, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: RVBOVQZYZBAOSV-LSEJGAGWSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity of SARS-COV2 S-RBD by BLI assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 3589.2
Compound (SMILES): Cc1ccc(F)c(C(O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2cnc4c(c2)OCCO4)C3)c1
InChIKey: ZGPJOPWGDZZTHH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 475.5, ALogP 1.18, HBA 7, HBD 1, PSA 109.27, QED 0.66
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4C[C@@H](F)[C@@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: FKYQKEPZOSULON-IEKZBVHVSA-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 517.53, ALogP 3.86, HBA 6, HBD 1, PSA 74.49, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccn(C)n3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: NLYAPVAELRSSDV-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 = 6.198 nM (pChEMBL 8.210000038146973)
Descriptors: MW 465.56, ALogP 2.83, HBA 10, HBD 3, PSA 112.47, QED 0.37
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3cccc4cnn(C)c34)cc2=O)CC1)c1ccccc1
InChIKey: LMBBGTNHFCLGPB-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.59, ALogP 3.34, HBA 7, HBD 1, PSA 93.25, QED 0.45
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)c2ccccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VJWNPRMPVLCACK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human H2R expressed in HEK293T-qs5-HA cells by flow cytometry analysis
Measurement: Kd = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 998.42, ALogP 9.48, HBA 9, HBD 5, PSA 210.97, QED 0.01
Compound (SMILES): Cn1c(NCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: SYGBGJUAXSCMIQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 426.52, ALogP 3.79, HBA 7, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: QKWOMHVPTCUCFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to wild-type human full length p38-alpha (M1 to S360 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 551.43, ALogP 5.95, HBA 6, HBD 1, PSA 64.86, QED 0.31
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccnc6)CC5)cc4)CC3)c2c1
InChIKey: ZEIIEAHVFXVYNQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 4588 nM (pChEMBL 5.340000152587891)
Descriptors: MW 588.8, ALogP 6.45, HBA 6, HBD 1, PSA 79.26, QED 0.15
Compound (SMILES): Fc1cc(-c2ccc3c(n2)[nH]c2ccncc23)ccn1
InChIKey: JUPWIBZGGFVBCU-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): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC
InChIKey: UCSYKUAZQWUWGJ-SNVBAGLBSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to SOS1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.41, ALogP 4.73, HBA 6, HBD 2, PSA 82.29, QED 0.6
Compound (SMILES): Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc1c[nH]cn1
InChIKey: IOYFYUOBKSQTFF-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 458.36, ALogP 3.19, HBA 7, HBD 3, PSA 90.99, QED 0.48
Compound (SMILES): Cc1conc1C[C@@H](C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: ZBYUPJQFQJKKTD-CYBMUJFWSA-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 400.4, ALogP 5.51, HBA 3, HBD 0, PSA 46.34, QED 0.58
Compound (SMILES): CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12
InChIKey: LZYWVOKHWFMDJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 308.39, ALogP 3.08, HBA 3, HBD 2, PSA 75.01, QED 0.73
Compound (SMILES): C=CC(=O)N1CCCC(Cn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: HRXQGTQIQVBOLN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 422.49, ALogP 2.52, HBA 8, HBD 1, PSA 108.39, QED 0.61
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4C[C@@H](O)[C@H](F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: FKYQKEPZOSULON-DURYTUKUSA-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 517.53, ALogP 3.86, HBA 6, HBD 1, PSA 74.49, QED 0.5
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12
InChIKey: XSSVQBRBIVEDFV-BOZXGXCHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 388.46, ALogP 3.58, HBA 6, HBD 0, PSA 78.9, QED 0.32
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: QKWNZGZXTOQLON-WPUDHWPRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 659.77, ALogP -1.23, HBA 10, HBD 9, PSA 257.59, QED 0.06
Compound (SMILES): COc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: JREJWPGPNAQDPQ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 556.63, ALogP 5.47, HBA 9, HBD 4, PSA 144.32, QED 0.24
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1cccc(-c2c(C)nnn2C2CCNCC2)n1
InChIKey: ZTOZKPMRBSUSPC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 391.52, ALogP 4.8, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1F)C(=O)O
InChIKey: YBIAPQMODPOASP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 914.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 455.36, ALogP 3.36, HBA 7, HBD 1, PSA 95.58, QED 0.55
Compound (SMILES): CCc1cc([C@]2(c3ccc(F)c(-c4cccnc4C(F)F)c3)N=C(N)N(C)C2=O)cc(CC)n1
InChIKey: KCAUVZVHEBQUAP-VWLOTQADSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu mutant-derived peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 467.5, ALogP 4.38, HBA 5, HBD 1, PSA 84.47, QED 0.58
Compound (SMILES): Cn1cnnc1[C@@H]1C[C@@H]1c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1
InChIKey: JTHLGCZMRQAPGA-ZIAGYGMSSA-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: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.4, ALogP 4.23, HBA 5, HBD 2, PSA 88.49, QED 0.51
Compound (SMILES): CNc1ccc2ccc(OCc3cc(-n4cc(Cl)c5c(N)ncnc54)ncn3)cc2n1
InChIKey: IANJGIOSAXNQRI-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 432.88, ALogP 3.62, HBA 9, HBD 2, PSA 116.66, QED 0.43
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)cnn2C)c1C#N
InChIKey: FHQQDTPXSJNQCO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 370.42, ALogP 2.63, HBA 6, HBD 2, PSA 113.38, QED 0.58
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)CO)c2)n1)OCC
InChIKey: HRWWSLOOYSKNMT-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 581.58, ALogP 4.31, HBA 11, HBD 2, PSA 155.28, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)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](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: NCTZKXFEIKKURA-OYQPPJIOSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Binding affinity towards GLP-2 receptor in human HEK293 cells measured by fluorescence assay
Measurement: IC50 = 53.01 nM (pChEMBL 7.28000020980835)
Descriptors: MW 3364.82
Compound (SMILES): COC1=C(Cc2ccc(-c3cn(Cc4ccccc4)cc(C(=O)O)c3=O)s2)C(=O)N(c2ccc3ccccc3c2)C1
InChIKey: YIGVZXFIAKXNEU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 562.65, ALogP 5.97, HBA 6, HBD 1, PSA 88.84, QED 0.25
Compound (SMILES): N#Cc1cccc(-c2nc3c4cnn(CCc5ccc(C(=O)Nc6ccccc6N)cc5)c4nc(N)n3n2)c1
InChIKey: UQCHHZDJWVSCKK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 514.55, ALogP 3.67, HBA 10, HBD 3, PSA 165.83, QED 0.28
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCSCC1)c1cccc(C(F)(F)F)n1
InChIKey: VORGVVJIDSUOPP-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.64, ALogP 4.93, HBA 5, HBD 0, PSA 39.68, QED 0.53
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(CC[C@H](NC(=O)C5(N)CCN(c6ncnc7[nH]ccc67)CC5)c5ccc(Cl)cc5)CC4)c3C2=O)C1=O
InChIKey: FXQOKIZZBUCTAM-UJGAEZNTSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Binding affinity to DNA-tagged AKT2 (unknown origin) assessed as dissociation constant by q-PCR based competitive binding assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1058.63
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 666.5 nM (pChEMBL 6.179999828338623)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): COc1ccc2c(c1)Sc1cnccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: DXIVFQRUOLGERM-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 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.41, ALogP 3.78, HBA 5, HBD 2, PSA 84.08, QED 0.66
Compound (SMILES): CCc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(CC)c1OC(C)(C)C(=O)O
InChIKey: MLGJXSULEWHHOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 493.48, ALogP 4.35, HBA 7, HBD 1, PSA 95.58, QED 0.48
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2cc(C)c(O)c(C)c2)CC1
InChIKey: DGLIXDWRFHOIHI-XUTHUYCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 873.85, ALogP 5.56, HBA 7, HBD 4, PSA 165.38, QED 0.14
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: NLUQVZVYDAYLMT-GCQDIAHQSA-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 503.33, ALogP 3.04, HBA 9, HBD 3, PSA 120.34, QED 0.38
Compound (SMILES): C#CCNC(=O)/C=C/c1cccc(C#N)c1
InChIKey: FBUPRUQEENFUMS-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.24, ALogP 1.32, HBA 2, HBD 1, PSA 52.89, QED 0.6
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCNS3(=O)=O)n2)c1
InChIKey: HMYRHTUJSGBXRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 9.96 nM (pChEMBL 8)
Descriptors: MW 485.6, ALogP 2.48, HBA 9, HBD 2, PSA 113.75, QED 0.41
Compound (SMILES): Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)ncnc3c2F)c2ccccc2c1
InChIKey: BSIRLWLPTUFZHK-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.45, ALogP 3.63, HBA 6, HBD 2, PSA 74.17, QED 0.53
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCNC(=O)/C=C/c3ccccc3)cc2CN2CCc3ccccc3C21
InChIKey: JLUNMAOWHJLLLM-OBGWFSINSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 538.69, ALogP 5.67, HBA 5, HBD 2, PSA 73.91, QED 0.26
Compound (SMILES): CCc1cc(N2CCNCC2)c2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: GUYBMXXSCOQLGY-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 560.67, ALogP 3.9, HBA 11, HBD 2, PSA 124.83, QED 0.3
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(N)=O
InChIKey: AXVOWGRAKBVUPA-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 1062.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: DMZLRPBMBWXKNG-PYHODHCZSA-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 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 745.88, ALogP 0.86, HBA 10, HBD 5, PSA 219.74, QED 0.23
Compound (SMILES): CC(C)(O)CCOc1ccc2c(F)c(N3CC(=O)NS3(=O)=O)c(O)cc2c1
InChIKey: MIHPKSTWQYHSSK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTPN1 (unknown origin) by Mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 398.41, ALogP 1.41, HBA 6, HBD 3, PSA 116.17, QED 0.7
Compound (SMILES): CN(c1ncnc2[nH]c3ccccc3c12)C1CCCN(CCC#N)C1
InChIKey: MTHRIEGYBMPDSI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.43, ALogP 2.93, HBA 5, HBD 1, PSA 71.84, QED 0.79
Compound (SMILES): O=C1N[C@@H](CC(=O)N2CCCC2)C(=O)N[C@H](C(=O)NCc2cccc3ccccc23)CCCCCCCCCC1Cc1ccccc1
InChIKey: BIYWNZHLLWTFDM-VJCCDJHTSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.85, ALogP 5.82, HBA 4, HBD 3, PSA 107.61, QED 0.3
Compound (SMILES): CC(F)(F)c1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
InChIKey: YHZJWWWKJOYZLI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.85, ALogP 3.75, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(Nc4ccccc4OC)c3)[nH]c12
InChIKey: APTMEHXNVBAXJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated for 60 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by IMAP-FP assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 457.53, ALogP 3.62, HBA 5, HBD 3, PSA 99.35, QED 0.51
Compound (SMILES): COC(=O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: SPSDMYXFAZBFQK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.33, ALogP 2.19, HBA 7, HBD 1, PSA 98.73, QED 0.57
Compound (SMILES): CCc1cc(N)c2ccc(OCc3cncc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: FCQXVNRWUPEOEJ-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 445.91, ALogP 4.32, HBA 8, HBD 2, PSA 117.76, QED 0.41
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N(C)C(C)=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: WEMBXYLJGBGCSQ-HNNXBMFYSA-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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 554.7, ALogP 3.9, HBA 8, HBD 2, PSA 124.6, QED 0.43
Compound (SMILES): CNc1ccc2ccc(OCc3cc(Br)cc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: HINCXKPXAGLVTI-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 509.8, ALogP 5.59, HBA 7, HBD 2, PSA 90.88, QED 0.32
Compound (SMILES): N/C(=N/C(=N/S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: MSVSLPJGDPHDNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 583.55, ALogP 5.29, HBA 3, HBD 1, PSA 103.72, QED 0.33
Compound (SMILES): Cc1c(Nc2ncc3cc(Cl)c(C4CCN(C5COC5)CC4)cc3n2)cnn1C1CC1
InChIKey: IAONRTHJRPJWJO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by voltage clamp assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 438.96, ALogP 4.44, HBA 7, HBD 1, PSA 68.1, QED 0.63
Compound (SMILES): CC(C)CN(c1ccc(N(C)C)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIKey: CCNXVTQJZNWCSZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 486.63, ALogP 4.36, HBA 6, HBD 0, PSA 76.15, QED 0.58
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(=O)O)cn3)cc2F)N1CC(C)(C)F
InChIKey: IGRMTMPDGKXECQ-PVPMGCCUSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 493.53, ALogP 6.29, HBA 3, HBD 2, PSA 69.22, QED 0.34
Compound (SMILES): CSc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: MOAJQWKFKCJUKP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of human N-terminal His6-tagged KDM2A (M1 to P517 residues) expressed in insect cells using H3K36(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Alphascreen assay
Measurement: IC50 = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 186.19, ALogP 0.19, HBA 4, HBD 2, PSA 83.05, QED 0.51
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ULKYCGXHQIHCIJ-JFJPMHKVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1509.7
Compound (SMILES): CNc1ccc2sc(CC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: OPXOPHGGAFETEJ-HJNVTSSZSA-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 508.58, ALogP 3.29, HBA 11, HBD 3, PSA 128.93, QED 0.32
Compound (SMILES): CCOC(=O)[C@H](OCc1cnnn1[C@@H](CO)C(=O)OC)[C@@H](OCc1cnnn1[C@@H](CO)C(=O)OC)C(=O)OCC
InChIKey: VBIJIUALFVOVTB-WNRNVDISSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 572.53, ALogP -2.12, HBA 18, HBD 2, PSA 225.54, QED 0.15
Compound (SMILES): OC1CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1
InChIKey: HVELYDDHAUZMMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 328.8, ALogP 3.24, HBA 4, HBD 2, PSA 65.04, QED 0.76
Compound (SMILES): CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC
InChIKey: NLWYFXIKIPVWHJ-QGZVFWFLSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 23.11 nM (pChEMBL 7.639999866485596)
Descriptors: MW 438.5, ALogP 2.43, HBA 5, HBD 1, PSA 78.41, QED 0.66
Compound (SMILES): O=C(O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: BICDHWPHEXMVAT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.31, ALogP 2.1, HBA 6, HBD 2, PSA 109.73, QED 0.59
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(N3CCCC3=O)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: USBCASUPFDRGEP-HSZRJFAPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 513.64, ALogP 4.19, HBA 5, HBD 1, PSA 82.85, QED 0.51
Compound (SMILES): COc1cc(OC)c(Cl)c(C#Cc2cnc(NC(=O)N3CCCc4ccc(C=O)nc43)cc2OC(C)C)c1Cl
InChIKey: CFRMTCSQKMAMNE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 569.45, ALogP 5.78, HBA 7, HBD 1, PSA 102.88, QED 0.3
Compound (SMILES): Cc1nn(C2CCOC2)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
InChIKey: SRCPXFGLZXVTBM-PUODRLBUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): O=c1c2ccccc2[se]n1-c1cccc(Cl)c1
InChIKey: NNBKJFDJYNBTBP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 680.77 nM (pChEMBL 6.170000076293945)
Descriptors: MW 308.63
Compound (SMILES): CCCCC(CC)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C(C)C)c(-c3ccccc3)cc2=O)CC1
InChIKey: PPEUYPRDDXGHTR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 509.69, ALogP 4.57, HBA 5, HBD 1, PSA 82.85, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)Cc1ccccc1
InChIKey: IEUIFNRSXNCVOU-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 = 4.363 nM (pChEMBL 8.359999656677246)
Descriptors: MW 590.73, ALogP 6.16, HBA 9, HBD 3, PSA 99.58, QED 0.14
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: LSEAQLOYCHTEOK-OKILXGFUSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Inhibition of human recombinant EPHA1 incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 392.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 432.45, ALogP 3.77, HBA 7, HBD 3, PSA 97.86, QED 0.58
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCOc1cccc(Br)n1
InChIKey: IOUKAQLHORTKRT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 440.31, ALogP 3.2, HBA 8, HBD 2, PSA 117.76, QED 0.46
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2F)o1
InChIKey: LBYAQMWZIBBHTI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ measured after 20 mins by HPLC method
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 325.34, ALogP 4.38, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2c1
InChIKey: VYHBICOAICVVEQ-NOOVBMIQSA-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 403.49, ALogP 2.66, HBA 7, HBD 4, PSA 123.21, QED 0.39
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccccc1
InChIKey: MEBKIEPFQXEEGQ-YBFXNURJSA-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.45, ALogP 4.18, HBA 5, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): O=C(NC/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: GYOHZGSOPOKUQR-VZCXRCSSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 557.86, ALogP 5.6, HBA 5, HBD 2, PSA 93.09, QED 0.41
Compound (SMILES): CNc1ccc2ccc(OCc3nc(-n4cc(Cl)c5c(N)ncnc54)cs3)cc2n1
InChIKey: JEHSFGJDCHXWQY-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 = 10 nM (pChEMBL 8)
Descriptors: MW 437.92, ALogP 4.28, HBA 9, HBD 2, PSA 103.77, QED 0.42
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1C
InChIKey: KROMNCNZWHBYKH-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.45, ALogP 2.2, HBA 9, HBD 2, PSA 113.61, QED 0.73
Compound (SMILES): COc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1
InChIKey: YKGQUBOYHDWACY-KRWDZBQOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AKK1 in HEK293F cells assessed as reduction in phospho mu2 formation incubated for 3 hrs by Western blot analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 325.41, ALogP 3.38, HBA 5, HBD 1, PSA 81.16, QED 0.84
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCOC(=O)c3ccccc3)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(OCOC(=O)c3ccccc3)O[C@H]2[C@H]1F
InChIKey: VXYRMCPXLZELMV-MRVPWCHISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 930.67, ALogP 4, HBA 24, HBD 2, PSA 299.82, QED 0.11
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](Cc4cccc(Cl)c4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: DEZRBEYZZAERHP-SMJDGYGBSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3656.7